vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.01.14 22:43:39
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 HC\=CH2
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 HC=CH2
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.215 0.493 0.535- 20 1.83 19 1.83 21 1.83
2 0.783 0.491 0.470- 7 1.09 3 1.41
3 0.806 0.551 0.482- 8 1.09 9 1.10 2 1.41
4 0.156 0.396 0.569- 10 1.09 12 1.09 11 1.09 19 1.50
5 0.296 0.523 0.485- 13 1.09 14 1.09 15 1.09 20 1.49
6 0.141 0.569 0.515- 16 1.09 17 1.09 18 1.09 21 1.50
7 0.768 0.483 0.421- 2 1.09
8 0.800 0.595 0.451- 3 1.09
9 0.828 0.555 0.527- 3 1.10
10 0.156 0.349 0.596- 4 1.09
11 0.152 0.437 0.604- 4 1.09
12 0.128 0.396 0.533- 4 1.09
13 0.330 0.506 0.485- 5 1.09
14 0.289 0.548 0.438- 5 1.09
15 0.291 0.558 0.526- 5 1.09
16 0.105 0.569 0.512- 6 1.09
17 0.151 0.587 0.564- 6 1.09
18 0.155 0.601 0.477- 6 1.09
19 0.199 0.405 0.532- 4 1.50 1 1.83
20 0.266 0.464 0.493- 5 1.49 1 1.83
21 0.157 0.499 0.506- 6 1.50 1 1.83
LATTYP: Found a simple tetragonal cell.
ALAT = 20.0000000000
C/A-ratio = 1.5000000000
Lattice vectors:
A1 = ( 0.0000000000, 20.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 20.0000000000)
A3 = ( 30.0000000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of structural, dynamic, and magnetic symmetry:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The overall configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 12000.0000
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
position of ions in fractional coordinates (direct lattice)
0.214909100 0.493046830 0.535064420
0.783137140 0.490806480 0.469943830
0.806038450 0.551339370 0.482388190
0.155854380 0.395992430 0.568504590
0.295966560 0.523005420 0.485085270
0.140824030 0.568630700 0.515392100
0.768105430 0.482748330 0.420829630
0.799553820 0.595188280 0.451362310
0.827931210 0.554989910 0.526500710
0.156158060 0.348925690 0.595851120
0.151512490 0.437314200 0.603576650
0.128371560 0.395933360 0.532799540
0.330446200 0.506117860 0.485240300
0.288685450 0.548000880 0.437973540
0.290703980 0.557770020 0.526331800
0.104619360 0.569478150 0.512185330
0.151247060 0.586593200 0.564363880
0.154862510 0.600815970 0.476653850
0.199290480 0.404589580 0.531877670
0.265516330 0.464429000 0.493211490
0.157114010 0.498587650 0.505912900
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 1 1 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.033333333 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
0.000000000 0.050000000 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 1.000000000
Length of vectors
0.033333333 0.050000000 0.050000000
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 1 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 1 k-points in BZ NKDIM = 1 number of bands NBANDS= 52
number of dos NEDOS = 301 number of ions NIONS = 21
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = ******
max r-space proj IRMAX = 1373 max aug-charges IRDMAX= 4213
dimension x,y,z NGX = 150 NGY = 98 NGZ = 98
dimension x,y,z NGXF= 300 NGYF= 196 NGZF= 196
support grid NGXF= 300 NGYF= 196 NGZF= 196
ions per type = 1 5 12 3
NGX,Y,Z is equivalent to a cutoff of 8.31, 8.15, 8.15 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.62, 16.29, 16.29 a.u.
SYSTEM = vinyl-trimethoxy-silane break HC=CH2
POSCAR = vinyl-trimethoxy-silane break HC=CH2
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
0.78313714 0.49080648 0.46994383
0.80603845 0.55133937 0.48238819
0.15585438 0.39599243 0.56850459
0.29596656 0.52300542 0.48508527
0.14082403 0.56863070 0.51539210
0.76810543 0.48274833 0.42082963
0.79955382 0.59518828 0.45136231
0.82793121 0.55498991 0.52650071
0.15615806 0.34892569 0.59585112
0.15151249 0.43731420 0.60357665
0.12837156 0.39593336 0.53279954
0.33044620 0.50611786 0.48524030
0.28868545 0.54800088 0.43797354
0.29070398 0.55777002 0.52633180
0.10461936 0.56947815 0.51218533
0.15124706 0.58659320 0.56436388
0.15486251 0.60081597 0.47665385
0.19929048 0.40458958 0.53187767
0.26551633 0.46442900 0.49321149
0.15711401 0.49858765 0.50591290
position of ions in cartesian coordinates (Angst):
6.44727300 9.86093660 10.70128840
23.49411420 9.81612960 9.39887660
24.18115350 11.02678740 9.64776380
4.67563140 7.91984860 11.37009180
8.87899680 10.46010840 9.70170540
4.22472090 11.37261400 10.30784200
23.04316290 9.65496660 8.41659260
23.98661460 11.90376560 9.02724620
24.83793630 11.09979820 10.53001420
4.68474180 6.97851380 11.91702240
4.54537470 8.74628400 12.07153300
3.85114680 7.91866720 10.65599080
9.91338600 10.12235720 9.70480600
8.66056350 10.96001760 8.75947080
8.72111940 11.15540040 10.52663600
3.13858080 11.38956300 10.24370660
4.53741180 11.73186400 11.28727760
4.64587530 12.01631940 9.53307700
5.97871440 8.09179160 10.63755340
7.96548990 9.28858000 9.86422980
4.71342030 9.97175300 10.11825800
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 217789
maximum and minimum number of plane-waves per node : 217789 217789
maximum number of plane-waves: 217789
maximum index in each direction:
IXMAX= 48 IYMAX= 32 IZMAX= 32
IXMIN= -48 IYMIN= -32 IZMIN= -32
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 196 to avoid them
WARNING: aliasing errors must be expected set NGY to 140 to avoid them
WARNING: aliasing errors must be expected set NGZ to 140 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 620650. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1706. kBytes
fftplans : 103494. kBytes
grid : 394665. kBytes
one-center: 129. kBytes
wavefun : 90656. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 97 NGY = 65 NGZ = 65
(NGX =300 NGY =196 NGZ =196)
gives a total of 409825 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 54.0000000 magnetization 21.0000000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1282
Maximum index for augmentation-charges 992 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.077
Maximum number of real-space cells 2x 3x 3
Maximum number of reciprocal cells 3x 2x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) : 0.4329601E+03 (-0.9449083E+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 = 3206.36327428
-Hartree energ DENC = -4907.67568750
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 169.55750495
PAW double counting = 1690.75319013 -1681.43868334
entropy T*S EENTRO = 0.00482823
eigenvalues EBANDS = -330.78352402
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 432.96009528 eV
energy without entropy = 432.95526705 energy(sigma->0) = 432.95848587
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 360
total energy-change (2. order) :-0.2767476E+03 (-0.2582532E+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 = 3206.36327428
-Hartree energ DENC = -4907.67568750
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 169.55750495
PAW double counting = 1690.75319013 -1681.43868334
entropy T*S EENTRO = -0.00777316
eigenvalues EBANDS = -607.51854084
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 156.21247707 eV
energy without entropy = 156.22025023 energy(sigma->0) = 156.21506812
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.2050745E+03 (-0.1924567E+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 = 3206.36327428
-Hartree energ DENC = -4907.67568750
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 169.55750495
PAW double counting = 1690.75319013 -1681.43868334
entropy T*S EENTRO = 0.00722934
eigenvalues EBANDS = -812.60804438
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -48.86202397 eV
energy without entropy = -48.86925331 energy(sigma->0) = -48.86443375
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 284
total energy-change (2. order) :-0.4670492E+02 (-0.4557457E+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 = 3206.36327428
-Hartree energ DENC = -4907.67568750
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 169.55750495
PAW double counting = 1690.75319013 -1681.43868334
entropy T*S EENTRO = 0.00579791
eigenvalues EBANDS = -859.31153793
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.56694895 eV
energy without entropy = -95.57274686 energy(sigma->0) = -95.56888159
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 304
total energy-change (2. order) :-0.1573249E+01 (-0.1567962E+01)
number of electron 53.9999994 magnetization 19.7225423
augmentation part 2.7291663 magnetization 17.7975224
Broyden mixing:
rms(total) = 0.29984E+01 rms(broyden)= 0.29962E+01
rms(prec ) = 0.30562E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 3206.36327428
-Hartree energ DENC = -4907.67568750
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 169.55750495
PAW double counting = 1690.75319013 -1681.43868334
entropy T*S EENTRO = 0.00579791
eigenvalues EBANDS = -860.88478723
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -97.14019826 eV
energy without entropy = -97.14599616 energy(sigma->0) = -97.14213089
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) : 0.5288611E+02 (-0.1271231E+02)
number of electron 53.9999984 magnetization 18.5203090
augmentation part 2.4974716 magnetization 16.3323001
Broyden mixing:
rms(total) = 0.14090E+01 rms(broyden)= 0.14081E+01
rms(prec ) = 0.14392E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9084
0.9084
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 3206.36327428
-Hartree energ DENC = -5027.94617864
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 225.11680521
PAW double counting = 2446.77622286 -2438.63841654
entropy T*S EENTRO = 0.00645735
eigenvalues EBANDS = -742.11144247
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -44.25408540 eV
energy without entropy = -44.26054275 energy(sigma->0) = -44.25623785
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 280
total energy-change (2. order) :-0.2923618E+02 (-0.2728735E+01)
number of electron 53.9999981 magnetization 17.4273890
augmentation part 2.3117128 magnetization 15.2742870
Broyden mixing:
rms(total) = 0.87821E+00 rms(broyden)= 0.87796E+00
rms(prec ) = 0.89199E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8729
0.9494 0.7964
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 3206.36327428
-Hartree energ DENC = -5085.60042041
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 203.97135094
PAW double counting = 3077.26263919 -3069.32676088
entropy T*S EENTRO = 0.00892835
eigenvalues EBANDS = -692.34846692
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -73.49026292 eV
energy without entropy = -73.49919127 energy(sigma->0) = -73.49323903
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.7621097E+01 (-0.2554236E+00)
number of electron 53.9999982 magnetization 15.6822563
augmentation part 2.3171154 magnetization 13.5695413
Broyden mixing:
rms(total) = 0.56141E+00 rms(broyden)= 0.56135E+00
rms(prec ) = 0.57079E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0956
1.5208 1.1194 0.6466
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 3206.36327428
-Hartree energ DENC = -5101.50455050
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 198.36534449
PAW double counting = 3386.27500721 -3378.16427027
entropy T*S EENTRO = 0.00964895
eigenvalues EBANDS = -678.63500698
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -81.11136027 eV
energy without entropy = -81.12100922 energy(sigma->0) = -81.11457658
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.1359562E+02 (-0.4739921E+00)
number of electron 53.9999982 magnetization 14.4765827
augmentation part 2.3183667 magnetization 12.3967589
Broyden mixing:
rms(total) = 0.27108E+00 rms(broyden)= 0.27091E+00
rms(prec ) = 0.27485E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1953
2.0606 1.2623 0.7989 0.6594
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 3206.36327428
-Hartree energ DENC = -5120.58027201
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 188.01555314
PAW double counting = 3700.92506474 -3692.64008626
entropy T*S EENTRO = 0.01290279
eigenvalues EBANDS = -662.98261430
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -94.70698508 eV
energy without entropy = -94.71988787 energy(sigma->0) = -94.71128601
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 280
total energy-change (2. order) :-0.5020919E+01 (-0.1411373E+00)
number of electron 53.9999982 magnetization 13.0374942
augmentation part 2.2878332 magnetization 11.0082340
Broyden mixing:
rms(total) = 0.21179E+00 rms(broyden)= 0.21168E+00
rms(prec ) = 0.21429E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1852
1.8048 1.8048 0.8465 0.8465 0.6233
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 3206.36327428
-Hartree energ DENC = -5129.74354152
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 184.38602952
PAW double counting = 3772.43462854 -3764.12674276
entropy T*S EENTRO = 0.01223215
eigenvalues EBANDS = -655.23297707
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.72790431 eV
energy without entropy = -99.74013646 energy(sigma->0) = -99.73198170
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.2760907E+01 (-0.7393810E-01)
number of electron 53.9999982 magnetization 10.8788544
augmentation part 2.2744441 magnetization 8.8715314
Broyden mixing:
rms(total) = 0.16597E+00 rms(broyden)= 0.16586E+00
rms(prec ) = 0.16764E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3484
2.4006 2.4006 0.9858 0.9858 0.7075 0.6102
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 3206.36327428
-Hartree energ DENC = -5131.58975163
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 182.11637101
PAW double counting = 3743.20755249 -3734.86836541
entropy T*S EENTRO = 0.01290110
eigenvalues EBANDS = -653.90998574
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -102.48881136 eV
energy without entropy = -102.50171246 energy(sigma->0) = -102.49311173
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.2850632E+01 (-0.1112323E+00)
number of electron 53.9999982 magnetization 9.1358577
augmentation part 2.2768749 magnetization 7.1754356
Broyden mixing:
rms(total) = 0.11466E+00 rms(broyden)= 0.11437E+00
rms(prec ) = 0.11565E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4853
3.7344 2.2616 1.2677 0.9045 0.9045 0.6239 0.7005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 3206.36327428
-Hartree energ DENC = -5133.31021423
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 179.69483335
PAW double counting = 3714.07547883 -3705.69206379
entropy T*S EENTRO = 0.01208484
eigenvalues EBANDS = -652.66202959
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -105.33944377 eV
energy without entropy = -105.35152861 energy(sigma->0) = -105.34347205
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1261865E+01 (-0.5212805E-01)
number of electron 53.9999982 magnetization 7.8956552
augmentation part 2.2725379 magnetization 5.9533930
Broyden mixing:
rms(total) = 0.86615E-01 rms(broyden)= 0.86349E-01
rms(prec ) = 0.87796E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5150
4.4548 2.2917 1.1543 1.1543 0.8956 0.8956 0.6173 0.6560
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 3206.36327428
-Hartree energ DENC = -5135.06375846
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 178.63680409
PAW double counting = 3701.40832010 -3693.03225192
entropy T*S EENTRO = 0.01239456
eigenvalues EBANDS = -651.10528379
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -106.60130860 eV
energy without entropy = -106.61370316 energy(sigma->0) = -106.60544012
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.7994113E+00 (-0.1229836E-01)
number of electron 53.9999982 magnetization 7.1666663
augmentation part 2.2712694 magnetization 5.2432446
Broyden mixing:
rms(total) = 0.70959E-01 rms(broyden)= 0.70921E-01
rms(prec ) = 0.71777E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5354
5.1977 2.1122 1.6751 1.0117 0.9331 0.9331 0.7269 0.6371 0.5921
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 3206.36327428
-Hartree energ DENC = -5134.52068521
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 177.83133265
PAW double counting = 3696.04240218 -3687.67519986
entropy T*S EENTRO = 0.01139893
eigenvalues EBANDS = -651.63243546
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -107.40071994 eV
energy without entropy = -107.41211887 energy(sigma->0) = -107.40451958
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 280
total energy-change (2. order) :-0.4248870E+00 (-0.2724395E-02)
number of electron 53.9999982 magnetization 6.3808704
augmentation part 2.2718122 magnetization 4.4409265
Broyden mixing:
rms(total) = 0.57647E-01 rms(broyden)= 0.57635E-01
rms(prec ) = 0.58345E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5563
5.4788 1.9713 1.7062 1.4918 1.0077 1.0077 0.9248 0.7506 0.6121 0.6121
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 3206.36327428
-Hartree energ DENC = -5134.29468321
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 177.41523283
PAW double counting = 3701.68525452 -3693.31910803
entropy T*S EENTRO = 0.01281900
eigenvalues EBANDS = -651.86758886
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -107.82560692 eV
energy without entropy = -107.83842592 energy(sigma->0) = -107.82987992
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.4579521E+00 (-0.1889839E-02)
number of electron 53.9999982 magnetization 5.4005237
augmentation part 2.2697798 magnetization 3.4621109
Broyden mixing:
rms(total) = 0.45496E-01 rms(broyden)= 0.45487E-01
rms(prec ) = 0.45919E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6468
6.5606 2.3435 2.3435 1.3532 0.8769 0.8769 0.9289 0.9289 0.6842 0.6094
0.6094
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 3206.36327428
-Hartree energ DENC = -5133.74659586
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 176.96101336
PAW double counting = 3706.38727616 -3698.01966231
entropy T*S EENTRO = 0.01276726
eigenvalues EBANDS = -652.42082440
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -108.28355897 eV
energy without entropy = -108.29632624 energy(sigma->0) = -108.28781473
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.3899426E+00 (-0.1743223E-02)
number of electron 53.9999982 magnetization 4.7056518
augmentation part 2.2709642 magnetization 2.7640858
Broyden mixing:
rms(total) = 0.38175E-01 rms(broyden)= 0.38163E-01
rms(prec ) = 0.38523E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6352
6.8382 2.4426 2.4426 1.2810 1.2810 0.9705 0.9705 0.7402 0.7402 0.6239
0.6462 0.6462
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 3206.36327428
-Hartree energ DENC = -5133.04655574
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 176.53728959
PAW double counting = 3708.61767121 -3700.24887670
entropy T*S EENTRO = 0.01293004
eigenvalues EBANDS = -653.08842684
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -108.67350161 eV
energy without entropy = -108.68643165 energy(sigma->0) = -108.67781163
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 280
total energy-change (2. order) :-0.2482431E+00 (-0.5727038E-03)
number of electron 53.9999982 magnetization 3.6970607
augmentation part 2.2706971 magnetization 1.7554800
Broyden mixing:
rms(total) = 0.29304E-01 rms(broyden)= 0.29294E-01
rms(prec ) = 0.29670E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7660
8.0521 3.0982 2.3511 1.9726 1.3968 0.9518 0.8813 0.8813 0.7160 0.6268
0.6761 0.6768 0.6768
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 3206.36327428
-Hartree energ DENC = -5132.81948173
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 176.28939935
PAW double counting = 3709.10972006 -3700.73945737
entropy T*S EENTRO = 0.01293992
eigenvalues EBANDS = -653.31733175
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -108.92174470 eV
energy without entropy = -108.93468462 energy(sigma->0) = -108.92605801
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.2383352E+00 (-0.8052445E-03)
number of electron 53.9999982 magnetization 3.2978288
augmentation part 2.2692475 magnetization 1.3575765
Broyden mixing:
rms(total) = 0.21371E-01 rms(broyden)= 0.21347E-01
rms(prec ) = 0.21537E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8117
9.1812 3.5422 2.1226 2.1226 1.3926 1.2049 0.8715 0.8715 0.8366 0.6410
0.6410 0.7070 0.6148 0.6148
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 3206.36327428
-Hartree energ DENC = -5132.26807407
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 176.02610660
PAW double counting = 3707.11240102 -3698.74069621
entropy T*S EENTRO = 0.01292349
eigenvalues EBANDS = -653.84520756
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -109.16007990 eV
energy without entropy = -109.17300339 energy(sigma->0) = -109.16438773
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 288
total energy-change (2. order) :-0.5949229E-01 (-0.9431109E-04)
number of electron 53.9999982 magnetization 2.7849705
augmentation part 2.2696007 magnetization 0.8449385
Broyden mixing:
rms(total) = 0.15869E-01 rms(broyden)= 0.15865E-01
rms(prec ) = 0.16074E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8958
10.1781 4.1468 2.1920 2.1920 1.4864 1.4864 0.9323 0.9323 0.9120 0.6633
0.6633 0.7551 0.6212 0.6377 0.6377
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 3206.36327428
-Hartree energ DENC = -5131.89641444
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 175.95474826
PAW double counting = 3706.58755952 -3698.21618560
entropy T*S EENTRO = 0.01291370
eigenvalues EBANDS = -654.20466046
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -109.21957219 eV
energy without entropy = -109.23248590 energy(sigma->0) = -109.22387676
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.6833564E-01 (-0.1087395E-03)
number of electron 53.9999982 magnetization 2.4823111
augmentation part 2.2707142 magnetization 0.5426542
Broyden mixing:
rms(total) = 0.10324E-01 rms(broyden)= 0.10322E-01
rms(prec ) = 0.10510E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0087
11.4598 5.1086 2.3308 2.3308 1.4539 1.4539 1.4322 0.6733 0.6733 0.8611
0.8611 0.8714 0.7377 0.6223 0.6348 0.6348
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 3206.36327428
-Hartree energ DENC = -5131.44900676
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 175.88105774
PAW double counting = 3705.50781372 -3697.13741739
entropy T*S EENTRO = 0.01287825
eigenvalues EBANDS = -654.64570022
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -109.28790784 eV
energy without entropy = -109.30078609 energy(sigma->0) = -109.29220059
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.2966179E-01 (-0.3108942E-04)
number of electron 53.9999982 magnetization 2.2950408
augmentation part 2.2702189 magnetization 0.3550839
Broyden mixing:
rms(total) = 0.69362E-02 rms(broyden)= 0.69353E-02
rms(prec ) = 0.70741E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0576
12.3205 5.5757 2.4814 2.4814 1.9228 1.3446 1.3446 0.9190 0.9190 0.8829
0.8829 0.6672 0.6672 0.6874 0.6182 0.6327 0.6327
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 3206.36327428
-Hartree energ DENC = -5131.39026549
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 175.85866593
PAW double counting = 3705.93304698 -3697.56359935
entropy T*S EENTRO = 0.01290550
eigenvalues EBANDS = -654.71079002
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -109.31756963 eV
energy without entropy = -109.33047512 energy(sigma->0) = -109.32187146
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.2026758E-01 (-0.2165814E-04)
number of electron 53.9999982 magnetization 2.2022919
augmentation part 2.2700142 magnetization 0.2621737
Broyden mixing:
rms(total) = 0.44813E-02 rms(broyden)= 0.44794E-02
rms(prec ) = 0.45846E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1286
13.2497 6.2226 2.9309 2.2376 2.2376 1.5101 1.5101 1.1056 0.8932 0.8932
0.6666 0.6666 0.8148 0.8148 0.6845 0.6293 0.6293 0.6184
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 3206.36327428
-Hartree energ DENC = -5131.32343422
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 175.84136728
PAW double counting = 3706.66208148 -3698.29311234
entropy T*S EENTRO = 0.01291241
eigenvalues EBANDS = -654.78011865
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -109.33783721 eV
energy without entropy = -109.35074962 energy(sigma->0) = -109.34214135
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.3937407E-02 (-0.6930097E-05)
number of electron 53.9999982 magnetization 2.1514176
augmentation part 2.2701489 magnetization 0.2113225
Broyden mixing:
rms(total) = 0.31346E-02 rms(broyden)= 0.31343E-02
rms(prec ) = 0.32155E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1374
13.7266 6.5782 3.3258 2.2065 2.2065 1.6833 1.2273 1.2273 1.1034 0.8944
0.8944 0.9066 0.6643 0.6643 0.7592 0.6644 0.6298 0.6298 0.6185
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 3206.36327428
-Hartree energ DENC = -5131.25330891
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 175.83763596
PAW double counting = 3706.90522902 -3698.53559970
entropy T*S EENTRO = 0.01291555
eigenvalues EBANDS = -654.85111336
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -109.34177462 eV
energy without entropy = -109.35469017 energy(sigma->0) = -109.34607980
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.5620350E-02 (-0.5180174E-05)
number of electron 53.9999982 magnetization 2.1149386
augmentation part 2.2701279 magnetization 0.1750008
Broyden mixing:
rms(total) = 0.20974E-02 rms(broyden)= 0.20967E-02
rms(prec ) = 0.21493E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1637
14.0992 6.8969 3.7190 2.3471 2.3471 1.8847 1.4186 1.4186 1.0182 0.8888
0.8888 0.6643 0.6643 0.8711 0.8711 0.7486 0.6320 0.6320 0.6494 0.6148
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 3206.36327428
-Hartree energ DENC = -5131.20760137
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 175.83186238
PAW double counting = 3706.98499999 -3698.61491779
entropy T*S EENTRO = 0.01291029
eigenvalues EBANDS = -654.89711529
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -109.34739497 eV
energy without entropy = -109.36030526 energy(sigma->0) = -109.35169840
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.7236627E-02 (-0.4589958E-05)
number of electron 53.9999982 magnetization 2.0991656
augmentation part 2.2701432 magnetization 0.1592859
Broyden mixing:
rms(total) = 0.14979E-02 rms(broyden)= 0.14977E-02
rms(prec ) = 0.15277E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1654
14.3176 7.1267 4.1723 2.3867 2.3867 2.0791 1.4594 1.4594 0.9998 0.9998
0.8921 0.8921 0.6637 0.6637 0.8714 0.8714 0.7033 0.6374 0.6374 0.6352
0.6174
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 3206.36327428
-Hartree energ DENC = -5131.17800526
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 175.82434691
PAW double counting = 3706.95568591 -3698.58555267
entropy T*S EENTRO = 0.01291046
eigenvalues EBANDS = -654.92648377
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -109.35463160 eV
energy without entropy = -109.36754206 energy(sigma->0) = -109.35893509
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.6302200E-02 (-0.1500632E-05)
number of electron 53.9999982 magnetization 2.0855085
augmentation part 2.2701649 magnetization 0.1456432
Broyden mixing:
rms(total) = 0.10930E-02 rms(broyden)= 0.10929E-02
rms(prec ) = 0.11120E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1803
14.4551 7.4027 4.6269 2.4103 2.4103 2.3198 1.6869 1.3276 1.3276 1.0404
0.8740 0.8740 0.9530 0.9530 0.6639 0.6639 0.7287 0.7287 0.6348 0.6348
0.6335 0.6175
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 3206.36327428
-Hartree energ DENC = -5131.17283824
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 175.81821782
PAW double counting = 3706.79354853 -3698.42354983
entropy T*S EENTRO = 0.01291152
eigenvalues EBANDS = -654.93169042
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -109.36093380 eV
energy without entropy = -109.37384532 energy(sigma->0) = -109.36523764
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 188
total energy-change (2. order) :-0.9216972E-02 (-0.2306279E-05)
number of electron 53.9999982 magnetization 2.0790577
augmentation part 2.2701682 magnetization 0.1391722
Broyden mixing:
rms(total) = 0.70886E-03 rms(broyden)= 0.70871E-03
rms(prec ) = 0.72243E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.2043
14.5680 7.7526 5.1803 2.9798 2.3354 2.3354 1.9248 1.4078 1.4078 0.8783
0.8783 0.9207 0.9207 0.9906 0.9537 0.6639 0.6639 0.7376 0.6926 0.6319
0.6319 0.6270 0.6155
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 3206.36327428
-Hartree energ DENC = -5131.17447381
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 175.80996101
PAW double counting = 3706.65674389 -3698.28707034
entropy T*S EENTRO = 0.01291268
eigenvalues EBANDS = -654.93069102
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -109.37015077 eV
energy without entropy = -109.38306345 energy(sigma->0) = -109.37445500
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 196
total energy-change (2. order) :-0.4869728E-02 (-0.1104717E-05)
number of electron 53.9999982 magnetization 2.0752014
augmentation part 2.2701651 magnetization 0.1353162
Broyden mixing:
rms(total) = 0.49536E-03 rms(broyden)= 0.49524E-03
rms(prec ) = 0.50423E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.2043
14.6324 8.0113 5.5530 3.3121 2.3129 2.3129 2.0011 1.2951 1.2951 1.2390
1.2390 0.8830 0.8830 0.9267 0.9267 0.6640 0.6640 0.7923 0.7923 0.6686
0.6303 0.6303 0.6186 0.6186
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 3206.36327428
-Hartree energ DENC = -5131.16499376
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 175.80529499
PAW double counting = 3706.63384829 -3698.26419396
entropy T*S EENTRO = 0.01291232
eigenvalues EBANDS = -654.94035519
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -109.37502050 eV
energy without entropy = -109.38793282 energy(sigma->0) = -109.37932461
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.2766702E-02 (-0.8400896E-06)
number of electron 53.9999982 magnetization 2.0720821
augmentation part 2.2701643 magnetization 0.1321817
Broyden mixing:
rms(total) = 0.34634E-03 rms(broyden)= 0.34624E-03
rms(prec ) = 0.35340E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.2445
14.7258 8.4594 6.1194 3.7178 2.4238 2.4238 2.1249 1.6271 1.4065 1.4065
1.1318 0.8833 0.8833 0.9174 0.9174 0.6641 0.6641 0.8600 0.8600 0.7328
0.6340 0.6340 0.6575 0.6193 0.6193
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 3206.36327428
-Hartree energ DENC = -5131.15095155
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 175.80231387
PAW double counting = 3706.68615338 -3698.31640019
entropy T*S EENTRO = 0.01291262
eigenvalues EBANDS = -654.95428215
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -109.37778720 eV
energy without entropy = -109.39069982 energy(sigma->0) = -109.38209141
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.1696828E-02 (-0.1007496E-05)
number of electron 53.9999982 magnetization 2.0711637
augmentation part 2.2701620 magnetization 0.1312575
Broyden mixing:
rms(total) = 0.20012E-03 rms(broyden)= 0.19994E-03
rms(prec ) = 0.20667E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.2517
14.8023 8.9602 6.5351 4.0050 2.4896 2.4896 2.2363 1.7114 1.2998 1.2602
1.1508 1.1508 0.9045 0.9045 0.9214 0.9214 0.6641 0.6641 0.7965 0.7965
0.7142 0.6294 0.6294 0.6712 0.6180 0.6180
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 3206.36327428
-Hartree energ DENC = -5131.14080751
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 175.80042841
PAW double counting = 3706.75312327 -3698.38330762
entropy T*S EENTRO = 0.01291249
eigenvalues EBANDS = -654.96429989
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -109.37948403 eV
energy without entropy = -109.39239652 energy(sigma->0) = -109.38378819
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.4196643E-03 (-0.2018947E-06)
number of electron 53.9999982 magnetization 2.0708947
augmentation part 2.2701619 magnetization 0.1309908
Broyden mixing:
rms(total) = 0.11968E-03 rms(broyden)= 0.11964E-03
rms(prec ) = 0.12474E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.2443
14.8267 9.3213 6.6495 4.2228 2.5412 2.5412 2.1264 1.8919 1.3226 1.3226
1.2062 1.2062 0.9967 0.9967 0.8948 0.8948 0.6641 0.6641 0.8591 0.8591
0.7359 0.7113 0.6343 0.6343 0.6299 0.6299 0.6130
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 3206.36327428
-Hartree energ DENC = -5131.13771550
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 175.79992395
PAW double counting = 3706.76584287 -3698.39602895
entropy T*S EENTRO = 0.01291239
eigenvalues EBANDS = -654.96730527
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -109.37990369 eV
energy without entropy = -109.39281608 energy(sigma->0) = -109.38420782
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.2485312E-03 (-0.2080993E-06)
number of electron 53.9999982 magnetization 2.0707258
augmentation part 2.2701658 magnetization 0.1308248
Broyden mixing:
rms(total) = 0.77705E-04 rms(broyden)= 0.77617E-04
rms(prec ) = 0.81742E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.2466
14.8415 9.6536 6.7337 4.4780 2.6477 2.6477 2.1248 2.1248 1.4881 1.4881
1.1667 1.1667 1.1655 0.9016 0.9016 0.9272 0.9272 0.6641 0.6641 0.8021
0.8021 0.7568 0.7025 0.6341 0.6341 0.6235 0.6235 0.6124
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 3206.36327428
-Hartree energ DENC = -5131.13494684
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 175.79959450
PAW double counting = 3706.75261662 -3698.38281294
entropy T*S EENTRO = 0.01291223
eigenvalues EBANDS = -654.96998262
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -109.38015222 eV
energy without entropy = -109.39306446 energy(sigma->0) = -109.38445630
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1600253E-03 (-0.1076800E-06)
number of electron 53.9999982 magnetization 2.0706172
augmentation part 2.2701595 magnetization 0.1307259
Broyden mixing:
rms(total) = 0.53511E-04 rms(broyden)= 0.53413E-04
rms(prec ) = 0.56834E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.2321
14.8555 9.7998 6.8166 4.6239 2.8310 2.7086 2.2059 2.2059 1.5510 1.5510
1.1873 1.0923 1.0923 1.0239 1.0239 0.8985 0.8985 0.6641 0.6641 0.8642
0.8642 0.7532 0.7532 0.6315 0.6315 0.6519 0.6519 0.6152 0.6205
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 3206.36327428
-Hartree energ DENC = -5131.13290835
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 175.79938784
PAW double counting = 3706.74461769 -3698.37482290
entropy T*S EENTRO = 0.01291181
eigenvalues EBANDS = -654.97196517
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -109.38031225 eV
energy without entropy = -109.39322406 energy(sigma->0) = -109.38461619
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.5326887E-04 (-0.5662816E-07)
number of electron 53.9999982 magnetization 2.0705768
augmentation part 2.2701582 magnetization 0.1306858
Broyden mixing:
rms(total) = 0.35076E-04 rms(broyden)= 0.35054E-04
rms(prec ) = 0.37140E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.2229
14.8644 9.9047 6.8869 4.7627 3.2675 2.4883 2.4883 1.9681 1.9681 1.3534
1.3534 1.1985 1.1985 1.0528 0.8967 0.8967 0.9113 0.9113 0.6641 0.6641
0.8367 0.8367 0.7608 0.7608 0.6747 0.6315 0.6315 0.6164 0.6164 0.6206
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 3206.36327428
-Hartree energ DENC = -5131.13169353
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 175.79929828
PAW double counting = 3706.74673565 -3698.37694250
entropy T*S EENTRO = 0.01291180
eigenvalues EBANDS = -654.97314204
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -109.38036552 eV
energy without entropy = -109.39327732 energy(sigma->0) = -109.38466945
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1826218E-04 (-0.2263620E-07)
number of electron 53.9999982 magnetization 2.0705633
augmentation part 2.2701609 magnetization 0.1306692
Broyden mixing:
rms(total) = 0.21109E-04 rms(broyden)= 0.21080E-04
rms(prec ) = 0.22816E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.2052
14.8667 9.9488 6.9086 4.8575 3.3948 2.5642 2.5642 1.9934 1.9934 1.4227
1.4227 1.1983 1.1983 1.0894 0.9423 0.9423 0.9126 0.9126 0.6641 0.6641
0.9227 0.9227 0.7888 0.7888 0.6990 0.6343 0.6343 0.6477 0.6119 0.6245
0.6245
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 3206.36327428
-Hartree energ DENC = -5131.13108772
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 175.79925977
PAW double counting = 3706.74583830 -3698.37604107
entropy T*S EENTRO = 0.01291198
eigenvalues EBANDS = -654.97373186
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -109.38038378 eV
energy without entropy = -109.39329576 energy(sigma->0) = -109.38468777
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.9301188E-05 (-0.1360182E-07)
number of electron 53.9999982 magnetization 2.0705633
augmentation part 2.2701609 magnetization 0.1306692
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 3206.36327428
-Hartree energ DENC = -5131.13082193
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 175.79924565
PAW double counting = 3706.74431397 -3698.37451414
entropy T*S EENTRO = 0.01291205
eigenvalues EBANDS = -654.97399550
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -109.38039308 eV
energy without entropy = -109.39330513 energy(sigma->0) = -109.38469710
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.7125 2 -59.2978 3 -59.0897 4 -59.0648 5 -59.6364
6 -59.6532 7 -42.6637 8 -42.6073 9 -42.2811 10 -41.5758
11 -41.7888 12 -41.5603 13 -42.1702 14 -42.1464 15 -42.3616
16 -42.2635 17 -42.3476 18 -42.2009 19 -79.7528 20 -80.4264
21 -80.4690
E-fermi : -5.5983 XC(G=0): -0.2887 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.8522 1.00000
2 -24.4175 1.00000
3 -23.5343 1.00000
4 -18.5707 1.00000
5 -16.8415 1.00000
6 -16.7925 1.00000
7 -16.1620 1.00000
8 -14.1701 1.00000
9 -12.8865 1.00000
10 -11.5468 1.00000
11 -11.2067 1.00000
12 -11.1890 1.00000
13 -10.9254 1.00000
14 -10.7855 1.00000
15 -10.7288 1.00000
16 -10.3744 1.00000
17 -9.8383 1.00000
18 -9.5649 1.00000
19 -9.2311 1.00000
20 -8.7300 1.00000
21 -7.8172 1.00000
22 -7.3113 1.00000
23 -6.8281 1.00000
24 -6.7657 1.00000
25 -6.5251 1.00000
26 -6.2369 1.00003
27 -6.2308 1.00004
28 -5.8515 1.03521
29 -2.1021 -0.00000
30 -1.7454 -0.00000
31 -0.6035 -0.00000
32 -0.3763 -0.00000
33 -0.3272 -0.00000
34 -0.1257 0.00000
35 0.0439 0.00000
36 0.0866 0.00000
37 0.1387 0.00000
38 0.1698 0.00000
39 0.2365 0.00000
40 0.2682 0.00000
41 0.3312 0.00000
42 0.3404 0.00000
43 0.3676 0.00000
44 0.4350 0.00000
45 0.4797 0.00000
46 0.4808 0.00000
47 0.5307 0.00000
48 0.5379 0.00000
49 0.5886 0.00000
50 0.6187 0.00000
51 0.6580 0.00000
52 0.6752 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.6360 1.00000
2 -24.2227 1.00000
3 -23.2971 1.00000
4 -18.1974 1.00000
5 -16.8074 1.00000
6 -16.7530 1.00000
7 -16.1087 1.00000
8 -13.7068 1.00000
9 -12.6414 1.00000
10 -11.4295 1.00000
11 -11.1234 1.00000
12 -10.8740 1.00000
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14 -10.7303 1.00000
15 -10.6920 1.00000
16 -10.2979 1.00000
17 -9.5945 1.00000
18 -9.5082 1.00000
19 -9.1426 1.00000
20 -8.4531 1.00000
21 -7.5476 1.00000
22 -7.1246 1.00000
23 -6.6076 1.00000
24 -6.5192 1.00000
25 -6.4320 1.00000
26 -5.7412 0.96472
27 -4.8197 -0.00000
28 -3.5796 -0.00000
29 -1.5819 -0.00000
30 -1.3715 -0.00000
31 -0.5243 -0.00000
32 -0.2864 -0.00000
33 -0.2278 0.00000
34 -0.0389 0.00000
35 0.1232 0.00000
36 0.1618 0.00000
37 0.1704 0.00000
38 0.2604 0.00000
39 0.2730 0.00000
40 0.3135 0.00000
41 0.3517 0.00000
42 0.3924 0.00000
43 0.4185 0.00000
44 0.4604 0.00000
45 0.5067 0.00000
46 0.5135 0.00000
47 0.5551 0.00000
48 0.5643 0.00000
49 0.6018 0.00000
50 0.6466 0.00000
51 0.6607 0.00000
52 0.6820 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.726 27.529 0.024 0.007 0.005 0.044 0.013 0.010
27.529 38.425 0.033 0.010 0.007 0.060 0.018 0.013
0.024 0.033 4.361 -0.000 0.002 8.138 -0.000 0.003
0.007 0.010 -0.000 4.365 0.000 -0.000 8.145 0.000
0.005 0.007 0.002 0.000 4.356 0.003 0.000 8.128
0.044 0.060 8.138 -0.000 0.003 15.194 -0.000 0.005
0.013 0.018 -0.000 8.145 0.000 -0.000 15.208 0.001
0.010 0.013 0.003 0.000 8.128 0.005 0.001 15.176
pseudopotential strength for first ion, spin component: 2
19.669 27.451 0.010 -0.005 0.001 0.019 -0.010 0.002
27.451 38.317 0.014 -0.007 0.002 0.026 -0.014 0.003
0.010 0.014 4.334 -0.005 -0.001 8.087 -0.009 -0.002
-0.005 -0.007 -0.005 4.338 -0.001 -0.009 8.095 -0.002
0.001 0.002 -0.001 -0.001 4.338 -0.002 -0.002 8.095
0.019 0.026 8.087 -0.009 -0.002 15.100 -0.016 -0.005
-0.010 -0.014 -0.009 8.095 -0.002 -0.016 15.114 -0.004
0.002 0.003 -0.002 -0.002 8.095 -0.005 -0.004 15.114
total augmentation occupancy for first ion, spin component: 1
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-1.526 1.103 2.734 0.242 -0.122 -0.724 -0.054 0.054
-1.163 0.875 0.242 1.688 -0.130 -0.047 -0.370 0.056
-0.464 0.329 -0.122 -0.130 3.674 0.055 0.054 -1.099
0.559 -0.328 -0.724 -0.047 0.055 0.221 0.018 -0.018
0.397 -0.242 -0.054 -0.370 0.054 0.018 0.095 -0.020
0.169 -0.100 0.054 0.056 -1.099 -0.018 -0.020 0.353
total augmentation occupancy for first ion, spin component: 2
0.416 -0.238 0.017 -0.002 0.000 -0.013 -0.005 -0.001
-0.238 0.219 0.190 0.193 0.057 -0.018 -0.023 -0.007
0.017 0.190 0.341 0.271 0.078 -0.048 -0.028 -0.004
-0.002 0.193 0.271 0.291 0.069 -0.025 -0.042 -0.005
0.000 0.057 0.078 0.069 0.089 -0.004 -0.006 -0.039
-0.013 -0.018 -0.048 -0.025 -0.004 0.008 0.002 -0.001
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-0.001 -0.007 -0.004 -0.005 -0.039 -0.001 -0.000 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 1617.79880 1415.02219 173.54190 144.83532 -270.29696 -266.33935
Hartree 2135.47648 1955.34918 1040.30557 68.29770 -236.96484 -230.02391
E(xc) -211.99333 -211.82315 -212.88339 0.37578 -0.06729 0.04436
Local -4311.39924 -3929.97276 -1794.20354 -205.11155 506.06195 496.44482
n-local -82.91769 -84.92272 -91.55920 1.06205 1.07630 -2.47833
augment 11.91519 12.47569 14.96586 -0.51753 -0.47595 0.67984
Kinetic 829.32161 832.76574 865.46674 -12.31910 -3.58191 2.67725
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -10.8540093 -10.1616788 -3.4219214 -3.3773275 -4.2486948 1.0046831
in kB -1.4491706 -1.3567343 -0.4568771 -0.4509231 -0.5672635 0.1341400
external PRESSURE = -1.0875940 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.682E+02 -.119E+03 -.920E+02 0.675E+02 0.116E+03 0.929E+02 -.281E+00 -.258E+01 -.340E+01 -.855E-05 0.380E-04 -.415E-05
0.552E+02 0.110E+03 -.156E+02 -.556E+02 -.110E+03 0.179E+02 0.279E+01 0.418E+01 -.248E+01 0.243E-04 0.280E-05 -.256E-04
-.303E+02 -.675E+02 -.166E+02 0.307E+02 0.655E+02 0.159E+02 -.210E+01 -.205E+01 0.107E+01 0.301E-04 0.874E-05 -.172E-04
0.131E+03 0.124E+03 -.108E+03 -.135E+03 -.125E+03 0.109E+03 0.533E+01 0.692E+00 -.216E+01 -.627E-04 0.121E-04 0.360E-04
-.155E+03 -.105E+03 0.357E+02 0.159E+03 0.108E+03 -.368E+02 -.395E+01 -.403E+01 0.105E+01 -.218E-04 0.114E-04 0.714E-05
0.101E+03 -.173E+03 -.117E+01 -.102E+03 0.176E+03 0.124E+01 0.212E+01 -.485E+01 -.489E+00 -.120E-04 -.773E-05 0.393E-05
0.271E+02 0.161E+02 0.472E+02 -.299E+02 -.175E+02 -.522E+02 0.224E+01 0.752E+00 0.515E+01 0.935E-05 0.229E-05 -.876E-06
0.847E+01 -.499E+02 0.291E+02 -.945E+01 0.545E+02 -.324E+02 0.105E+01 -.455E+01 0.322E+01 0.695E-05 0.978E-06 -.384E-05
-.315E+02 -.918E+01 -.441E+02 0.346E+02 0.968E+01 0.483E+02 -.332E+01 -.256E+00 -.446E+01 0.709E-05 0.126E-05 -.119E-05
0.149E+02 0.702E+02 -.448E+02 -.147E+02 -.756E+02 0.478E+02 -.118E-01 0.500E+01 -.291E+01 -.116E-04 -.290E-04 0.232E-04
0.287E+02 -.231E+02 -.707E+02 -.298E+02 0.274E+02 0.746E+02 0.748E+00 -.434E+01 -.365E+01 -.136E-04 0.327E-04 0.249E-04
0.716E+02 0.292E+02 0.286E+02 -.761E+02 -.291E+02 -.326E+02 0.435E+01 -.581E-01 0.382E+01 -.400E-04 0.414E-05 -.204E-04
-.803E+02 0.788E+01 0.423E+01 0.861E+02 -.995E+01 -.419E+01 -.556E+01 0.179E+01 -.400E-02 -.218E-04 0.922E-05 -.723E-06
-.120E+02 -.430E+02 0.630E+02 0.108E+02 0.458E+02 -.684E+02 0.115E+01 -.263E+01 0.504E+01 0.118E-05 -.917E-05 0.213E-04
-.205E+02 -.574E+02 -.441E+02 0.199E+02 0.614E+02 0.486E+02 0.749E+00 -.367E+01 -.434E+01 -.336E-05 -.178E-04 -.197E-04
0.773E+02 -.232E+02 0.447E+01 -.834E+02 0.231E+02 -.488E+01 0.581E+01 -.135E+00 0.346E+00 0.100E-04 -.129E-05 0.179E-05
-.438E+00 -.499E+02 -.607E+02 0.201E+01 0.521E+02 0.662E+02 -.161E+01 -.193E+01 -.519E+01 -.928E-05 -.874E-05 -.154E-04
-.783E+01 -.624E+02 0.475E+02 0.100E+02 0.660E+02 -.518E+02 -.219E+01 -.337E+01 0.410E+01 -.998E-05 -.107E-04 0.109E-04
-.103E+03 0.233E+03 0.243E+02 0.125E+03 -.251E+03 -.420E+02 -.226E+02 0.200E+02 0.199E+02 0.131E-03 0.913E-04 -.855E-04
-.137E+03 0.129E+03 0.669E+02 0.136E+03 -.163E+03 -.728E+02 0.520E+00 0.372E+02 0.674E+01 -.225E-04 0.135E-03 0.378E-04
0.135E+03 -.633E+01 0.115E+03 -.145E+03 -.239E+02 -.125E+03 0.119E+02 0.338E+02 0.103E+02 -.370E-04 0.111E-03 0.375E-06
-----------------------------------------------------------------------------------------------
0.291E+01 -.689E+02 -.317E+02 0.568E-13 0.146E-12 0.853E-13 -.290E+01 0.689E+02 0.317E+02 -.543E-04 0.377E-03 -.273E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.44727 9.86094 10.70129 -1.005133 -5.559273 -2.504717
23.49411 9.81613 9.39888 2.393615 4.411445 -0.170039
24.18115 11.02679 9.64776 -1.740111 -4.070743 0.367173
4.67563 7.91985 11.37009 1.498134 -0.252889 -0.482299
8.87900 10.46011 9.70171 -0.743090 -1.034690 0.001796
4.22472 11.37261 10.30784 0.389947 -1.063066 -0.422355
23.04316 9.65497 8.41659 -0.513437 -0.642101 0.153430
23.98661 11.90377 9.02725 0.071579 0.052580 -0.110747
24.83794 11.09980 10.53001 -0.211618 0.250233 -0.239548
4.68474 6.97851 11.91702 0.262439 -0.408816 0.101627
4.54537 8.74628 12.07153 -0.296318 -0.083944 0.225931
3.85115 7.91867 10.65599 -0.148716 -0.005337 -0.215618
9.91339 10.12236 9.70481 0.233877 -0.280266 0.034869
8.66056 10.96002 8.75947 0.007476 0.186280 -0.341530
8.72112 11.15540 10.52664 0.171399 0.354883 0.225758
3.13858 11.38956 10.24371 -0.328286 -0.179952 -0.056710
4.53741 11.73186 11.28728 -0.037242 0.270694 0.339621
4.64588 12.01632 9.53308 -0.015658 0.254750 -0.198506
5.97871 8.09179 10.63755 -0.648534 1.274006 2.212448
7.96549 9.28858 9.86423 -0.964614 2.943781 0.796992
4.71342 9.97175 10.11826 1.624289 3.582426 0.282423
-----------------------------------------------------------------------------------
total drift: 0.009645 0.021467 -0.005445
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -109.3803930812 eV
energy without entropy= -109.3933051325 energy(sigma->0) = -109.38469710
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 1) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) : 0.1053437E+02 (-0.7932324E+02)
number of electron 53.9999970 magnetization 2.0658175
augmentation part 2.5238363 magnetization 0.1485523
free energy = -0.988460154886E+02 energy without entropy= -0.988589166357E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 2) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.5270953E+01 (-0.4200774E+01)
number of electron 53.9999971 magnetization 2.0621198
augmentation part 2.6623335 magnetization 0.1252603
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7961
0.7961
free energy = -0.104116968008E+03 energy without entropy= -0.104129870891E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 3) ---------------------------------------
eigenvalue-minimisations : 280
total energy-change (2. order) : 0.7404285E+00 (-0.2670887E+00)
number of electron 53.9999971 magnetization 2.0563816
augmentation part 2.5752592 magnetization 0.1210530
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9883
0.9883 0.9883
free energy = -0.103376539520E+03 energy without entropy= -0.103389133863E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 4) ---------------------------------------
eigenvalue-minimisations : 268
total energy-change (2. order) : 0.7071929E-01 (-0.1144326E+00)
number of electron 53.9999972 magnetization 2.0527370
augmentation part 2.5453895 magnetization 0.1096982
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0209
1.4217 0.9873 0.6535
free energy = -0.103305820229E+03 energy without entropy= -0.103317725366E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 5) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.9653711E-01 (-0.1005266E-01)
number of electron 53.9999972 magnetization 2.0478230
augmentation part 2.5447356 magnetization 0.1065698
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0747
1.6012 1.1741 0.8948 0.6288
free energy = -0.103402357341E+03 energy without entropy= -0.103415239206E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 6) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.6750633E-01 (-0.3723302E-02)
number of electron 53.9999971 magnetization 2.0443579
augmentation part 2.5493204 magnetization 0.1031973
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0821
1.9503 1.2115 0.8736 0.7602 0.6147
free energy = -0.103469863673E+03 energy without entropy= -0.103481513228E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 7) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.2895829E-01 (-0.8155114E-03)
number of electron 53.9999971 magnetization 2.0408619
augmentation part 2.5491925 magnetization 0.0994536
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1003
2.1947 1.1361 0.9731 0.9731 0.7164 0.6083
free energy = -0.103498821967E+03 energy without entropy= -0.103510563634E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 8) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.2473513E-01 (-0.3644110E-03)
number of electron 53.9999972 magnetization 2.0378674
augmentation part 2.5478786 magnetization 0.0970607
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0674
2.2529 1.1225 0.9156 0.9156 0.8234 0.8234 0.6183
free energy = -0.103523557101E+03 energy without entropy= -0.103535820420E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 9) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1651149E-01 (-0.1022771E-03)
number of electron 53.9999972 magnetization 2.0337951
augmentation part 2.5476470 magnetization 0.0930401
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1276
2.4114 1.5961 1.1426 1.0604 0.7549 0.7549 0.6148 0.6858
free energy = -0.103540068587E+03 energy without entropy= -0.103552111740E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 10) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1787575E-01 (-0.8081760E-04)
number of electron 53.9999972 magnetization 2.0294671
augmentation part 2.5475253 magnetization 0.0886376
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1652
2.5831 2.0102 1.0744 1.0744 0.7925 0.7925 0.8755 0.6109 0.6732
free energy = -0.103557944335E+03 energy without entropy= -0.103569864437E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 11) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.1328468E-01 (-0.6822200E-04)
number of electron 53.9999972 magnetization 2.0244649
augmentation part 2.5480315 magnetization 0.0836374
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1987
2.8870 2.1544 1.1952 1.1952 0.7638 0.7638 0.8773 0.8773 0.6584 0.6150
free energy = -0.103571229010E+03 energy without entropy= -0.103583225184E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 12) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.9831400E-02 (-0.5980057E-04)
number of electron 53.9999972 magnetization 2.0205259
augmentation part 2.5484286 magnetization 0.0796021
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2607
3.3325 2.2763 1.6258 1.0718 1.0718 0.7693 0.7693 0.9389 0.7442 0.6134
0.6543
free energy = -0.103581060410E+03 energy without entropy= -0.103593020634E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 13) ---------------------------------------
eigenvalue-minimisations : 276
total energy-change (2. order) :-0.4838465E-02 (-0.2540252E-04)
number of electron 53.9999972 magnetization 2.0164134
augmentation part 2.5483197 magnetization 0.0754615
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3335
3.8735 2.5562 1.7834 1.1923 1.1923 0.9577 0.9577 0.7615 0.7615 0.7162
0.6246 0.6246
free energy = -0.103585898875E+03 energy without entropy= -0.103597839169E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 14) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.3041293E-02 (-0.1935251E-04)
number of electron 53.9999972 magnetization 2.0137706
augmentation part 2.5481715 magnetization 0.0728161
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4181
5.1092 2.6874 1.9566 1.0817 1.0817 1.1263 1.1263 0.7631 0.7631 0.8132
0.6899 0.6186 0.6186
free energy = -0.103588940168E+03 energy without entropy= -0.103600881067E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 15) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1120856E-02 (-0.7426985E-05)
number of electron 53.9999972 magnetization 2.0114066
augmentation part 2.5482515 magnetization 0.0704303
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4470
5.7423 2.6567 2.0982 1.1941 1.1941 1.1062 1.1062 0.7648 0.7648 0.9059
0.8186 0.6137 0.6590 0.6331
free energy = -0.103590061025E+03 energy without entropy= -0.103602012067E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 16) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.7602671E-03 (-0.3652032E-05)
number of electron 53.9999972 magnetization 2.0086914
augmentation part 2.5483209 magnetization 0.0677089
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5268
6.4856 2.5646 2.5646 1.7481 1.2821 1.0787 1.0787 0.7657 0.7657 0.9624
0.9624 0.7519 0.6137 0.6393 0.6393
free energy = -0.103590821292E+03 energy without entropy= -0.103602778601E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 17) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.6365489E-03 (-0.3325850E-05)
number of electron 53.9999972 magnetization 2.0072501
augmentation part 2.5483196 magnetization 0.0662645
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5858
7.1058 3.2546 2.6207 1.9996 1.0679 1.0679 1.1363 1.1363 0.7664 0.7664
0.9118 0.9118 0.7438 0.6464 0.6133 0.6243
free energy = -0.103591457841E+03 energy without entropy= -0.103603411018E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 18) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.2536246E-03 (-0.8075088E-06)
number of electron 53.9999972 magnetization 2.0059524
augmentation part 2.5483028 magnetization 0.0649676
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6250
7.5850 3.7440 2.5390 2.1272 1.2725 1.2725 1.1345 1.1345 0.7663 0.7663
0.9472 0.9472 0.7740 0.7361 0.6401 0.6111 0.6274
free energy = -0.103591711465E+03 energy without entropy= -0.103603663838E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 19) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1826619E-03 (-0.4097010E-06)
number of electron 53.9999972 magnetization 2.0051175
augmentation part 2.5482759 magnetization 0.0641368
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6307
7.8695 3.9922 2.5474 2.1751 1.5575 1.2902 1.0833 1.0833 1.0106 1.0106
0.7663 0.7663 0.8216 0.8216 0.6815 0.6127 0.6315 0.6315
free energy = -0.103591894127E+03 energy without entropy= -0.103603847063E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 20) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1008975E-03 (-0.1248882E-06)
number of electron 53.9999972 magnetization 2.0038844
augmentation part 2.5482764 magnetization 0.0629043
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6985
8.1751 4.5198 2.5143 2.5143 2.1009 1.1679 1.1679 1.1629 1.1629 1.1122
0.7662 0.7662 0.9181 0.9181 0.7578 0.6757 0.6116 0.6301 0.6301
free energy = -0.103591995025E+03 energy without entropy= -0.103603948897E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 21) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1186319E-03 (-0.2066979E-06)
number of electron 53.9999972 magnetization 2.0034297
augmentation part 2.5482965 magnetization 0.0624500
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7115
8.4842 4.9986 2.7652 2.7652 2.0243 1.1309 1.1309 1.2590 0.7661 0.7661
1.0354 1.0354 1.0044 0.9012 0.9012 0.7339 0.6567 0.6129 0.6292 0.6292
free energy = -0.103592113657E+03 energy without entropy= -0.103604067491E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 22) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.3484241E-04 (-0.4539939E-07)
number of electron 53.9999972 magnetization 2.0028610
augmentation part 2.5482951 magnetization 0.0618820
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7323
8.6970 5.4041 2.9399 2.7228 1.9834 1.2400 1.2400 1.2366 1.2366 1.1165
1.1165 0.7661 0.7661 0.9308 0.9308 0.7973 0.7341 0.6547 0.6128 0.6260
0.6260
free energy = -0.103592148499E+03 energy without entropy= -0.103604101918E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 23) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.3990434E-04 (-0.3929319E-07)
number of electron 53.9999972 magnetization 2.0023609
augmentation part 2.5482844 magnetization 0.0613820
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7609
8.9519 5.9030 3.2724 2.6185 2.1212 1.8111 1.1326 1.1326 1.3009 1.0528
1.0528 0.7661 0.7661 0.9874 0.9874 0.8399 0.8121 0.7119 0.6542 0.6125
0.6263 0.6263
free energy = -0.103592188403E+03 energy without entropy= -0.103604141936E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 24) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.3003254E-04 (-0.2046379E-07)
number of electron 53.9999972 magnetization 2.0019148
augmentation part 2.5482878 magnetization 0.0609362
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7896
9.1527 6.2945 3.6284 2.5708 2.4397 1.9426 1.1387 1.1387 1.2297 1.1083
1.1083 1.0711 1.0711 0.7662 0.7662 0.8544 0.8544 0.8014 0.7106 0.6437
0.6137 0.6217 0.6334
free energy = -0.103592218436E+03 energy without entropy= -0.103604171840E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 25) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.2601609E-04 (-0.1538211E-07)
number of electron 53.9999972 magnetization 2.0015775
augmentation part 2.5482930 magnetization 0.0605994
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8171
9.4801 6.6874 4.0449 2.6044 2.6044 1.9320 1.4294 1.1177 1.1177 1.0777
1.0777 1.1440 1.1440 0.7662 0.7662 0.9303 0.9303 0.7775 0.7775 0.6913
0.6514 0.6121 0.6234 0.6234
free energy = -0.103592244452E+03 energy without entropy= -0.103604197819E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 26) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.1920410E-04 (-0.5742796E-08)
number of electron 53.9999972 magnetization 2.0013118
augmentation part 2.5482916 magnetization 0.0603342
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8188
9.6888 6.8958 4.2676 2.6626 2.6626 1.8704 1.7580 1.0650 1.0650 1.1116
1.1116 1.1335 1.1335 0.7662 0.7662 0.9353 0.9353 0.8919 0.8267 0.7354
0.6784 0.6449 0.6125 0.6256 0.6256
free energy = -0.103592263656E+03 energy without entropy= -0.103604217186E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 27) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1426612E-04 (-0.3884771E-08)
number of electron 53.9999972 magnetization 2.0009411
augmentation part 2.5482890 magnetization 0.0599640
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8692
9.9858 7.3406 4.7075 2.9822 2.6518 2.0315 1.6259 1.5072 1.0953 1.0953
1.1189 1.1189 1.1816 1.1816 0.7662 0.7662 0.9746 0.9746 0.8030 0.8030
0.7255 0.6596 0.6121 0.6249 0.6249 0.6404
free energy = -0.103592277922E+03 energy without entropy= -0.103604231468E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 28) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1820889E-04 (-0.3276099E-08)
number of electron 53.9999972 magnetization 2.0007124
augmentation part 2.5482898 magnetization 0.0597355
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8850
10.2849 7.6583 5.0163 3.2742 2.5716 2.3091 1.7500 1.5623 1.0632 1.0632
1.1216 1.1216 1.1332 1.1332 0.7661 0.7661 0.9475 0.9475 0.8771 0.8283
0.8283 0.7204 0.6555 0.6406 0.6121 0.6210 0.6210
free energy = -0.103592296131E+03 energy without entropy= -0.103604249648E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 29) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1015412E-04 (-0.1490834E-08)
number of electron 53.9999972 magnetization 2.0004866
augmentation part 2.5482895 magnetization 0.0595099
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9205
10.7101 7.9883 5.3923 3.5731 2.5306 2.5306 1.8001 1.5825 1.0822 1.0822
1.2279 1.2279 1.1420 1.1420 0.7661 0.7661 1.0379 1.0379 0.8895 0.8895
0.7751 0.7751 0.6935 0.6556 0.6257 0.6257 0.6125 0.6125
free energy = -0.103592306285E+03 energy without entropy= -0.103604259761E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 30) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.8874863E-05 (-0.1354864E-08)
number of electron 53.9999972 magnetization 2.0004866
augmentation part 2.5482895 magnetization 0.0595099
free energy = -0.103592315160E+03 energy without entropy= -0.103604268658E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.2774 2 -59.1336 3 -59.3575 4 -59.6603 5 -59.7984
6 -59.4568 7 -42.0806 8 -41.5699 9 -42.2095 10 -41.6767
11 -41.5047 12 -41.3113 13 -41.8370 14 -41.6819 15 -41.5516
16 -41.5468 17 -41.1907 18 -41.3725 19 -81.0659 20 -80.9800
21 -80.5451
E-fermi : -4.4250 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 -26.7571 1.00000
2 -25.9162 1.00000
3 -25.7419 1.00000
4 -20.3858 1.00000
5 -17.3701 1.00000
6 -16.4480 1.00000
7 -16.3238 1.00000
8 -13.5403 1.00000
9 -13.0914 1.00000
10 -12.5002 1.00000
11 -12.0890 1.00000
12 -11.6782 1.00000
13 -11.4821 1.00000
14 -11.2884 1.00000
15 -10.9966 1.00000
16 -10.9697 1.00000
17 -10.7279 1.00000
18 -10.5474 1.00000
19 -10.2542 1.00000
20 -8.7820 1.00000
21 -7.9975 1.00000
22 -7.5710 1.00000
23 -7.4211 1.00000
24 -6.9692 1.00000
25 -6.7809 1.00000
26 -6.2667 1.00000
27 -4.6156 1.01955
28 -4.5779 0.98045
29 -0.9249 -0.00000
30 -0.5853 -0.00000
31 -0.4502 -0.00000
32 -0.2561 -0.00000
33 -0.1734 -0.00000
34 -0.0840 -0.00000
35 0.0809 -0.00000
36 0.1524 -0.00000
37 0.2012 -0.00000
38 0.2444 -0.00000
39 0.2774 -0.00000
40 0.3175 -0.00000
41 0.3339 -0.00000
42 0.3584 -0.00000
43 0.4364 -0.00000
44 0.4563 -0.00000
45 0.4770 -0.00000
46 0.4993 -0.00000
47 0.5365 -0.00000
48 0.5410 -0.00000
49 0.5737 -0.00000
50 0.6368 -0.00000
51 0.6481 -0.00000
52 0.6631 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.6775 1.00000
2 -25.7847 1.00000
3 -25.6096 1.00000
4 -20.0691 1.00000
5 -17.3264 1.00000
6 -16.4149 1.00000
7 -16.2659 1.00000
8 -13.4307 1.00000
9 -12.7249 1.00000
10 -12.4280 1.00000
11 -11.9834 1.00000
12 -11.3619 1.00000
13 -11.2494 1.00000
14 -11.2184 1.00000
15 -10.9708 1.00000
16 -10.9119 1.00000
17 -10.6830 1.00000
18 -10.2259 1.00000
19 -9.9135 1.00000
20 -8.6384 1.00000
21 -7.8080 1.00000
22 -7.4734 1.00000
23 -7.3387 1.00000
24 -6.7795 1.00000
25 -6.7086 1.00000
26 -6.2056 1.00000
27 -3.0048 -0.00000
28 -2.9142 -0.00000
29 -0.5628 -0.00000
30 -0.3644 -0.00000
31 -0.2422 -0.00000
32 -0.1620 -0.00000
33 -0.0040 -0.00000
34 0.0600 -0.00000
35 0.2123 -0.00000
36 0.2824 -0.00000
37 0.3317 -0.00000
38 0.3566 -0.00000
39 0.3980 -0.00000
40 0.4149 -0.00000
41 0.4463 -0.00000
42 0.4891 -0.00000
43 0.5357 -0.00000
44 0.5548 -0.00000
45 0.5674 -0.00000
46 0.6154 -0.00000
47 0.6333 -0.00000
48 0.6404 -0.00000
49 0.6949 -0.00000
50 0.7308 -0.00000
51 0.7415 -0.00000
52 0.7678 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.731 27.535 -0.002 -0.007 0.003 -0.003 -0.013 0.005
27.535 38.432 -0.002 -0.010 0.004 -0.004 -0.019 0.007
-0.002 -0.002 4.382 0.001 0.003 8.176 0.001 0.006
-0.007 -0.010 0.001 4.379 -0.000 0.001 8.170 -0.001
0.003 0.004 0.003 -0.000 4.372 0.006 -0.001 8.156
-0.003 -0.004 8.176 0.001 0.006 15.262 0.002 0.011
-0.013 -0.019 0.001 8.170 -0.001 0.002 15.253 -0.001
0.005 0.007 0.006 -0.001 8.156 0.011 -0.001 15.226
pseudopotential strength for first ion, spin component: 2
19.662 27.440 -0.016 -0.025 -0.002 -0.030 -0.048 -0.003
27.440 38.301 -0.022 -0.035 -0.002 -0.042 -0.066 -0.004
-0.016 -0.022 4.353 -0.006 0.001 8.121 -0.011 0.002
-0.025 -0.035 -0.006 4.344 -0.003 -0.011 8.105 -0.005
-0.002 -0.002 0.001 -0.003 4.351 0.002 -0.005 8.118
-0.030 -0.042 8.121 -0.011 0.002 15.160 -0.019 0.003
-0.048 -0.066 -0.011 8.105 -0.005 -0.019 15.132 -0.010
-0.003 -0.004 0.002 -0.005 8.118 0.003 -0.010 15.156
total augmentation occupancy for first ion, spin component: 1
11.140 -5.936 -4.170 -1.107 -0.699 1.572 0.347 0.268
-5.936 3.517 2.651 0.837 0.439 -0.926 -0.215 -0.156
-4.170 2.651 6.303 -0.571 0.605 -2.051 0.249 -0.205
-1.107 0.837 -0.571 2.468 -0.700 0.253 -0.623 0.274
-0.699 0.439 0.605 -0.700 5.954 -0.204 0.273 -1.973
1.572 -0.926 -2.051 0.253 -0.204 0.715 -0.091 0.080
0.347 -0.215 0.249 -0.623 0.273 -0.091 0.177 -0.103
0.268 -0.156 -0.205 0.274 -1.973 0.080 -0.103 0.678
total augmentation occupancy for first ion, spin component: 2
0.614 -0.430 -0.055 -0.019 -0.002 -0.007 -0.023 -0.007
-0.430 0.413 0.231 0.228 0.052 -0.014 -0.008 0.001
-0.055 0.231 0.361 0.255 0.073 -0.057 -0.012 -0.005
-0.019 0.228 0.255 0.373 0.058 -0.009 -0.049 0.002
-0.002 0.052 0.073 0.058 0.126 -0.006 0.000 -0.051
-0.007 -0.014 -0.057 -0.009 -0.006 0.016 -0.003 0.000
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-0.007 0.001 -0.005 0.002 -0.051 0.000 -0.003 0.020
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1752.20666 1516.51794 143.74987 205.48830 -314.62264 -303.33136
Hartree 2212.24202 1995.34902 1096.62140 65.84277 -272.10836 -234.69788
E(xc) -216.20437 -216.39158 -217.27825 0.34618 -0.02656 0.08671
Local -4509.80438 -4038.01850 -1840.38837 -235.82463 594.84873 537.40156
n-local -89.02267 -89.62467 -98.34287 3.29679 -1.52024 -2.59853
augment 12.64220 13.16749 16.37199 -1.05236 -0.07041 0.77652
Kinetic 844.15852 866.18513 894.65678 -13.45868 3.93145 5.28971
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 7.1621175 48.1289754 -3.6653066 24.6383684 10.4319525 2.9267273
in kB 0.9562485 6.4259294 -0.4893726 3.2895863 1.3928198 0.3907613
external PRESSURE = 2.2976018 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.697E+02 -.112E+03 -.565E+02 0.684E+02 0.109E+03 0.616E+02 0.187E+01 0.879E+01 -.540E+01 0.233E-04 -.849E-05 -.110E-04
0.983E+02 0.165E+03 0.297E+02 -.122E+03 -.206E+03 -.422E+02 -.458E+01 -.402E+01 -.654E+01 0.494E-05 0.101E-04 -.139E-06
-.680E+02 -.127E+03 -.496E+02 0.918E+02 0.165E+03 0.623E+02 0.427E+01 0.806E+01 0.355E+01 0.467E-05 0.653E-05 0.128E-06
0.158E+03 0.139E+03 -.109E+03 -.167E+03 -.141E+03 0.113E+03 0.588E+01 0.175E+01 -.253E+01 0.144E-04 0.234E-05 -.754E-05
-.184E+03 -.113E+03 0.452E+02 0.190E+03 0.120E+03 -.464E+02 -.492E+01 -.393E+01 0.137E+01 -.172E-04 -.297E-04 0.272E-05
0.132E+03 -.204E+03 -.466E+01 -.136E+03 0.214E+03 0.607E+01 0.297E+01 -.466E+01 -.289E+00 -.439E-05 0.138E-04 -.414E-05
0.295E+02 0.233E+02 0.415E+02 -.303E+02 -.242E+02 -.421E+02 0.199E+01 0.138E+01 0.344E+01 0.104E-05 0.237E-05 -.127E-05
0.378E+01 -.482E+02 0.236E+02 -.377E+01 0.497E+02 -.244E+02 0.343E+00 -.261E+01 0.163E+01 0.312E-06 0.214E-05 -.172E-05
-.329E+02 -.169E+02 -.416E+02 0.350E+02 0.178E+02 0.441E+02 -.287E+01 -.106E+01 -.332E+01 0.947E-06 0.329E-06 0.616E-06
0.178E+02 0.701E+02 -.445E+02 -.177E+02 -.746E+02 0.471E+02 0.414E+00 0.463E+01 -.289E+01 0.929E-06 -.138E-05 0.173E-05
0.340E+02 -.213E+02 -.697E+02 -.352E+02 0.243E+02 0.727E+02 0.108E+01 -.378E+01 -.330E+01 0.598E-06 0.221E-05 0.238E-05
0.715E+02 0.276E+02 0.270E+02 -.744E+02 -.276E+02 -.295E+02 0.403E+01 -.119E+00 0.300E+01 -.188E-05 0.595E-06 -.278E-05
-.797E+02 0.665E+01 0.441E+01 0.841E+02 -.836E+01 -.437E+01 -.516E+01 0.123E+01 -.925E-02 -.115E-05 -.223E-05 0.409E-06
-.149E+02 -.439E+02 0.620E+02 0.143E+02 0.462E+02 -.661E+02 0.814E+00 -.265E+01 0.445E+01 -.346E-06 -.169E-05 0.615E-06
-.234E+02 -.584E+02 -.425E+02 0.233E+02 0.615E+02 0.456E+02 0.504E+00 -.338E+01 -.373E+01 0.195E-06 -.535E-06 0.869E-06
0.772E+02 -.241E+02 0.361E+01 -.819E+02 0.240E+02 -.391E+01 0.521E+01 -.471E+00 0.177E+00 -.492E-05 0.216E-05 -.614E-06
0.190E+01 -.518E+02 -.603E+02 -.103E+01 0.538E+02 0.641E+02 -.130E+01 -.184E+01 -.444E+01 0.803E-06 0.586E-05 0.487E-05
-.564E+01 -.657E+02 0.467E+02 0.716E+01 0.693E+02 -.501E+02 -.195E+01 -.333E+01 0.363E+01 0.157E-05 0.575E-05 -.295E-05
-.113E+03 0.246E+03 0.107E+02 0.137E+03 -.277E+03 -.243E+02 -.243E+02 0.257E+02 0.135E+02 0.318E-04 -.481E-05 -.134E-04
-.129E+03 0.119E+03 0.595E+02 0.128E+03 -.155E+03 -.642E+02 -.463E+00 0.341E+02 0.442E+01 0.145E-04 -.151E-04 -.135E-04
0.105E+03 0.307E+01 0.108E+03 -.109E+03 -.404E+02 -.119E+03 0.727E+01 0.334E+02 0.966E+01 0.589E-05 -.171E-04 -.184E-04
-----------------------------------------------------------------------------------------------
0.888E+01 -.871E+02 -.163E+02 0.000E+00 0.782E-13 0.426E-13 -.887E+01 0.871E+02 0.163E+02 0.759E-04 -.268E-04 -.632E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.39878 9.59274 10.58045 0.574468 4.991447 -0.327255
23.60959 10.02895 9.39067 -28.713325 -45.879736 -19.079815
24.09721 10.83040 9.66548 28.043567 46.710328 16.186456
4.74791 7.90765 11.34682 -3.405898 -0.043394 1.548936
8.84315 10.41019 9.70179 1.136035 3.153356 0.160779
4.24353 11.32133 10.28747 -0.774963 4.923953 1.113151
23.01839 9.62399 8.42399 1.124023 0.491064 2.835607
23.99007 11.90630 9.02190 0.361072 -1.121334 0.841579
24.82773 11.11187 10.51846 -0.815269 -0.199027 -0.800453
4.69740 6.95879 11.92193 0.498605 0.101572 -0.326971
4.53108 8.74223 12.08243 -0.109275 -0.778225 -0.282136
3.84397 7.91841 10.64559 1.133320 -0.091259 0.416426
9.92467 10.10884 9.70649 -0.820896 -0.477157 0.032944
8.66092 10.96900 8.74299 0.183819 -0.334604 0.392580
8.72939 11.17252 10.53753 0.395886 -0.256922 -0.666132
3.12274 11.38088 10.24097 0.503008 -0.563671 -0.121410
4.53562 11.74492 11.30366 -0.433853 0.138337 -0.642021
4.64512 12.02861 9.52350 -0.426672 0.295423 0.173574
5.94743 8.15325 10.74429 0.429391 -5.240260 -0.141888
7.91895 9.43060 9.90268 -1.558368 -1.837135 -0.296974
4.79178 10.14458 10.13188 2.675327 -3.982757 -1.016975
-----------------------------------------------------------------------------------
total drift: 0.003204 -0.004961 0.047818
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -103.5923151600 eV
energy without entropy= -103.6042686585 energy(sigma->0) = -103.59629966
d Force =-0.1069136E+02[-0.274E+02, 0.597E+01] d Energy =-0.5788078E+01-0.490E+01
d Force =-0.2096435E+03[-0.235E+03,-0.184E+03] d Ewald =-0.2061116E+03-0.353E+01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Steepest descent step on ions:
trial-energy change: 5.788078 1 .order 10.691361 -5.970701 27.353424
(g-gl).g = 0.597E+01 g.g = 0.597E+01 gl.gl = 0.000E+00
g(Force) = 0.597E+01 g(Stress)= 0.000E+00 ortho = 0.000E+00
gamma = 0.00000
trial = 1.00000
opt step = 0.17917 (harmonic = 0.17917) maximal distance =0.03813104
next E = -109.915280 (d E = -0.53489)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 1) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.5994811E+01 (-0.5581393E+02)
number of electron 53.9999940 magnetization 2.0003377
augmentation part 2.3356526 magnetization 0.0711469
free energy = -0.109587117038E+03 energy without entropy= -0.109593317844E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 2) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.7105402E+00 (-0.2636284E+01)
number of electron 53.9999940 magnetization 2.0002199
augmentation part 2.3510825 magnetization 0.0835502
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7638
0.7638
free energy = -0.110297657217E+03 energy without entropy= -0.110305752227E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 3) ---------------------------------------
eigenvalue-minimisations : 288
total energy-change (2. order) : 0.1612833E+00 (-0.1610721E+00)
number of electron 53.9999940 magnetization 1.9999448
augmentation part 2.3362388 magnetization 0.0923262
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9154
0.9154 0.9154
free energy = -0.110136373902E+03 energy without entropy= -0.110143218817E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 4) ---------------------------------------
eigenvalue-minimisations : 268
total energy-change (2. order) : 0.5739783E-02 (-0.2827688E-01)
number of electron 53.9999941 magnetization 1.9986440
augmentation part 2.3141445 magnetization 0.1055673
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2068
1.4650 1.4650 0.6903
free energy = -0.110130634119E+03 energy without entropy= -0.110140911512E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 5) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.2989465E-01 (-0.1065735E-01)
number of electron 53.9999941 magnetization 1.9965045
augmentation part 2.3122782 magnetization 0.1194664
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2271
2.2297 1.0823 0.9022 0.6944
free energy = -0.110160528771E+03 energy without entropy= -0.110173947350E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 6) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.2535710E-01 (-0.5039844E-02)
number of electron 53.9999941 magnetization 1.9950122
augmentation part 2.3128957 magnetization 0.1228831
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1586
2.3125 1.0263 1.0263 0.8219 0.6059
free energy = -0.110185885871E+03 energy without entropy= -0.110201604406E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 7) ---------------------------------------
eigenvalue-minimisations : 304
total energy-change (2. order) :-0.8451777E-02 (-0.7689744E-03)
number of electron 53.9999941 magnetization 1.9930550
augmentation part 2.3123679 magnetization 0.1152551
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1367
2.2931 1.2173 1.2173 0.7343 0.7343 0.6238
free energy = -0.110194337648E+03 energy without entropy= -0.110210313216E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 8) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1172854E-01 (-0.1349186E-03)
number of electron 53.9999941 magnetization 1.9901023
augmentation part 2.3125816 magnetization 0.1129344
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2174
2.4284 1.5519 1.5519 0.8556 0.8556 0.6646 0.6141
free energy = -0.110206066190E+03 energy without entropy= -0.110223239031E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 9) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.1277351E-01 (-0.1891169E-03)
number of electron 53.9999941 magnetization 1.9892457
augmentation part 2.3148272 magnetization 0.1083954
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1158
2.3797 1.7507 1.4371 0.8761 0.8761 0.6412 0.6412 0.3247
free energy = -0.110218839700E+03 energy without entropy= -0.110234656186E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 10) ---------------------------------------
eigenvalue-minimisations : 280
total energy-change (2. order) :-0.5572105E-02 (-0.6331900E-04)
number of electron 53.9999941 magnetization 1.9878951
augmentation part 2.3145381 magnetization 0.1108638
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1232
2.2601 2.1298 1.2509 0.7250 0.7250 0.8782 0.8782 0.6308 0.6308
free energy = -0.110224411805E+03 energy without entropy= -0.110240304359E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 11) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.7171465E-02 (-0.8571462E-04)
number of electron 53.9999941 magnetization 1.9862226
augmentation part 2.3130728 magnetization 0.1120769
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1224
2.5697 2.0727 0.8344 0.8344 1.0561 1.0561 0.8296 0.6857 0.6857 0.5998
free energy = -0.110231583271E+03 energy without entropy= -0.110248152478E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 12) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.5513268E-02 (-0.2225105E-04)
number of electron 53.9999941 magnetization 1.9836095
augmentation part 2.3133085 magnetization 0.1095098
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1225
2.5459 2.0406 1.1880 1.1880 1.1349 0.8746 0.8746 0.6295 0.6295 0.6206
0.6206
free energy = -0.110237096539E+03 energy without entropy= -0.110253397492E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 13) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.6317064E-02 (-0.2913206E-04)
number of electron 53.9999941 magnetization 1.9801619
augmentation part 2.3130739 magnetization 0.1086479
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1850
2.5365 2.5365 1.5341 1.5341 0.9358 0.9358 0.8275 0.8275 0.6448 0.6229
0.6422 0.6422
free energy = -0.110243413602E+03 energy without entropy= -0.110260083459E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 14) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.4907628E-02 (-0.2854644E-04)
number of electron 53.9999941 magnetization 1.9775992
augmentation part 2.3129998 magnetization 0.1060251
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2393
3.4718 2.5370 1.5406 1.5406 1.0614 1.0614 0.8277 0.8277 0.6390 0.6390
0.7335 0.6154 0.6154
free energy = -0.110248321231E+03 energy without entropy= -0.110264772295E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 15) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2408870E-02 (-0.1293412E-04)
number of electron 53.9999941 magnetization 1.9757675
augmentation part 2.3128952 magnetization 0.1049916
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2911
4.2061 2.5579 1.6167 1.5049 1.5049 0.8640 0.8640 0.8790 0.8790 0.6970
0.6695 0.6166 0.6079 0.6079
free energy = -0.110250730101E+03 energy without entropy= -0.110267201948E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 16) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1431405E-02 (-0.3830790E-05)
number of electron 53.9999941 magnetization 1.9736604
augmentation part 2.3128809 magnetization 0.1031150
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3707
5.1680 2.6223 1.8377 1.8377 1.2131 1.2131 0.8789 0.8789 0.8418 0.8418
0.6155 0.6155 0.7567 0.6199 0.6199
free energy = -0.110252161506E+03 energy without entropy= -0.110268681462E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 17) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.1184998E-02 (-0.3610476E-05)
number of electron 53.9999941 magnetization 1.9721528
augmentation part 2.3129138 magnetization 0.1016786
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4102
5.8469 2.6586 1.9455 1.9455 1.3566 1.3566 0.8752 0.8752 0.8472 0.8472
0.8406 0.6139 0.6139 0.7052 0.6171 0.6171
free energy = -0.110253346503E+03 energy without entropy= -0.110269883386E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 18) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.6136905E-03 (-0.1107028E-05)
number of electron 53.9999941 magnetization 1.9703709
augmentation part 2.3128634 magnetization 0.0999786
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4604
6.3551 2.7393 2.5057 1.9033 1.4642 1.4642 0.8926 0.8926 0.8673 0.8673
0.9329 0.6175 0.6175 0.7794 0.6865 0.6208 0.6208
free energy = -0.110253960194E+03 energy without entropy= -0.110270525836E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 19) ---------------------------------------
eigenvalue-minimisations : 196
total energy-change (2. order) :-0.5021235E-03 (-0.1066454E-05)
number of electron 53.9999941 magnetization 1.9694064
augmentation part 2.3128520 magnetization 0.0988986
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5078
6.8777 3.2206 2.5898 1.7947 1.7947 1.4632 0.8898 0.8898 1.0110 1.0110
0.8728 0.8728 0.6143 0.6143 0.7069 0.6876 0.6149 0.6149
free energy = -0.110254462317E+03 energy without entropy= -0.110271017099E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 20) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1681010E-03 (-0.2969262E-06)
number of electron 53.9999941 magnetization 1.9684069
augmentation part 2.3128567 magnetization 0.0978576
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5420
7.3669 3.4535 2.7310 1.8786 1.8786 1.3870 1.3870 0.8843 0.8843 0.9136
0.9136 0.8809 0.8809 0.6152 0.6152 0.7396 0.6535 0.6168 0.6168
free energy = -0.110254630418E+03 energy without entropy= -0.110271175972E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 21) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.1168734E-03 (-0.1832693E-06)
number of electron 53.9999941 magnetization 1.9676572
augmentation part 2.3128734 magnetization 0.0970650
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5851
7.8883 3.9205 2.7300 2.0205 1.7625 1.7625 1.4869 0.8837 0.8837 0.9855
0.9855 0.8936 0.8936 0.6150 0.6150 0.7762 0.7187 0.6077 0.6357 0.6357
free energy = -0.110254747292E+03 energy without entropy= -0.110271280344E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 22) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.6872691E-04 (-0.1030899E-06)
number of electron 53.9999941 magnetization 1.9670471
augmentation part 2.3128701 magnetization 0.0964860
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6143
8.2707 4.4497 2.5387 2.5387 1.7717 1.7717 1.2547 1.2547 0.8818 0.8818
1.0000 1.0000 0.8655 0.8655 0.6151 0.6151 0.7623 0.6820 0.6089 0.6361
0.6361
free energy = -0.110254816019E+03 energy without entropy= -0.110271359205E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 23) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.4693074E-04 (-0.5796829E-07)
number of electron 53.9999941 magnetization 1.9664448
augmentation part 2.3128663 magnetization 0.0958913
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6403
8.4717 4.7744 2.7349 2.7349 1.8892 1.5399 1.5399 1.3271 1.0613 1.0613
0.8826 0.8826 0.8801 0.8801 0.8930 0.6151 0.6151 0.7348 0.6907 0.6102
0.6338 0.6338
free energy = -0.110254862949E+03 energy without entropy= -0.110271408931E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 24) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.3926279E-04 (-0.4118238E-07)
number of electron 53.9999941 magnetization 1.9659203
augmentation part 2.3128612 magnetization 0.0953647
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6993
8.7836 5.4405 3.1525 2.7695 2.1769 1.7168 1.7168 1.2436 1.2436 0.8825
0.8825 1.0290 1.0290 0.8641 0.8641 0.6151 0.6151 0.7840 0.7263 0.6790
0.6096 0.6301 0.6301
free energy = -0.110254902212E+03 energy without entropy= -0.110271446534E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 25) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.3050518E-04 (-0.2418746E-07)
number of electron 53.9999941 magnetization 1.9656423
augmentation part 2.3128615 magnetization 0.0950804
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7133
9.0136 5.9602 3.4732 2.6623 2.3018 1.6141 1.6141 1.3250 1.3250 1.0765
1.0765 0.8825 0.8825 0.8771 0.8771 0.9046 0.6151 0.6151 0.7507 0.7507
0.6594 0.6264 0.6264 0.6093
free energy = -0.110254932717E+03 energy without entropy= -0.110271475025E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 26) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1619051E-04 (-0.8336111E-08)
number of electron 53.9999941 magnetization 1.9653067
augmentation part 2.3128631 magnetization 0.0947497
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7330
9.2172 6.2804 3.7223 2.5453 2.4462 1.9390 1.4283 1.4283 1.3169 1.3169
0.8828 0.8828 1.0273 1.0273 0.8892 0.8892 0.6151 0.6151 0.8242 0.8242
0.6890 0.6491 0.6099 0.6299 0.6299
free energy = -0.110254948908E+03 energy without entropy= -0.110271492160E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 27) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.1817762E-04 (-0.7472622E-08)
number of electron 53.9999941 magnetization 1.9649929
augmentation part 2.3128644 magnetization 0.0944431
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7650
9.4742 6.6815 4.0033 2.5730 2.5730 2.1288 1.5648 1.5648 1.3414 1.3414
1.0752 1.0752 0.8824 0.8824 0.8949 0.8949 0.8830 0.8830 0.6151 0.6151
0.7500 0.6626 0.6626 0.6092 0.6284 0.6284
free energy = -0.110254967085E+03 energy without entropy= -0.110271511980E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 28) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1524353E-04 (-0.5531263E-08)
number of electron 53.9999941 magnetization 1.9647620
augmentation part 2.3128636 magnetization 0.0942110
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7906
9.7433 7.0987 4.2679 2.7958 2.7958 2.1145 1.6358 1.4130 1.4130 1.2307
1.2307 0.8826 0.8826 1.0682 0.9941 0.9941 0.8881 0.8881 0.8645 0.6151
0.6151 0.7134 0.6921 0.6517 0.6092 0.6243 0.6243
free energy = -0.110254982329E+03 energy without entropy= -0.110271527080E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 29) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1036825E-04 (-0.3030217E-08)
number of electron 53.9999941 magnetization 1.9645312
augmentation part 2.3128638 magnetization 0.0939762
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8273
10.0240 7.5049 4.7006 3.1748 2.6796 2.2029 1.8776 1.4637 1.4637 1.3050
1.3050 0.8825 0.8825 1.0504 1.0504 0.9595 0.9595 0.8814 0.8814 0.6151
0.6151 0.7971 0.6967 0.6967 0.6339 0.6339 0.6114 0.6156
free energy = -0.110254992697E+03 energy without entropy= -0.110271536350E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 30) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.9532092E-05 (-0.2082530E-08)
number of electron 53.9999941 magnetization 1.9645312
augmentation part 2.3128638 magnetization 0.0939762
free energy = -0.110255002229E+03 energy without entropy= -0.110271545760E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.7689 2 -58.9818 3 -58.8663 4 -59.1381 5 -59.7511
6 -59.7106 7 -42.3855 8 -42.2192 9 -42.1312 10 -41.5660
11 -41.7507 12 -41.4673 13 -42.1941 14 -42.1445 15 -42.3181
16 -42.2325 17 -42.2537 18 -42.1582 19 -79.8475 20 -80.6336
21 -80.6140
E-fermi : -5.6504 XC(G=0): -0.2747 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2000 1.00000
2 -24.7982 1.00000
3 -23.8674 1.00000
4 -18.7915 1.00000
5 -16.9234 1.00000
6 -16.7919 1.00000
7 -16.1769 1.00000
8 -13.8445 1.00000
9 -13.0868 1.00000
10 -11.7658 1.00000
11 -11.3527 1.00000
12 -11.0773 1.00000
13 -11.0552 1.00000
14 -10.9647 1.00000
15 -10.8408 1.00000
16 -10.4639 1.00000
17 -9.9114 1.00000
18 -9.6781 1.00000
19 -9.5545 1.00000
20 -8.7085 1.00000
21 -7.8200 1.00000
22 -7.4033 1.00000
23 -6.9094 1.00000
24 -6.8891 1.00000
25 -6.6307 1.00000
26 -6.2593 1.00007
27 -5.8375 1.01711
28 -5.7933 0.96478
29 -1.9932 -0.00000
30 -1.2226 -0.00000
31 -0.6175 -0.00000
32 -0.3740 -0.00000
33 -0.2993 0.00000
34 -0.1439 0.00000
35 0.0493 0.00000
36 0.0917 0.00000
37 0.1325 0.00000
38 0.1679 0.00000
39 0.2290 0.00000
40 0.2491 0.00000
41 0.3125 0.00000
42 0.3316 0.00000
43 0.3484 0.00000
44 0.4209 0.00000
45 0.4707 0.00000
46 0.4779 0.00000
47 0.5195 0.00000
48 0.5275 0.00000
49 0.5550 0.00000
50 0.5891 0.00000
51 0.6316 0.00000
52 0.6460 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0291 1.00000
2 -24.6209 1.00000
3 -23.7538 1.00000
4 -18.4056 1.00000
5 -16.8944 1.00000
6 -16.7545 1.00000
7 -16.1557 1.00000
8 -13.4040 1.00000
9 -12.8605 1.00000
10 -11.6546 1.00000
11 -11.2660 1.00000
12 -11.0039 1.00000
13 -10.9115 1.00000
14 -10.8238 1.00000
15 -10.7153 1.00000
16 -10.4125 1.00000
17 -9.6478 1.00000
18 -9.6079 1.00000
19 -9.5109 1.00000
20 -8.4229 1.00000
21 -7.5837 1.00000
22 -7.2706 1.00000
23 -6.7813 1.00000
24 -6.6523 1.00000
25 -6.5564 1.00000
26 -5.9927 1.01804
27 -4.6770 -0.00000
28 -3.2558 -0.00000
29 -1.4408 -0.00000
30 -0.8803 -0.00000
31 -0.5237 -0.00000
32 -0.2811 0.00000
33 -0.1773 0.00000
34 -0.0381 0.00000
35 0.1444 0.00000
36 0.2091 0.00000
37 0.2173 0.00000
38 0.3018 0.00000
39 0.3228 0.00000
40 0.3588 0.00000
41 0.3872 0.00000
42 0.4297 0.00000
43 0.4619 0.00000
44 0.5030 0.00000
45 0.5509 0.00000
46 0.5685 0.00000
47 0.6092 0.00000
48 0.6283 0.00000
49 0.6600 0.00000
50 0.6873 0.00000
51 0.7140 0.00000
52 0.7321 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.741 27.550 0.024 0.008 0.006 0.045 0.014 0.011
27.550 38.454 0.034 0.010 0.008 0.062 0.019 0.015
0.024 0.034 4.366 0.001 0.002 8.147 0.001 0.003
0.008 0.010 0.001 4.370 0.000 0.001 8.154 0.001
0.006 0.008 0.002 0.000 4.360 0.003 0.001 8.136
0.045 0.062 8.147 0.001 0.003 15.210 0.002 0.005
0.014 0.019 0.001 8.154 0.001 0.002 15.224 0.001
0.011 0.015 0.003 0.001 8.136 0.005 0.001 15.190
pseudopotential strength for first ion, spin component: 2
19.679 27.464 0.011 -0.006 0.002 0.019 -0.012 0.004
27.464 38.335 0.015 -0.009 0.003 0.027 -0.017 0.005
0.011 0.015 4.336 -0.004 -0.001 8.092 -0.008 -0.002
-0.006 -0.009 -0.004 4.340 -0.001 -0.008 8.098 -0.002
0.002 0.003 -0.001 -0.001 4.341 -0.002 -0.002 8.099
0.019 0.027 8.092 -0.008 -0.002 15.109 -0.015 -0.005
-0.012 -0.017 -0.008 8.098 -0.002 -0.015 15.120 -0.004
0.004 0.005 -0.002 -0.002 8.099 -0.005 -0.004 15.122
total augmentation occupancy for first ion, spin component: 1
6.322 -2.999 -1.802 -1.247 -0.481 0.671 0.432 0.178
-2.999 1.846 1.244 0.910 0.330 -0.389 -0.260 -0.103
-1.802 1.244 3.148 0.161 -0.104 -0.872 -0.030 0.049
-1.247 0.910 0.161 1.802 -0.202 -0.023 -0.407 0.082
-0.481 0.330 -0.104 -0.202 4.078 0.050 0.080 -1.248
0.671 -0.389 -0.872 -0.023 0.050 0.274 0.011 -0.016
0.432 -0.260 -0.030 -0.407 0.080 0.011 0.107 -0.029
0.178 -0.103 0.049 0.082 -1.248 -0.016 -0.029 0.407
total augmentation occupancy for first ion, spin component: 2
0.471 -0.277 0.004 -0.006 -0.000 -0.012 -0.007 -0.002
-0.277 0.254 0.202 0.205 0.057 -0.018 -0.022 -0.006
0.004 0.202 0.361 0.274 0.078 -0.050 -0.025 -0.003
-0.006 0.205 0.274 0.321 0.070 -0.022 -0.044 -0.004
-0.000 0.057 0.078 0.070 0.104 -0.003 -0.005 -0.043
-0.012 -0.018 -0.050 -0.022 -0.003 0.010 0.001 -0.001
-0.007 -0.022 -0.025 -0.044 -0.005 0.001 0.007 -0.001
-0.002 -0.006 -0.003 -0.004 -0.043 -0.001 -0.001 0.016
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1642.28264 1430.91043 166.78092 153.15400 -278.02871 -273.35873
Hartree 2149.42304 1962.01947 1048.58544 68.10479 -244.21749 -230.84673
E(xc) -212.61838 -212.47837 -213.53147 0.38565 -0.06224 0.05448
Local -4348.61020 -3949.84793 -1799.26705 -210.50568 522.37039 503.09320
n-local -83.83969 -86.10566 -92.96992 1.20390 0.88274 -2.56489
augment 12.11551 12.73464 15.32247 -0.55310 -0.42215 0.76048
Kinetic 830.48571 836.56121 869.68184 -13.00672 -3.52719 3.24637
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -9.8172278 -5.2620696 -4.4536142 -1.2171594 -3.0046495 0.3841791
in kB -1.3107450 -0.7025640 -0.5946233 -0.1625088 -0.4011651 0.0512936
external PRESSURE = -0.8693108 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.689E+02 -.119E+03 -.893E+02 0.678E+02 0.115E+03 0.900E+02 0.246E-01 -.882E+00 -.286E+01 -.112E-05 0.358E-05 -.129E-05
0.617E+02 0.118E+03 -.986E+01 -.629E+02 -.121E+03 0.116E+02 0.190E+01 0.357E+01 -.281E+01 0.699E-06 -.495E-05 0.843E-05
-.356E+02 -.769E+02 -.200E+02 0.367E+02 0.770E+02 0.194E+02 -.140E+01 -.613E+00 0.102E+01 -.234E-04 -.390E-04 -.503E-05
0.136E+03 0.126E+03 -.108E+03 -.140E+03 -.128E+03 0.110E+03 0.535E+01 0.946E+00 -.218E+01 -.225E-04 -.953E-05 0.918E-05
-.160E+03 -.107E+03 0.371E+02 0.163E+03 0.111E+03 -.382E+02 -.415E+01 -.403E+01 0.114E+01 0.931E-05 0.482E-05 -.589E-05
0.105E+03 -.178E+03 -.182E+01 -.107E+03 0.182E+03 0.209E+01 0.230E+01 -.493E+01 -.425E+00 -.651E-05 -.848E-05 -.301E-05
0.277E+02 0.178E+02 0.463E+02 -.302E+02 -.192E+02 -.505E+02 0.223E+01 0.966E+00 0.485E+01 0.483E-05 0.181E-05 0.124E-04
0.748E+01 -.499E+02 0.280E+02 -.813E+01 0.535E+02 -.307E+02 0.878E+00 -.423E+01 0.289E+01 -.991E-06 -.931E-05 0.306E-05
-.319E+02 -.108E+02 -.437E+02 0.349E+02 0.114E+02 0.477E+02 -.330E+01 -.466E+00 -.429E+01 -.726E-05 -.459E-05 -.562E-05
0.155E+02 0.702E+02 -.447E+02 -.152E+02 -.754E+02 0.477E+02 0.658E-01 0.494E+01 -.290E+01 -.197E-05 -.890E-06 -.335E-06
0.297E+02 -.228E+02 -.706E+02 -.308E+02 0.268E+02 0.743E+02 0.819E+00 -.423E+01 -.359E+01 -.259E-05 -.267E-05 -.301E-07
0.716E+02 0.289E+02 0.283E+02 -.758E+02 -.288E+02 -.320E+02 0.429E+01 -.665E-01 0.367E+01 -.167E-05 -.143E-05 0.114E-05
-.802E+02 0.764E+01 0.426E+01 0.858E+02 -.962E+01 -.422E+01 -.550E+01 0.168E+01 -.409E-02 0.926E-06 0.597E-06 -.802E-06
-.125E+02 -.432E+02 0.628E+02 0.115E+02 0.459E+02 -.680E+02 0.108E+01 -.264E+01 0.494E+01 0.141E-05 -.615E-07 -.710E-06
-.210E+02 -.576E+02 -.438E+02 0.205E+02 0.615E+02 0.481E+02 0.692E+00 -.363E+01 -.423E+01 0.193E-05 0.466E-06 -.945E-06
0.773E+02 -.234E+02 0.431E+01 -.831E+02 0.233E+02 -.469E+01 0.572E+01 -.202E+00 0.314E+00 -.904E-05 -.608E-06 -.863E-06
-.586E-01 -.503E+02 -.606E+02 0.148E+01 0.524E+02 0.658E+02 -.154E+01 -.193E+01 -.506E+01 0.159E-06 0.165E-05 0.581E-05
-.746E+01 -.630E+02 0.473E+02 0.952E+01 0.666E+02 -.514E+02 -.214E+01 -.337E+01 0.402E+01 0.114E-05 0.336E-05 -.580E-05
-.105E+03 0.235E+03 0.226E+02 0.128E+03 -.256E+03 -.403E+02 -.230E+02 0.218E+02 0.195E+02 -.940E-05 -.354E-04 -.148E-04
-.136E+03 0.128E+03 0.660E+02 0.135E+03 -.163E+03 -.722E+02 -.372E-02 0.376E+02 0.690E+01 0.412E-06 -.186E-04 -.572E-05
0.131E+03 -.506E+01 0.114E+03 -.141E+03 -.266E+02 -.124E+03 0.118E+02 0.343E+02 0.106E+02 0.149E-04 -.471E-04 -.656E-05
-----------------------------------------------------------------------------------------------
0.388E+01 -.746E+02 -.315E+02 0.000E+00 -.426E-13 0.568E-13 -.388E+01 0.747E+02 0.315E+02 -.508E-04 -.166E-03 -.173E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.43858 9.81288 10.67964 -1.016233 -4.897177 -2.236283
23.51480 9.85426 9.39741 0.705733 1.360050 -1.105319
24.16611 10.99160 9.65094 -0.311100 -0.502670 0.474587
4.68858 7.91766 11.36592 0.780727 -0.124638 -0.261329
8.87257 10.45116 9.70172 -0.505713 -0.345555 0.070461
4.22809 11.36343 10.30419 0.319383 -0.292581 -0.158267
23.03872 9.64942 8.41792 -0.280773 -0.407306 0.654675
23.98723 11.90422 9.02629 0.225828 -0.556735 0.277665
24.83611 11.10196 10.52794 -0.344351 0.103142 -0.306888
4.68701 6.97498 11.91790 0.298556 -0.302388 0.039858
4.54281 8.74556 12.07349 -0.285325 -0.230291 0.142326
3.84986 7.91862 10.65413 0.083696 -0.017201 -0.063239
9.91541 10.11993 9.70511 0.027837 -0.305248 0.036226
8.66063 10.96163 8.75652 0.046952 0.091583 -0.196816
8.72260 11.15847 10.52859 0.228745 0.227750 0.036328
3.13574 11.38801 10.24322 -0.147076 -0.245840 -0.064696
4.53709 11.73420 11.29021 -0.125970 0.232669 0.116166
4.64574 12.01852 9.53136 -0.086060 0.242139 -0.120318
5.97311 8.10280 10.65668 -0.227040 0.992235 1.834195
7.95715 9.31403 9.87112 -1.054792 2.272544 0.670295
4.72746 10.00272 10.12070 1.666977 2.705518 0.160375
-----------------------------------------------------------------------------------
total drift: 0.000809 0.009256 -0.009616
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -110.2550022293 eV
energy without entropy= -110.2715457603 energy(sigma->0) = -110.26051674
d Force = 0.9745645E+01[-0.296E+01, 0.225E+02] d Energy = 0.6662687E+01 0.308E+01
d Force = 0.1746939E+03[ 0.157E+03, 0.193E+03] d Ewald = 0.1725004E+03 0.219E+01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 1) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.2544763E+00 (-0.7307525E+00)
number of electron 53.9999911 magnetization 1.9665551
augmentation part 2.3364180 magnetization 0.0655015
free energy = -0.110509468956E+03 energy without entropy= -0.110521926443E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 2) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.2805553E-03 (-0.2286841E-01)
number of electron 53.9999911 magnetization 1.9680574
augmentation part 2.3389628 magnetization 0.0722192
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7515
0.7515
free energy = -0.110509749512E+03 energy without entropy= -0.110522627446E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 3) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.1590226E-03 (-0.1597956E-02)
number of electron 53.9999911 magnetization 1.9700347
augmentation part 2.3352870 magnetization 0.0704170
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9231
0.9231 0.9231
free energy = -0.110509908534E+03 energy without entropy= -0.110522686002E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 4) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.3221121E-02 (-0.8437334E-03)
number of electron 53.9999911 magnetization 1.9718669
augmentation part 2.3383725 magnetization 0.0695751
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9452
1.5022 0.6667 0.6667
free energy = -0.110513129655E+03 energy without entropy= -0.110525346827E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 5) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.7605102E-03 (-0.2220741E-03)
number of electron 53.9999911 magnetization 1.9741667
augmentation part 2.3373074 magnetization 0.0727485
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1032
2.1218 0.9824 0.6543 0.6543
free energy = -0.110513890165E+03 energy without entropy= -0.110526322846E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 6) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1623294E-02 (-0.3974844E-04)
number of electron 53.9999911 magnetization 1.9756586
augmentation part 2.3365463 magnetization 0.0734785
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0911
2.1528 1.2714 0.6721 0.6721 0.6869
free energy = -0.110515513460E+03 energy without entropy= -0.110528060907E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 7) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.1422174E-02 (-0.1747004E-04)
number of electron 53.9999911 magnetization 1.9770714
augmentation part 2.3372921 magnetization 0.0745736
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0756
2.2974 1.3161 0.9847 0.6200 0.6200 0.6157
free energy = -0.110516935633E+03 energy without entropy= -0.110529282197E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 8) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.8427847E-03 (-0.3719715E-05)
number of electron 53.9999911 magnetization 1.9786089
augmentation part 2.3370729 magnetization 0.0762765
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0974
2.3969 1.3326 1.3326 0.6383 0.6383 0.7385 0.6046
free energy = -0.110517778418E+03 energy without entropy= -0.110530164666E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 9) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.7664875E-03 (-0.1154592E-05)
number of electron 53.9999911 magnetization 1.9804055
augmentation part 2.3369871 magnetization 0.0780938
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1186
2.3710 1.8594 1.1906 0.9374 0.6283 0.6283 0.6072 0.7265
free energy = -0.110518544906E+03 energy without entropy= -0.110530945939E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 10) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.7114808E-03 (-0.1179043E-05)
number of electron 53.9999911 magnetization 1.9828232
augmentation part 2.3370537 magnetization 0.0804433
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1566
2.5553 2.1270 0.6336 0.6336 1.1252 1.0670 0.9611 0.6975 0.6089
free energy = -0.110519256386E+03 energy without entropy= -0.110531645700E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 11) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.7250778E-03 (-0.1572386E-05)
number of electron 53.9999911 magnetization 1.9848712
augmentation part 2.3371146 magnetization 0.0823993
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1781
2.8414 2.2493 1.2253 1.2253 0.8514 0.8514 0.6281 0.6281 0.6128 0.6677
free energy = -0.110519981464E+03 energy without entropy= -0.110532369534E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 12) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.4836645E-03 (-0.8240912E-06)
number of electron 53.9999911 magnetization 1.9870682
augmentation part 2.3371077 magnetization 0.0845545
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2934
3.6454 2.4204 1.3967 1.3967 1.0254 1.0254 0.6297 0.6297 0.7644 0.6113
0.6818
free energy = -0.110520465129E+03 energy without entropy= -0.110532854248E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 13) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.4164870E-03 (-0.8803032E-06)
number of electron 53.9999911 magnetization 1.9887839
augmentation part 2.3370880 magnetization 0.0862443
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3902
4.7780 2.5440 1.7032 1.5138 0.9439 0.9439 0.6293 0.6293 0.9408 0.7724
0.6135 0.6700
free energy = -0.110520881616E+03 energy without entropy= -0.110533270040E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 14) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.2651268E-03 (-0.4218813E-06)
number of electron 53.9999911 magnetization 1.9897932
augmentation part 2.3370857 magnetization 0.0872344
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4598
5.8036 2.5894 2.0075 1.3983 1.0051 1.0051 1.1039 0.6298 0.6298 0.8438
0.7031 0.6153 0.6429
free energy = -0.110521146743E+03 energy without entropy= -0.110533534791E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 15) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1309826E-03 (-0.1628836E-06)
number of electron 53.9999911 magnetization 1.9908831
augmentation part 2.3370933 magnetization 0.0883162
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4879
6.3715 2.6226 1.8459 1.8459 1.0877 1.0877 0.9647 0.9647 0.6299 0.6299
0.8567 0.6143 0.6675 0.6423
free energy = -0.110521277725E+03 energy without entropy= -0.110533665987E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 16) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1249048E-03 (-0.1205813E-06)
number of electron 53.9999911 magnetization 1.9920858
augmentation part 2.3370989 magnetization 0.0895164
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5761
7.1143 2.8798 2.4265 1.8417 1.4662 1.0110 1.0110 0.9598 0.9598 0.6297
0.6297 0.7914 0.6755 0.6224 0.6224
free energy = -0.110521402630E+03 energy without entropy= -0.110533790632E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 17) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.1112229E-03 (-0.1119362E-06)
number of electron 53.9999911 magnetization 1.9927277
augmentation part 2.3370952 magnetization 0.0901583
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6307
7.7379 3.5449 2.5014 1.7400 1.7400 0.9888 0.9888 1.0467 1.0467 0.6298
0.6298 0.8681 0.7299 0.6655 0.6164 0.6164
free energy = -0.110521513853E+03 energy without entropy= -0.110533902050E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 18) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.5009564E-04 (-0.4340797E-07)
number of electron 53.9999911 magnetization 1.9935038
augmentation part 2.3370929 magnetization 0.0909338
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6749
8.2628 3.9326 2.5099 1.8711 1.8711 1.2757 1.0094 1.0094 0.9841 0.9841
0.6298 0.6298 0.9088 0.7070 0.6590 0.6148 0.6148
free energy = -0.110521563949E+03 energy without entropy= -0.110533952338E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 19) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.5188021E-04 (-0.3410520E-07)
number of electron 53.9999911 magnetization 1.9940088
augmentation part 2.3370942 magnetization 0.0914377
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7546
9.1228 4.5895 2.5934 2.2969 1.6612 1.6612 1.0213 1.0213 1.0137 1.0137
0.6298 0.6298 0.9602 0.8065 0.6726 0.6601 0.6146 0.6146
free energy = -0.110521615829E+03 energy without entropy= -0.110534004238E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 20) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.2865402E-04 (-0.1696006E-07)
number of electron 53.9999911 magnetization 1.9944610
augmentation part 2.3370965 magnetization 0.0918890
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7835
9.6124 5.0553 2.7111 2.2503 1.7493 1.7493 1.2326 1.0126 1.0126 1.0226
0.9550 0.9550 0.6298 0.6298 0.7637 0.6602 0.6547 0.6148 0.6148
free energy = -0.110521644483E+03 energy without entropy= -0.110534032658E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 21) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.2330840E-04 (-0.9162253E-08)
number of electron 53.9999911 magnetization 1.9949697
augmentation part 2.3370973 magnetization 0.0923976
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8969
10.5467 5.9038 3.1280 2.5055 2.1565 1.6064 1.6064 1.0244 1.0244 1.0114
1.0114 1.0416 0.6298 0.6298 0.8575 0.7291 0.6525 0.6471 0.6132 0.6132
free energy = -0.110521667791E+03 energy without entropy= -0.110534055944E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 22) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.2295743E-04 (-0.8488037E-08)
number of electron 53.9999911 magnetization 1.9951634
augmentation part 2.3370963 magnetization 0.0925913
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9208
11.1415 6.3926 3.5119 2.5569 1.8166 1.8166 1.4585 1.3851 1.0206 1.0206
1.0119 1.0119 0.6298 0.6298 0.8418 0.8418 0.7284 0.6594 0.6308 0.6155
0.6155
free energy = -0.110521690749E+03 energy without entropy= -0.110534079074E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 23) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.7810767E-05 (-0.2654780E-08)
number of electron 53.9999911 magnetization 1.9951634
augmentation part 2.3370963 magnetization 0.0925913
free energy = -0.110521698559E+03 energy without entropy= -0.110534086931E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.6696 2 -58.9747 3 -58.8848 4 -59.1468 5 -59.7453
6 -59.6643 7 -42.3748 8 -42.1596 9 -42.1759 10 -41.5367
11 -41.6844 12 -41.3888 13 -42.1446 14 -42.0848 15 -42.2209
16 -42.1441 17 -42.1207 18 -42.0594 19 -79.8865 20 -80.6543
21 -80.5744
E-fermi : -5.5555 XC(G=0): -0.2736 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3137 1.00000
2 -24.9143 1.00000
3 -24.0509 1.00000
4 -19.0536 1.00000
5 -16.9146 1.00000
6 -16.7139 1.00000
7 -16.1626 1.00000
8 -13.7942 1.00000
9 -13.1129 1.00000
10 -11.8173 1.00000
11 -11.3702 1.00000
12 -11.1603 1.00000
13 -11.0578 1.00000
14 -10.9933 1.00000
15 -10.8349 1.00000
16 -10.4774 1.00000
17 -10.0562 1.00000
18 -9.7345 1.00000
19 -9.6596 1.00000
20 -8.6085 1.00000
21 -7.7278 1.00000
22 -7.3966 1.00000
23 -7.1070 1.00000
24 -6.9130 1.00000
25 -6.5932 1.00000
26 -6.2476 1.00001
27 -5.7309 1.00718
28 -5.7160 0.99072
29 -1.8384 -0.00000
30 -1.0462 -0.00000
31 -0.5811 -0.00000
32 -0.3446 -0.00000
33 -0.2948 -0.00000
34 -0.1027 0.00000
35 0.0887 0.00000
36 0.1170 0.00000
37 0.1874 0.00000
38 0.2192 0.00000
39 0.2715 0.00000
40 0.3032 0.00000
41 0.3714 0.00000
42 0.3816 0.00000
43 0.4063 0.00000
44 0.4723 0.00000
45 0.5362 0.00000
46 0.5406 0.00000
47 0.5911 0.00000
48 0.5979 0.00000
49 0.6319 0.00000
50 0.6537 0.00000
51 0.6923 0.00000
52 0.7106 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.1451 1.00000
2 -24.7376 1.00000
3 -23.9278 1.00000
4 -18.6691 1.00000
5 -16.8835 1.00000
6 -16.6741 1.00000
7 -16.1377 1.00000
8 -13.3708 1.00000
9 -12.8944 1.00000
10 -11.7069 1.00000
11 -11.2734 1.00000
12 -10.9985 1.00000
13 -10.9336 1.00000
14 -10.8153 1.00000
15 -10.7923 1.00000
16 -10.4214 1.00000
17 -9.7076 1.00000
18 -9.6895 1.00000
19 -9.6267 1.00000
20 -8.3161 1.00000
21 -7.4990 1.00000
22 -7.2640 1.00000
23 -6.8674 1.00000
24 -6.8024 1.00000
25 -6.5197 1.00000
26 -6.0280 1.00209
27 -4.4595 -0.00000
28 -3.2443 -0.00000
29 -1.2745 -0.00000
30 -0.7262 -0.00000
31 -0.5007 -0.00000
32 -0.2720 -0.00000
33 -0.2068 0.00000
34 -0.0290 0.00000
35 0.1455 0.00000
36 0.1548 0.00000
37 0.1784 0.00000
38 0.2561 0.00000
39 0.2775 0.00000
40 0.3231 0.00000
41 0.3405 0.00000
42 0.3816 0.00000
43 0.4143 0.00000
44 0.4512 0.00000
45 0.4917 0.00000
46 0.4990 0.00000
47 0.5407 0.00000
48 0.5652 0.00000
49 0.6159 0.00000
50 0.6444 0.00000
51 0.6541 0.00000
52 0.6712 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 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 0.023 0.007 0.006 0.042 0.012 0.011
27.541 38.441 0.032 0.009 0.008 0.058 0.016 0.016
0.023 0.032 4.367 0.001 0.002 8.148 0.001 0.003
0.007 0.009 0.001 4.370 0.000 0.001 8.154 0.001
0.006 0.008 0.002 0.000 4.360 0.003 0.001 8.136
0.042 0.058 8.148 0.001 0.003 15.212 0.002 0.005
0.012 0.016 0.001 8.154 0.001 0.002 15.224 0.001
0.011 0.016 0.003 0.001 8.136 0.005 0.001 15.191
pseudopotential strength for first ion, spin component: 2
19.669 27.451 0.008 -0.008 0.002 0.016 -0.016 0.003
27.451 38.316 0.012 -0.012 0.003 0.021 -0.022 0.005
0.008 0.012 4.336 -0.004 -0.001 8.091 -0.008 -0.002
-0.008 -0.012 -0.004 4.339 -0.001 -0.008 8.096 -0.003
0.002 0.003 -0.001 -0.001 4.340 -0.002 -0.003 8.098
0.016 0.021 8.091 -0.008 -0.002 15.107 -0.015 -0.004
-0.016 -0.022 -0.008 8.096 -0.003 -0.015 15.115 -0.005
0.003 0.005 -0.002 -0.003 8.098 -0.004 -0.005 15.120
total augmentation occupancy for first ion, spin component: 1
6.770 -3.270 -1.989 -1.289 -0.491 0.743 0.446 0.183
-3.270 1.993 1.352 0.935 0.332 -0.431 -0.268 -0.105
-1.989 1.352 3.421 0.118 -0.078 -0.972 -0.014 0.041
-1.289 0.935 0.118 1.875 -0.244 -0.008 -0.430 0.098
-0.491 0.332 -0.078 -0.244 4.303 0.041 0.096 -1.333
0.743 -0.431 -0.972 -0.008 0.041 0.310 0.006 -0.013
0.446 -0.268 -0.014 -0.430 0.096 0.006 0.114 -0.035
0.183 -0.105 0.041 0.098 -1.333 -0.013 -0.035 0.438
total augmentation occupancy for first ion, spin component: 2
0.497 -0.299 -0.001 -0.008 -0.001 -0.012 -0.008 -0.003
-0.299 0.276 0.209 0.214 0.059 -0.018 -0.022 -0.005
-0.001 0.209 0.369 0.280 0.079 -0.052 -0.025 -0.003
-0.008 0.214 0.280 0.337 0.071 -0.022 -0.046 -0.003
-0.001 0.059 0.079 0.071 0.111 -0.004 -0.004 -0.045
-0.012 -0.018 -0.052 -0.022 -0.004 0.010 0.001 -0.001
-0.008 -0.022 -0.025 -0.046 -0.004 0.001 0.008 -0.001
-0.003 -0.005 -0.003 -0.003 -0.045 -0.001 -0.001 0.017
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1655.33135 1439.81041 163.25988 157.95551 -282.31122 -277.14341
Hartree 2156.92171 1966.36674 1053.86987 67.96335 -247.59378 -231.39206
E(xc) -212.97034 -212.85186 -213.90125 0.38938 -0.06067 0.05781
Local -4368.52131 -3961.27334 -1802.92882 -213.58964 530.27066 506.94129
n-local -84.37447 -86.60523 -93.56913 1.30236 0.67089 -2.56489
augment 12.23161 12.87351 15.48379 -0.56374 -0.35779 0.78864
Kinetic 831.41902 838.85790 871.96493 -13.20582 -2.74987 3.47150
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -9.0182809 -1.8777249 -4.8765810 0.2513907 -2.1317881 0.1588830
in kB -1.2040738 -0.2507040 -0.6510956 0.0335644 -0.2846252 0.0212132
external PRESSURE = -0.7019578 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.691E+02 -.118E+03 -.871E+02 0.680E+02 0.114E+03 0.880E+02 0.127E+00 -.150E+00 -.286E+01 -.507E-05 0.986E-05 0.137E-04
0.653E+02 0.123E+03 -.647E+01 -.673E+02 -.127E+03 0.765E+01 0.142E+01 0.300E+01 -.298E+01 -.613E-07 0.796E-05 -.442E-05
-.387E+02 -.823E+02 -.222E+02 0.405E+02 0.840E+02 0.219E+02 -.973E+00 0.204E+00 0.106E+01 0.130E-04 0.243E-04 0.226E-05
0.138E+03 0.128E+03 -.108E+03 -.143E+03 -.129E+03 0.110E+03 0.539E+01 0.104E+01 -.219E+01 -.120E-05 0.116E-04 0.100E-04
-.162E+03 -.108E+03 0.380E+02 0.166E+03 0.112E+03 -.390E+02 -.423E+01 -.403E+01 0.116E+01 -.749E-06 0.192E-04 0.110E-04
0.108E+03 -.181E+03 -.216E+01 -.110E+03 0.186E+03 0.255E+01 0.236E+01 -.493E+01 -.411E+00 -.348E-05 0.278E-04 0.131E-04
0.280E+02 0.186E+02 0.458E+02 -.304E+02 -.200E+02 -.496E+02 0.222E+01 0.106E+01 0.468E+01 -.189E-05 0.628E-06 -.483E-05
0.697E+01 -.498E+02 0.275E+02 -.749E+01 0.530E+02 -.298E+02 0.792E+00 -.407E+01 0.273E+01 0.756E-06 0.214E-05 -.185E-06
-.321E+02 -.116E+02 -.435E+02 0.350E+02 0.122E+02 0.474E+02 -.328E+01 -.571E+00 -.419E+01 0.354E-05 0.216E-05 0.824E-06
0.158E+02 0.702E+02 -.447E+02 -.155E+02 -.753E+02 0.476E+02 0.108E+00 0.490E+01 -.290E+01 -.203E-05 0.437E-05 0.269E-05
0.302E+02 -.226E+02 -.705E+02 -.313E+02 0.265E+02 0.741E+02 0.854E+00 -.417E+01 -.355E+01 -.109E-05 0.206E-05 0.354E-05
0.716E+02 0.287E+02 0.282E+02 -.756E+02 -.287E+02 -.317E+02 0.426E+01 -.748E-01 0.359E+01 0.225E-06 0.234E-05 0.374E-05
-.802E+02 0.751E+01 0.428E+01 0.856E+02 -.946E+01 -.424E+01 -.546E+01 0.163E+01 -.509E-02 0.314E-05 0.489E-05 0.233E-05
-.128E+02 -.433E+02 0.627E+02 0.118E+02 0.460E+02 -.677E+02 0.105E+01 -.264E+01 0.488E+01 -.303E-06 0.713E-05 -.785E-06
-.213E+02 -.578E+02 -.437E+02 0.209E+02 0.615E+02 0.478E+02 0.668E+00 -.360E+01 -.417E+01 -.257E-06 0.761E-05 0.519E-05
0.773E+02 -.235E+02 0.422E+01 -.830E+02 0.234E+02 -.459E+01 0.566E+01 -.235E+00 0.297E+00 -.776E-05 0.711E-05 0.255E-05
0.159E+00 -.505E+02 -.606E+02 0.119E+01 0.526E+02 0.656E+02 -.151E+01 -.192E+01 -.499E+01 0.998E-06 0.956E-05 0.112E-04
-.726E+01 -.633E+02 0.472E+02 0.925E+01 0.669E+02 -.513E+02 -.212E+01 -.337E+01 0.398E+01 0.143E-05 0.119E-04 -.338E-05
-.106E+03 0.236E+03 0.216E+02 0.129E+03 -.258E+03 -.391E+02 -.232E+02 0.226E+02 0.191E+02 -.171E-04 0.170E-04 0.197E-04
-.136E+03 0.127E+03 0.655E+02 0.135E+03 -.163E+03 -.718E+02 -.203E+00 0.376E+02 0.686E+01 -.823E-05 0.167E-04 0.162E-04
0.129E+03 -.430E+01 0.113E+03 -.139E+03 -.280E+02 -.124E+03 0.116E+02 0.345E+02 0.106E+02 0.942E-05 -.167E-04 0.154E-04
-----------------------------------------------------------------------------------------------
0.447E+01 -.768E+02 -.308E+02 0.568E-13 0.284E-13 -.284E-13 -.447E+01 0.768E+02 0.308E+02 -.167E-04 0.180E-03 0.120E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.43395 9.78723 10.66808 -0.980771 -4.218667 -1.974242
23.52585 9.87462 9.39662 -0.568225 -0.794590 -1.802281
24.15808 10.97282 9.65263 0.840733 1.893450 0.784317
4.69549 7.91650 11.36370 0.376627 -0.058508 -0.119738
8.86915 10.44639 9.70173 -0.381333 0.011975 0.110530
4.22989 11.35852 10.30224 0.278379 0.142576 -0.020560
23.03636 9.64645 8.41863 -0.137194 -0.307591 0.922759
23.98756 11.90446 9.02578 0.271973 -0.825613 0.447090
24.83513 11.10312 10.52684 -0.408648 0.029246 -0.354078
4.68822 6.97309 11.91837 0.322605 -0.254172 0.002674
4.54145 8.74517 12.07453 -0.271861 -0.300011 0.096900
3.84918 7.91860 10.65313 0.211568 -0.027203 0.016017
9.91649 10.11864 9.70527 -0.078142 -0.320883 0.035428
8.66066 10.96249 8.75494 0.064384 0.041945 -0.124489
8.72339 11.16011 10.52963 0.249387 0.163496 -0.058491
3.13423 11.38718 10.24295 -0.056955 -0.280709 -0.069873
4.53692 11.73545 11.29178 -0.164982 0.214461 0.005622
4.64567 12.01970 9.53045 -0.123306 0.240889 -0.080614
5.97012 8.10868 10.66689 -0.053674 0.659810 1.573314
7.95270 9.32761 9.87480 -1.070679 1.843011 0.558014
4.73495 10.01925 10.12200 1.680116 2.147089 0.051701
-----------------------------------------------------------------------------------
total drift: -0.001170 0.010351 -0.005075
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -110.5216985594 eV
energy without entropy= -110.5340869310 energy(sigma->0) = -110.52582802
d Force = 0.2641930E+00[ 0.183E+00, 0.345E+00] d Energy = 0.2666963E+00-0.250E-02
d Force =-0.1842952E+02[-0.186E+02,-0.183E+02] d Ewald =-0.1842757E+02-0.194E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 1) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.7672648E-01 (-0.8300376E+00)
number of electron 53.9999898 magnetization 1.9957790
augmentation part 2.3612903 magnetization 0.0872692
free energy = -0.110598417232E+03 energy without entropy= -0.110610477692E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 2) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.4082463E-02 (-0.2588425E-01)
number of electron 53.9999898 magnetization 1.9960454
augmentation part 2.3669106 magnetization 0.0867652
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8142
0.8142
free energy = -0.110602499696E+03 energy without entropy= -0.110614284889E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 3) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) : 0.1194810E-02 (-0.1957405E-02)
number of electron 53.9999898 magnetization 1.9963571
augmentation part 2.3619914 magnetization 0.0856713
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9566
1.0130 0.9002
free energy = -0.110601304886E+03 energy without entropy= -0.110612911187E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 4) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.2607351E-02 (-0.6371193E-03)
number of electron 53.9999898 magnetization 1.9966534
augmentation part 2.3641375 magnetization 0.0852210
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0460
1.6617 0.8178 0.6585
free energy = -0.110603912237E+03 energy without entropy= -0.110615587453E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 5) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.2094083E-02 (-0.1129147E-03)
number of electron 53.9999898 magnetization 1.9969841
augmentation part 2.3641174 magnetization 0.0854282
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1602
2.1803 0.9926 0.8135 0.6544
free energy = -0.110606006320E+03 energy without entropy= -0.110617621719E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 6) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1378229E-02 (-0.7395090E-04)
number of electron 53.9999898 magnetization 1.9971507
augmentation part 2.3632177 magnetization 0.0851923
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0989
2.2206 1.2201 0.6890 0.6825 0.6825
free energy = -0.110607384549E+03 energy without entropy= -0.110618992363E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 7) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.6162688E-03 (-0.2754476E-04)
number of electron 53.9999898 magnetization 1.9973439
augmentation part 2.3636564 magnetization 0.0855212
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0845
2.3170 1.2085 1.0943 0.6379 0.6379 0.6113
free energy = -0.110608000817E+03 energy without entropy= -0.110619604453E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 8) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.5892907E-03 (-0.2853932E-05)
number of electron 53.9999898 magnetization 1.9975659
augmentation part 2.3636057 magnetization 0.0858204
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1145
2.3955 1.3506 1.3506 0.6810 0.6810 0.7378 0.6049
free energy = -0.110608590108E+03 energy without entropy= -0.110620195821E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 9) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.5211954E-03 (-0.1114634E-05)
number of electron 53.9999898 magnetization 1.9978180
augmentation part 2.3635277 magnetization 0.0860370
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1185
2.3899 1.8049 1.2215 0.6441 0.6441 0.8868 0.7510 0.6056
free energy = -0.110609111304E+03 energy without entropy= -0.110620713830E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 10) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.4498489E-03 (-0.8295106E-06)
number of electron 53.9999898 magnetization 1.9981483
augmentation part 2.3635967 magnetization 0.0863600
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1588
2.5568 2.0899 1.1007 1.0281 1.0281 0.6584 0.6584 0.6973 0.6112
free energy = -0.110609561152E+03 energy without entropy= -0.110621164271E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 11) ---------------------------------------
eigenvalue-minimisations : 168
total energy-change (2. order) :-0.4362966E-03 (-0.1144422E-05)
number of electron 53.9999898 magnetization 1.9984476
augmentation part 2.3636571 magnetization 0.0866303
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1898
2.8082 2.1655 1.3089 1.1878 0.9184 0.9184 0.6556 0.6556 0.6140 0.6658
free energy = -0.110609997449E+03 energy without entropy= -0.110621600162E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 12) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.2779070E-03 (-0.7737960E-06)
number of electron 53.9999898 magnetization 1.9987740
augmentation part 2.3636593 magnetization 0.0869339
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2970
3.4500 2.4231 1.4679 1.4679 1.0489 1.0489 0.6545 0.6545 0.7520 0.6120
0.6876
free energy = -0.110610275356E+03 energy without entropy= -0.110621877502E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 13) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.1989387E-03 (-0.7322634E-06)
number of electron 53.9999898 magnetization 1.9989813
augmentation part 2.3636437 magnetization 0.0871352
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3822
4.5472 2.5467 1.6351 1.6351 1.0048 1.0048 0.6534 0.6534 0.8780 0.6140
0.7376 0.6759
free energy = -0.110610474295E+03 energy without entropy= -0.110622076394E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 14) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.8381726E-04 (-0.3598143E-06)
number of electron 53.9999898 magnetization 1.9991281
augmentation part 2.3636423 magnetization 0.0872783
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4481
5.5282 2.5821 2.0058 1.2646 1.2646 1.0508 1.0508 0.6540 0.6540 0.8168
0.6134 0.6703 0.6703
free energy = -0.110610558112E+03 energy without entropy= -0.110622160160E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 15) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.4348552E-04 (-0.1744229E-06)
number of electron 53.9999898 magnetization 1.9992642
augmentation part 2.3636492 magnetization 0.0874096
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4723
6.1111 2.6055 1.8539 1.8539 1.0539 1.0539 1.0080 1.0080 0.6542 0.6542
0.8350 0.6131 0.6534 0.6534
free energy = -0.110610601598E+03 energy without entropy= -0.110622203572E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 16) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.3135158E-04 (-0.1058196E-06)
number of electron 53.9999898 magnetization 1.9994147
augmentation part 2.3636534 magnetization 0.0875585
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5470
6.6648 2.7879 2.2931 2.0915 1.3010 1.0474 1.0474 0.9913 0.9913 0.6542
0.6542 0.7891 0.6449 0.6147 0.6326
free energy = -0.110610632949E+03 energy without entropy= -0.110622234921E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 17) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.2443203E-04 (-0.8373894E-07)
number of electron 53.9999898 magnetization 1.9994879
augmentation part 2.3636512 magnetization 0.0876323
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5618
6.9766 3.2054 2.4576 1.7095 1.7095 1.0522 1.0522 1.0149 1.0149 0.6543
0.6543 0.8715 0.7418 0.6448 0.6208 0.6086
free energy = -0.110610657381E+03 energy without entropy= -0.110622259401E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 18) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.7889723E-05 (-0.2706092E-07)
number of electron 53.9999898 magnetization 1.9994879
augmentation part 2.3636512 magnetization 0.0876323
free energy = -0.110610665271E+03 energy without entropy= -0.110622267283E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.5752 2 -58.9538 3 -58.8991 4 -59.1766 5 -59.7404
6 -59.6222 7 -42.3498 8 -42.0948 9 -42.2143 10 -41.5230
11 -41.6290 12 -41.3291 13 -42.0931 14 -42.0200 15 -42.1178
16 -42.0559 17 -41.9845 18 -41.9588 19 -79.9632 20 -80.6774
21 -80.5451
E-fermi : -5.4257 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 -25.4469 1.00000
2 -25.0381 1.00000
3 -24.2628 1.00000
4 -19.3236 1.00000
5 -16.9178 1.00000
6 -16.6390 1.00000
7 -16.1644 1.00000
8 -13.7274 1.00000
9 -13.1497 1.00000
10 -11.8862 1.00000
11 -11.4029 1.00000
12 -11.2477 1.00000
13 -11.0711 1.00000
14 -11.0200 1.00000
15 -10.8325 1.00000
16 -10.5102 1.00000
17 -10.1835 1.00000
18 -9.8820 1.00000
19 -9.7078 1.00000
20 -8.5038 1.00000
21 -7.6296 1.00000
22 -7.3938 1.00000
23 -7.3204 1.00000
24 -6.9464 1.00000
25 -6.5541 1.00000
26 -6.2718 1.00000
27 -5.5953 1.00130
28 -5.5929 0.99869
29 -1.6786 -0.00000
30 -0.8417 -0.00000
31 -0.5450 -0.00000
32 -0.3659 -0.00000
33 -0.2792 -0.00000
34 -0.0812 0.00000
35 0.0684 0.00000
36 0.1157 0.00000
37 0.1739 0.00000
38 0.2206 0.00000
39 0.2451 0.00000
40 0.2875 0.00000
41 0.3511 0.00000
42 0.3658 0.00000
43 0.3901 0.00000
44 0.4526 0.00000
45 0.4979 0.00000
46 0.5190 0.00000
47 0.5722 0.00000
48 0.5770 0.00000
49 0.6108 0.00000
50 0.6394 0.00000
51 0.6680 0.00000
52 0.6927 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2873 1.00000
2 -24.8658 1.00000
3 -24.1451 1.00000
4 -18.9429 1.00000
5 -16.8849 1.00000
6 -16.5976 1.00000
7 -16.1405 1.00000
8 -13.3201 1.00000
9 -12.9447 1.00000
10 -11.7800 1.00000
11 -11.2990 1.00000
12 -11.0039 1.00000
13 -10.9556 1.00000
14 -10.8788 1.00000
15 -10.8114 1.00000
16 -10.4553 1.00000
17 -9.8377 1.00000
18 -9.7783 1.00000
19 -9.6805 1.00000
20 -8.2110 1.00000
21 -7.4117 1.00000
22 -7.2675 1.00000
23 -7.0958 1.00000
24 -6.8397 1.00000
25 -6.4830 1.00000
26 -6.1051 1.00001
27 -4.2380 -0.00000
28 -3.2208 -0.00000
29 -1.1161 -0.00000
30 -0.5435 -0.00000
31 -0.4589 -0.00000
32 -0.2515 -0.00000
33 -0.2035 -0.00000
34 -0.0111 0.00000
35 0.1496 0.00000
36 0.1624 0.00000
37 0.1841 0.00000
38 0.2592 0.00000
39 0.2876 0.00000
40 0.3393 0.00000
41 0.3520 0.00000
42 0.3926 0.00000
43 0.4224 0.00000
44 0.4695 0.00000
45 0.4911 0.00000
46 0.5123 0.00000
47 0.5439 0.00000
48 0.5805 0.00000
49 0.6162 0.00000
50 0.6524 0.00000
51 0.6673 0.00000
52 0.6798 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.729 27.533 0.021 0.005 0.006 0.038 0.009 0.011
27.533 38.430 0.029 0.007 0.008 0.053 0.013 0.015
0.021 0.029 4.368 0.001 0.002 8.149 0.002 0.003
0.005 0.007 0.001 4.371 0.000 0.002 8.155 0.000
0.006 0.008 0.002 0.000 4.361 0.003 0.000 8.137
0.038 0.053 8.149 0.002 0.003 15.214 0.003 0.006
0.009 0.013 0.002 8.155 0.000 0.003 15.226 0.001
0.011 0.015 0.003 0.000 8.137 0.006 0.001 15.192
pseudopotential strength for first ion, spin component: 2
19.661 27.440 0.006 -0.010 0.002 0.011 -0.020 0.003
27.440 38.301 0.008 -0.015 0.002 0.015 -0.028 0.004
0.006 0.008 4.336 -0.005 -0.001 8.091 -0.008 -0.002
-0.010 -0.015 -0.005 4.338 -0.002 -0.008 8.094 -0.003
0.002 0.002 -0.001 -0.002 4.340 -0.002 -0.003 8.098
0.011 0.015 8.091 -0.008 -0.002 15.107 -0.015 -0.004
-0.020 -0.028 -0.008 8.094 -0.003 -0.015 15.113 -0.005
0.003 0.004 -0.002 -0.003 8.098 -0.004 -0.005 15.120
total augmentation occupancy for first ion, spin component: 1
7.278 -3.577 -2.209 -1.322 -0.502 0.827 0.457 0.188
-3.577 2.163 1.482 0.955 0.337 -0.481 -0.275 -0.108
-2.209 1.482 3.741 0.063 -0.037 -1.089 0.006 0.027
-1.322 0.955 0.063 1.954 -0.293 0.012 -0.455 0.117
-0.502 0.337 -0.037 -0.293 4.544 0.027 0.115 -1.425
0.827 -0.481 -1.089 0.012 0.027 0.353 -0.001 -0.008
0.457 -0.275 0.006 -0.455 0.115 -0.001 0.122 -0.042
0.188 -0.108 0.027 0.117 -1.425 -0.008 -0.042 0.472
total augmentation occupancy for first ion, spin component: 2
0.520 -0.320 -0.007 -0.010 -0.001 -0.011 -0.009 -0.003
-0.320 0.297 0.214 0.221 0.060 -0.018 -0.021 -0.005
-0.007 0.214 0.375 0.283 0.080 -0.054 -0.024 -0.003
-0.010 0.221 0.283 0.352 0.072 -0.021 -0.048 -0.003
-0.001 0.060 0.080 0.072 0.117 -0.004 -0.004 -0.047
-0.011 -0.018 -0.054 -0.021 -0.004 0.011 0.000 -0.001
-0.009 -0.021 -0.024 -0.048 -0.004 0.000 0.008 -0.001
-0.003 -0.005 -0.003 -0.003 -0.047 -0.001 -0.001 0.018
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1669.11502 1449.56934 159.64540 163.35584 -286.93362 -281.14995
Hartree 2164.81436 1970.81493 1059.53422 67.79417 -251.12174 -231.95359
E(xc) -213.35884 -213.26610 -214.30794 0.39184 -0.05857 0.06150
Local -4389.35810 -3973.25024 -1807.05226 -216.90415 538.75294 511.11398
n-local -84.92927 -87.11970 -94.19814 1.43580 0.41977 -2.56107
augment 12.33942 13.01092 15.64763 -0.58075 -0.28984 0.81039
Kinetic 832.50554 841.60069 874.53985 -13.37500 -1.87101 3.68076
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -7.9277215 2.3039974 -5.2470979 2.1177614 -1.1020662 0.0020269
in kB -1.0584680 0.3076177 -0.7005651 0.2827524 -0.1471421 0.0002706
external PRESSURE = -0.4838051 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.692E+02 -.118E+03 -.844E+02 0.680E+02 0.114E+03 0.856E+02 0.251E+00 0.692E+00 -.291E+01 0.674E-05 -.101E-03 -.514E-04
0.695E+02 0.129E+03 -.254E+01 -.726E+02 -.135E+03 0.304E+01 0.823E+00 0.230E+01 -.323E+01 -.212E-05 -.375E-05 0.197E-04
-.423E+02 -.883E+02 -.249E+02 0.452E+02 0.921E+02 0.250E+02 -.445E+00 0.117E+01 0.117E+01 -.709E-04 -.745E-04 -.470E-05
0.141E+03 0.129E+03 -.108E+03 -.146E+03 -.130E+03 0.110E+03 0.544E+01 0.115E+01 -.221E+01 0.123E-03 -.277E-04 -.963E-04
-.165E+03 -.109E+03 0.389E+02 0.169E+03 0.113E+03 -.399E+02 -.432E+01 -.403E+01 0.119E+01 -.428E-04 -.844E-04 -.429E-04
0.110E+03 -.184E+03 -.251E+01 -.113E+03 0.189E+03 0.303E+01 0.244E+01 -.493E+01 -.393E+00 -.150E-04 -.264E-04 -.338E-04
0.283E+02 0.194E+02 0.452E+02 -.305E+02 -.207E+02 -.485E+02 0.221E+01 0.114E+01 0.451E+01 -.292E-06 -.180E-05 0.114E-04
0.645E+01 -.497E+02 0.269E+02 -.685E+01 0.525E+02 -.289E+02 0.709E+00 -.389E+01 0.256E+01 -.776E-05 -.842E-05 0.341E-05
-.323E+02 -.125E+02 -.433E+02 0.351E+02 0.131E+02 0.470E+02 -.324E+01 -.673E+00 -.409E+01 -.178E-04 -.640E-05 -.154E-05
0.161E+02 0.702E+02 -.447E+02 -.159E+02 -.752E+02 0.475E+02 0.152E+00 0.487E+01 -.290E+01 0.145E-04 -.544E-05 -.257E-04
0.308E+02 -.224E+02 -.704E+02 -.319E+02 0.262E+02 0.739E+02 0.890E+00 -.411E+01 -.352E+01 0.125E-04 -.148E-04 -.287E-04
0.716E+02 0.285E+02 0.280E+02 -.755E+02 -.285E+02 -.314E+02 0.423E+01 -.828E-01 0.350E+01 0.177E-04 -.103E-04 -.762E-05
-.802E+02 0.738E+01 0.430E+01 0.854E+02 -.929E+01 -.426E+01 -.542E+01 0.157E+01 -.595E-02 -.195E-05 -.227E-04 -.116E-04
-.131E+02 -.434E+02 0.626E+02 0.122E+02 0.460E+02 -.675E+02 0.101E+01 -.265E+01 0.482E+01 -.872E-05 -.191E-04 -.121E-04
-.216E+02 -.579E+02 -.435E+02 0.212E+02 0.615E+02 0.475E+02 0.643E+00 -.357E+01 -.411E+01 -.111E-04 -.213E-04 -.118E-04
0.773E+02 -.236E+02 0.413E+01 -.829E+02 0.235E+02 -.448E+01 0.560E+01 -.270E+00 0.279E+00 -.230E-04 -.174E-04 -.114E-04
0.393E+00 -.507E+02 -.605E+02 0.883E+00 0.528E+02 0.653E+02 -.148E+01 -.191E+01 -.491E+01 0.690E-05 -.163E-04 0.292E-05
-.705E+01 -.636E+02 0.471E+02 0.897E+01 0.673E+02 -.511E+02 -.209E+01 -.337E+01 0.393E+01 0.104E-04 -.910E-05 -.249E-04
-.107E+03 0.237E+03 0.204E+02 0.130E+03 -.260E+03 -.378E+02 -.234E+02 0.234E+02 0.187E+02 -.319E-04 -.319E-04 -.212E-04
-.135E+03 0.126E+03 0.648E+02 0.135E+03 -.163E+03 -.712E+02 -.385E+00 0.375E+02 0.675E+01 -.966E-04 -.763E-04 -.143E-04
0.127E+03 -.348E+01 0.113E+03 -.136E+03 -.296E+02 -.123E+03 0.113E+02 0.346E+02 0.106E+02 0.122E-03 -.133E-03 -.352E-04
-----------------------------------------------------------------------------------------------
0.511E+01 -.788E+02 -.297E+02 -.142E-12 -.711E-14 0.284E-13 -.510E+01 0.788E+02 0.297E+02 -.166E-04 -.712E-03 -.398E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.42903 9.76005 10.65584 -0.904303 -3.395230 -1.691065
23.53755 9.89618 9.39579 -2.279618 -3.673249 -2.733498
24.14958 10.95292 9.65443 2.425946 4.971085 1.336733
4.70282 7.91526 11.36134 -0.070702 0.000437 0.049977
8.86551 10.44133 9.70174 -0.233710 0.408537 0.145716
4.23180 11.35332 10.30018 0.222163 0.643536 0.132182
23.03385 9.64331 8.41938 0.021466 -0.193083 1.204228
23.98791 11.90472 9.02524 0.309315 -1.061934 0.598510
24.83410 11.10434 10.52567 -0.477460 -0.043074 -0.406979
4.68950 6.97110 11.91887 0.347234 -0.203276 -0.039009
4.54000 8.74476 12.07563 -0.255838 -0.371615 0.047491
3.84845 7.91857 10.65208 0.344132 -0.036813 0.090488
9.91763 10.11727 9.70544 -0.189112 -0.339281 0.035062
8.66070 10.96340 8.75327 0.082728 -0.010626 -0.047981
8.72423 11.16184 10.53073 0.270504 0.098089 -0.154426
3.13262 11.38630 10.24268 0.034508 -0.319462 -0.075868
4.53674 11.73678 11.29344 -0.205536 0.197043 -0.105304
4.64559 12.02094 9.52947 -0.163727 0.241200 -0.039506
5.96695 8.11491 10.67770 0.112788 0.222488 1.295865
7.94799 9.34200 9.87869 -1.095732 1.368771 0.431812
4.74290 10.03676 10.12338 1.704954 1.496456 -0.074430
-----------------------------------------------------------------------------------
total drift: 0.006128 0.008316 -0.005367
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -110.6106652709 eV
energy without entropy= -110.6222672835 energy(sigma->0) = -110.61453261
d Force = 0.8566518E-01[-0.230E-01, 0.194E+00] d Energy = 0.8896671E-01-0.330E-02
d Force =-0.1993076E+02[-0.201E+02,-0.197E+02] d Ewald =-0.1992809E+02-0.268E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.3384717E+01 (-0.4358831E+02)
number of electron 53.9999983 magnetization 1.9996152
augmentation part 2.5264494 magnetization 0.0567898
free energy = -0.107225940507E+03 energy without entropy= -0.107231738413E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 2) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.2443210E+01 (-0.1823511E+01)
number of electron 53.9999981 magnetization 1.9996393
augmentation part 2.6019953 magnetization 0.0498157
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8995
0.8995
free energy = -0.109669150969E+03 energy without entropy= -0.109674948875E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 3) ---------------------------------------
eigenvalue-minimisations : 288
total energy-change (2. order) : 0.1471711E+00 (-0.1023600E+00)
number of electron 53.9999982 magnetization 1.9996733
augmentation part 2.5393457 magnetization 0.0525521
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0818
0.8593 1.3043
free energy = -0.109521979880E+03 energy without entropy= -0.109527777785E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 4) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.3911828E-01 (-0.2672042E-01)
number of electron 53.9999982 magnetization 1.9996992
augmentation part 2.5232900 magnetization 0.0498867
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1040
1.6438 0.9637 0.7044
free energy = -0.109482861600E+03 energy without entropy= -0.109488659523E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 5) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.7893264E-01 (-0.8172139E-02)
number of electron 53.9999982 magnetization 1.9997283
augmentation part 2.5273564 magnetization 0.0533465
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1832
2.0756 1.0203 1.0203 0.6166
free energy = -0.109561794238E+03 energy without entropy= -0.109567592218E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 6) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.4302732E-01 (-0.3809739E-02)
number of electron 53.9999982 magnetization 1.9997477
augmentation part 2.5309648 magnetization 0.0545232
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1862
2.4350 1.0628 1.0628 0.7585 0.6117
free energy = -0.109604821561E+03 energy without entropy= -0.109610619681E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 7) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.2081948E-01 (-0.8568449E-03)
number of electron 53.9999982 magnetization 1.9997705
augmentation part 2.5296532 magnetization 0.0548621
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1766
2.4883 1.1812 1.1812 0.8062 0.8062 0.5965
free energy = -0.109625641045E+03 energy without entropy= -0.109631439266E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 8) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1684640E-01 (-0.5548256E-03)
number of electron 53.9999982 magnetization 1.9998026
augmentation part 2.5285671 magnetization 0.0552863
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2503
2.5635 1.9310 1.1097 0.9312 0.9312 0.6016 0.6842
free energy = -0.109642487440E+03 energy without entropy= -0.109648285731E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 9) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1326263E-01 (-0.4667021E-03)
number of electron 53.9999982 magnetization 1.9998221
augmentation part 2.5288185 magnetization 0.0555539
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2371
2.7262 2.1564 0.9746 0.9746 0.9240 0.8524 0.6066 0.6820
free energy = -0.109655750072E+03 energy without entropy= -0.109661548435E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 10) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.5050655E-02 (-0.1348244E-03)
number of electron 53.9999982 magnetization 1.9998511
augmentation part 2.5299254 magnetization 0.0556516
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2556
2.9261 2.1872 1.1228 1.1228 0.9753 0.9753 0.6043 0.7103 0.6764
free energy = -0.109660800727E+03 energy without entropy= -0.109666599106E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 11) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.4865205E-02 (-0.6544534E-04)
number of electron 53.9999982 magnetization 1.9998874
augmentation part 2.5298439 magnetization 0.0556425
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4100
3.6609 2.5665 1.8489 1.1942 0.9975 0.9975 0.8417 0.7358 0.6150 0.6424
free energy = -0.109665665932E+03 energy without entropy= -0.109671464331E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 12) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.4084848E-02 (-0.7214171E-04)
number of electron 53.9999982 magnetization 1.9999002
augmentation part 2.5297137 magnetization 0.0555942
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4321
4.2809 2.7163 1.9123 1.0078 1.0078 1.0550 1.0550 0.7957 0.6085 0.6569
0.6569
free energy = -0.109669750780E+03 energy without entropy= -0.109675549189E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 13) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.9678119E-03 (-0.1228807E-04)
number of electron 53.9999982 magnetization 1.9999171
augmentation part 2.5297462 magnetization 0.0556062
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4654
5.0487 2.6536 1.9345 1.1671 1.1671 1.0594 1.0594 0.8007 0.8007 0.6014
0.6464 0.6464
free energy = -0.109670718592E+03 energy without entropy= -0.109676516995E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 14) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.1023761E-02 (-0.6784493E-05)
number of electron 53.9999982 magnetization 1.9999376
augmentation part 2.5297535 magnetization 0.0556145
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5620
5.8150 2.6523 2.3821 1.5010 1.5010 1.0108 1.0108 0.9087 0.9087 0.7212
0.6562 0.6056 0.6328
free energy = -0.109671742353E+03 energy without entropy= -0.109677540746E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 15) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.9766575E-03 (-0.1020724E-04)
number of electron 53.9999982 magnetization 1.9999466
augmentation part 2.5297540 magnetization 0.0556121
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5942
6.4300 2.8336 2.6433 1.7216 1.2935 1.0290 1.0290 0.9655 0.9655 0.8255
0.6910 0.5977 0.6538 0.6402
free energy = -0.109672719011E+03 energy without entropy= -0.109678517380E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 16) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.2766915E-03 (-0.1388291E-05)
number of electron 53.9999982 magnetization 1.9999579
augmentation part 2.5297294 magnetization 0.0556218
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6551
7.0969 3.1792 2.6316 1.7251 1.7251 1.2221 1.0084 1.0084 0.9314 0.9314
0.7755 0.6825 0.6825 0.5994 0.6272
free energy = -0.109672995702E+03 energy without entropy= -0.109678794065E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 17) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.2594098E-03 (-0.1523002E-05)
number of electron 53.9999982 magnetization 1.9999634
augmentation part 2.5297161 magnetization 0.0556283
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6754
7.4885 3.6668 2.6342 1.9733 1.4832 1.4832 1.0010 1.0010 0.9582 0.9582
0.8643 0.6931 0.6931 0.6779 0.6016 0.6294
free energy = -0.109673255112E+03 energy without entropy= -0.109679053469E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 18) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.9048081E-04 (-0.3238572E-06)
number of electron 53.9999982 magnetization 1.9999715
augmentation part 2.5297254 magnetization 0.0556345
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7052
7.7206 4.0288 2.6055 2.1914 1.6323 1.6323 1.0174 1.0174 1.0690 1.0690
0.8879 0.8879 0.6990 0.6030 0.6480 0.6480 0.6303
free energy = -0.109673345593E+03 energy without entropy= -0.109679143946E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 19) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.9695939E-04 (-0.3775648E-06)
number of electron 53.9999982 magnetization 1.9999758
augmentation part 2.5297479 magnetization 0.0556361
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7459
8.1859 4.5357 2.6346 2.6346 1.6061 1.6061 1.2001 1.2001 1.0146 1.0146
0.8982 0.8982 0.7529 0.7282 0.6472 0.6472 0.6035 0.6191
free energy = -0.109673442552E+03 energy without entropy= -0.109679240902E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 20) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.3512173E-04 (-0.1226550E-06)
number of electron 53.9999982 magnetization 1.9999801
augmentation part 2.5297461 magnetization 0.0556404
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7683
8.4816 4.7940 2.7457 2.7457 1.8641 1.4732 1.4732 1.0288 1.0288 1.1752
0.9883 0.9087 0.9087 0.7658 0.6748 0.6748 0.6005 0.6328 0.6328
free energy = -0.109673477674E+03 energy without entropy= -0.109679276023E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 21) ---------------------------------------
eigenvalue-minimisations : 172
total energy-change (2. order) :-0.2687638E-04 (-0.7380299E-07)
number of electron 53.9999982 magnetization 1.9999838
augmentation part 2.5297300 magnetization 0.0556441
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7940
8.7969 5.1049 3.0368 2.6970 2.1092 1.5311 1.5311 1.2111 1.2111 1.0295
1.0295 0.9032 0.9032 0.8018 0.8018 0.6607 0.6607 0.6013 0.6298 0.6298
free energy = -0.109673504550E+03 energy without entropy= -0.109679302899E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 22) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.1782108E-04 (-0.4068240E-07)
number of electron 53.9999982 magnetization 1.9999863
augmentation part 2.5297292 magnetization 0.0556468
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8218
9.0196 5.5765 3.5032 2.6003 2.3673 1.6972 1.2883 1.2883 1.3206 1.0368
1.0368 0.9852 0.9181 0.9181 0.7649 0.7649 0.6627 0.6627 0.6036 0.6209
0.6209
free energy = -0.109673522371E+03 energy without entropy= -0.109679320719E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 23) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.7840173E-05 (-0.1861244E-07)
number of electron 53.9999982 magnetization 1.9999863
augmentation part 2.5297292 magnetization 0.0556468
free energy = -0.109673530211E+03 energy without entropy= -0.109679328558E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.1167 2 -59.0758 3 -58.9566 4 -59.8862 5 -59.8165
6 -59.4654 7 -43.6236 8 -42.3277 9 -43.2090 10 -41.8520
11 -41.7669 12 -41.7107 13 -41.8222 14 -41.7723 15 -41.6940
16 -41.5587 17 -41.3732 18 -41.5058 19 -81.5762 20 -80.9927
21 -80.5121
E-fermi : -3.7086 XC(G=0): -0.2928 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -27.3234 1.00000
2 -25.9017 1.00000
3 -25.7052 1.00000
4 -18.8175 1.00000
5 -17.7660 1.00000
6 -16.7578 1.00000
7 -16.5315 1.00000
8 -14.6743 1.00000
9 -13.6471 1.00000
10 -12.6359 1.00000
11 -12.3677 1.00000
12 -11.8079 1.00000
13 -11.4002 1.00000
14 -11.0914 1.00000
15 -11.0639 1.00000
16 -11.0115 1.00000
17 -10.8808 1.00000
18 -10.8663 1.00000
19 -10.5249 1.00000
20 -8.1281 1.00000
21 -7.9778 1.00000
22 -7.5888 1.00000
23 -7.0446 1.00000
24 -6.9301 1.00000
25 -6.8279 1.00000
26 -6.3701 1.00000
27 -5.5883 1.00000
28 -3.8770 1.00000
29 -1.5126 -0.00000
30 -0.6451 -0.00000
31 -0.4645 -0.00000
32 -0.3019 -0.00000
33 -0.2550 -0.00000
34 -0.1162 -0.00000
35 0.1538 -0.00000
36 0.1553 -0.00000
37 0.2193 -0.00000
38 0.2621 -0.00000
39 0.2871 -0.00000
40 0.2938 -0.00000
41 0.3205 -0.00000
42 0.3540 -0.00000
43 0.4336 -0.00000
44 0.4667 -0.00000
45 0.4816 -0.00000
46 0.5168 -0.00000
47 0.5484 -0.00000
48 0.5543 -0.00000
49 0.5960 -0.00000
50 0.6445 -0.00000
51 0.6595 -0.00000
52 0.6823 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -27.2626 1.00000
2 -25.7861 1.00000
3 -25.5827 1.00000
4 -18.4207 1.00000
5 -17.7251 1.00000
6 -16.7177 1.00000
7 -16.4751 1.00000
8 -14.2050 1.00000
9 -13.5671 1.00000
10 -12.5796 1.00000
11 -12.2764 1.00000
12 -11.6995 1.00000
13 -11.3373 1.00000
14 -11.0422 1.00000
15 -10.9715 1.00000
16 -10.8383 1.00000
17 -10.6821 1.00000
18 -10.6567 1.00000
19 -10.4972 1.00000
20 -8.0225 1.00000
21 -7.8854 1.00000
22 -7.4831 1.00000
23 -6.9613 1.00000
24 -6.7643 1.00000
25 -6.6128 1.00000
26 -6.3154 1.00000
27 -2.9445 -0.00000
28 -2.2779 -0.00000
29 -1.2032 -0.00000
30 -0.4221 -0.00000
31 -0.3673 -0.00000
32 -0.2019 -0.00000
33 -0.1730 -0.00000
34 -0.0349 -0.00000
35 0.1652 -0.00000
36 0.2315 -0.00000
37 0.2739 -0.00000
38 0.2918 -0.00000
39 0.3419 -0.00000
40 0.3765 -0.00000
41 0.3898 -0.00000
42 0.4343 -0.00000
43 0.4810 -0.00000
44 0.5011 -0.00000
45 0.5159 -0.00000
46 0.5549 -0.00000
47 0.5726 -0.00000
48 0.6016 -0.00000
49 0.6559 -0.00000
50 0.6725 -0.00000
51 0.6879 -0.00000
52 0.7161 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 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 -0.017 -0.012 -0.001 -0.032 -0.023 -0.002
27.544 38.443 -0.024 -0.017 -0.002 -0.044 -0.032 -0.003
-0.017 -0.024 4.395 -0.001 0.005 8.198 -0.002 0.010
-0.012 -0.017 -0.001 4.386 -0.001 -0.002 8.181 -0.002
-0.001 -0.002 0.005 -0.001 4.380 0.010 -0.002 8.171
-0.032 -0.044 8.198 -0.002 0.010 15.302 -0.003 0.018
-0.023 -0.032 -0.002 8.181 -0.002 -0.003 15.272 -0.003
-0.002 -0.003 0.010 -0.002 8.171 0.018 -0.003 15.253
pseudopotential strength for first ion, spin component: 2
19.677 27.460 -0.031 -0.030 -0.005 -0.057 -0.057 -0.010
27.460 38.327 -0.042 -0.042 -0.007 -0.078 -0.079 -0.014
-0.031 -0.042 4.370 -0.008 0.003 8.152 -0.014 0.006
-0.030 -0.042 -0.008 4.353 -0.004 -0.014 8.122 -0.007
-0.005 -0.007 0.003 -0.004 4.363 0.006 -0.007 8.140
-0.057 -0.078 8.152 -0.014 0.006 15.217 -0.026 0.011
-0.057 -0.079 -0.014 8.122 -0.007 -0.026 15.162 -0.013
-0.010 -0.014 0.006 -0.007 8.140 0.011 -0.013 15.195
total augmentation occupancy for first ion, spin component: 1
13.844 -7.568 -5.340 -0.629 -0.987 2.022 0.152 0.381
-7.568 4.454 3.321 0.543 0.601 -1.195 -0.099 -0.224
-5.340 3.321 7.984 -1.225 0.971 -2.682 0.494 -0.338
-0.629 0.543 -1.225 2.899 -0.930 0.498 -0.774 0.363
-0.987 0.601 0.971 -0.930 6.851 -0.335 0.362 -2.318
2.022 -1.195 -2.682 0.498 -0.335 0.956 -0.184 0.131
0.152 -0.099 0.494 -0.774 0.362 -0.184 0.229 -0.137
0.381 -0.224 -0.338 0.363 -2.318 0.131 -0.137 0.810
total augmentation occupancy for first ion, spin component: 2
0.641 -0.472 -0.069 -0.006 -0.004 -0.010 -0.035 -0.008
-0.472 0.447 0.210 0.193 0.045 -0.003 0.005 0.003
-0.069 0.210 0.316 0.205 0.064 -0.051 -0.003 -0.005
-0.006 0.193 0.205 0.340 0.046 0.004 -0.045 0.005
-0.004 0.045 0.064 0.046 0.119 -0.005 0.002 -0.049
-0.010 -0.003 -0.051 0.004 -0.005 0.017 -0.005 0.001
-0.035 0.005 -0.003 -0.045 0.002 -0.005 0.010 -0.003
-0.008 0.003 -0.005 0.005 -0.049 0.001 -0.003 0.020
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1749.43130 1474.48584 162.15502 172.70247 -365.12218 -312.10195
Hartree 2203.77415 1989.52180 1085.92230 70.75104 -279.49882 -237.74142
E(xc) -215.61929 -216.14182 -216.67559 0.18962 0.00197 0.06699
Local -4500.94573 -4018.59323 -1837.91951 -230.46742 637.73458 545.39695
n-local -87.95855 -85.69759 -99.74708 4.99228 -2.63083 -4.21266
augment 13.33962 14.34766 16.87976 -0.61955 0.35146 0.93134
Kinetic 834.70495 858.59427 889.71494 -12.99715 5.77320 6.54703
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.3294098 17.4610613 1.2739892 4.5513104 -3.3906014 -1.1137234
in kB -0.3110106 2.3313097 0.1700964 0.6076672 -0.4526954 -0.1486985
external PRESSURE = 0.7301318 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.701E+02 -.109E+03 -.347E+02 0.686E+02 0.104E+03 0.420E+02 0.395E+01 0.161E+02 -.787E+01 0.203E-04 0.140E-04 -.360E-04
0.526E+02 0.105E+03 -.215E-01 -.507E+02 -.105E+03 0.431E+01 0.172E+01 0.376E+01 -.331E+00 -.459E-04 -.397E-04 -.338E-04
-.277E+02 -.673E+02 -.292E+02 0.268E+02 0.665E+02 0.275E+02 -.284E+01 -.209E+01 -.213E+01 0.405E-04 0.700E-04 0.343E-04
0.162E+03 0.138E+03 -.106E+03 -.172E+03 -.141E+03 0.110E+03 0.663E+01 0.154E+01 -.266E+01 -.623E-04 -.302E-04 0.182E-04
-.184E+03 -.110E+03 0.450E+02 0.191E+03 0.117E+03 -.462E+02 -.516E+01 -.457E+01 0.118E+01 -.471E-04 -.142E-04 -.202E-04
0.135E+03 -.199E+03 -.616E+01 -.139E+03 0.208E+03 0.756E+01 0.321E+01 -.539E+01 -.678E+00 -.159E-04 -.802E-05 0.343E-05
0.325E+02 0.222E+02 0.467E+02 -.380E+02 -.251E+02 -.554E+02 0.352E+01 0.199E+01 0.597E+01 -.894E-05 -.274E-05 -.435E-05
0.789E+01 -.498E+02 0.306E+02 -.866E+01 0.543E+02 -.338E+02 0.103E+01 -.419E+01 0.342E+01 -.737E-07 0.151E-04 -.652E-06
-.347E+02 -.106E+02 -.470E+02 0.408E+02 0.115E+02 0.550E+02 -.437E+01 -.615E+00 -.549E+01 0.136E-04 0.915E-05 0.113E-04
0.174E+02 0.706E+02 -.442E+02 -.173E+02 -.751E+02 0.467E+02 0.284E+00 0.466E+01 -.285E+01 -.654E-05 0.680E-05 -.929E-05
0.350E+02 -.219E+02 -.699E+02 -.363E+02 0.253E+02 0.732E+02 0.112E+01 -.390E+01 -.347E+01 -.148E-04 -.604E-06 -.433E-05
0.721E+02 0.273E+02 0.281E+02 -.754E+02 -.273E+02 -.311E+02 0.422E+01 -.102E+00 0.317E+01 0.119E-06 0.326E-05 0.935E-05
-.792E+02 0.810E+01 0.460E+01 0.833E+02 -.987E+01 -.456E+01 -.506E+01 0.134E+01 0.110E-01 0.152E-04 0.447E-06 -.726E-05
-.155E+02 -.432E+02 0.629E+02 0.149E+02 0.456E+02 -.671E+02 0.803E+00 -.261E+01 0.459E+01 -.917E-05 0.160E-04 -.317E-04
-.241E+02 -.589E+02 -.433E+02 0.240E+02 0.625E+02 0.470E+02 0.502E+00 -.356E+01 -.400E+01 -.705E-05 0.161E-04 0.669E-05
0.774E+02 -.221E+02 0.395E+01 -.820E+02 0.218E+02 -.428E+01 0.519E+01 -.297E+00 0.220E+00 -.642E-04 0.423E-05 -.208E-06
0.245E+01 -.517E+02 -.616E+02 -.138E+01 0.539E+02 0.662E+02 -.136E+01 -.187E+01 -.477E+01 0.627E-05 0.189E-04 0.504E-04
-.498E+01 -.659E+02 0.477E+02 0.660E+01 0.698E+02 -.515E+02 -.200E+01 -.335E+01 0.386E+01 0.210E-04 0.403E-04 -.515E-04
-.111E+03 0.256E+03 -.308E+01 0.134E+03 -.293E+03 -.436E+01 -.241E+02 0.270E+02 0.807E+01 0.528E-04 -.172E-03 -.678E-04
-.134E+03 0.108E+03 0.597E+02 0.135E+03 -.140E+03 -.636E+02 -.175E+01 0.301E+02 0.305E+01 0.336E-04 -.937E-04 -.650E-04
0.997E+02 -.832E+01 0.107E+03 -.104E+03 -.243E+02 -.118E+03 0.636E+01 0.285E+02 0.913E+01 0.804E-05 -.290E-03 -.652E-04
-----------------------------------------------------------------------------------------------
0.815E+01 -.824E+02 -.836E+01 -.426E-13 -.128E-12 -.568E-13 -.814E+01 0.824E+02 0.842E+01 -.706E-04 -.437E-03 -.264E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.37219 9.50044 10.53336 2.415450 11.702242 -0.528656
23.52170 9.88499 9.29815 3.690956 3.281868 3.953836
24.18732 11.01719 9.70952 -3.695464 -2.908748 -3.865785
4.73916 7.90873 11.35057 -3.105673 -0.639128 1.816564
8.83832 10.42850 9.70676 1.012373 2.329330 -0.049208
4.24946 11.34778 10.29376 -0.686589 3.787709 0.720443
23.02130 9.62012 8.46442 -1.963789 -0.901168 -2.753006
24.00032 11.86986 9.04279 0.264599 0.310021 0.165029
24.81234 11.10934 10.50559 1.699195 0.215820 2.491679
4.70814 6.95359 11.92016 0.344576 0.191933 -0.348546
4.52361 8.72991 12.08310 -0.131075 -0.522591 -0.117489
3.85634 7.91718 10.64959 0.894011 -0.083047 0.143265
9.91723 10.09845 9.70754 -0.983290 -0.429235 0.049830
8.66371 10.96785 8.74280 0.151671 -0.208864 0.320012
8.73789 11.17437 10.53130 0.316454 0.085995 -0.327080
3.12531 11.37075 10.23862 0.598366 -0.553785 -0.109244
4.52876 11.75050 11.29863 -0.290590 0.366937 -0.239228
4.63960 12.03576 9.52299 -0.378725 0.602111 0.071536
5.95402 8.15545 10.77913 -1.501830 -10.605773 0.632799
7.88566 9.46484 9.91404 -0.664116 -1.984658 -0.830316
4.84307 10.18047 10.12815 2.013489 -4.036968 -1.196435
-----------------------------------------------------------------------------------
total drift: 0.004556 -0.001772 0.060971
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -109.6735302113 eV
energy without entropy= -109.6793285584 energy(sigma->0) = -109.67546299
d Force =-0.1258316E+01[-0.544E+01, 0.292E+01] d Energy =-0.9371351E+00-0.321E+00
d Force =-0.1065795E+03[-0.101E+03,-0.112E+03] d Ewald =-0.1077424E+03 0.116E+01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: 0.937135 1 .order 1.258316 -2.919719 5.436350
(g-gl).g = 0.453E+01 g.g = 0.430E+01 gl.gl = 0.597E+01
g(Force) = 0.430E+01 g(Stress)= 0.000E+00 ortho =-0.226E+00
gamma = 0.75828
trial = 0.70708
opt step = 0.28636 (harmonic = 0.24706) maximal distance =0.05820017
next E = -111.223222 (d E = -0.61256)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 1) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1249618E+01 (-0.1545551E+02)
number of electron 54.0000041 magnetization 1.9999890
augmentation part 2.4465497 magnetization 0.0619441
free energy = -0.110923140425E+03 energy without entropy= -0.110928938331E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 2) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) :-0.3617901E+00 (-0.5712437E+00)
number of electron 54.0000043 magnetization 1.9999897
augmentation part 2.4501654 magnetization 0.0660678
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8541
0.8541
free energy = -0.111284930535E+03 energy without entropy= -0.111290728440E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 3) ---------------------------------------
eigenvalue-minimisations : 280
total energy-change (2. order) : 0.5930697E-01 (-0.2150726E-01)
number of electron 54.0000043 magnetization 1.9999910
augmentation part 2.4444697 magnetization 0.0682741
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2613
0.8297 1.6930
free energy = -0.111225623562E+03 energy without entropy= -0.111231421492E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 4) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) : 0.1640573E-01 (-0.2101199E-01)
number of electron 54.0000041 magnetization 1.9999916
augmentation part 2.4274084 magnetization 0.0733058
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2399
2.2026 0.7951 0.7219
free energy = -0.111209217835E+03 energy without entropy= -0.111215015983E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 5) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.7515768E-02 (-0.3358621E-02)
number of electron 54.0000041 magnetization 1.9999923
augmentation part 2.4310329 magnetization 0.0719372
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1994
2.3608 0.8972 0.8972 0.6423
free energy = -0.111216733603E+03 energy without entropy= -0.111222531819E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 6) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.2770226E-02 (-0.2588493E-02)
number of electron 54.0000042 magnetization 1.9999927
augmentation part 2.4360797 magnetization 0.0711194
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1734
2.5077 1.0115 1.0115 0.7187 0.6179
free energy = -0.111219503829E+03 energy without entropy= -0.111225302106E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 7) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.1310402E-02 (-0.2665917E-03)
number of electron 54.0000042 magnetization 1.9999933
augmentation part 2.4351015 magnetization 0.0713521
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1660
2.4677 1.0441 1.0441 1.0598 0.7841 0.5961
free energy = -0.111220814230E+03 energy without entropy= -0.111226612406E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 8) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1773047E-02 (-0.1900730E-03)
number of electron 54.0000042 magnetization 1.9999940
augmentation part 2.4344340 magnetization 0.0714907
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2172
2.5251 1.8457 0.9265 0.9265 1.0081 0.6809 0.6077
free energy = -0.111222587278E+03 energy without entropy= -0.111228385393E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 9) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1554935E-02 (-0.3141811E-04)
number of electron 54.0000042 magnetization 1.9999947
augmentation part 2.4345998 magnetization 0.0714774
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2058
2.6385 2.0387 0.9159 0.9159 0.9200 0.9200 0.6134 0.6842
free energy = -0.111224142213E+03 energy without entropy= -0.111229940334E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 10) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1211118E-02 (-0.3412722E-04)
number of electron 54.0000042 magnetization 1.9999954
augmentation part 2.4344794 magnetization 0.0714933
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2006
2.7066 2.0423 0.9400 0.9400 1.0805 1.0805 0.6095 0.7232 0.6825
free energy = -0.111225353331E+03 energy without entropy= -0.111231151465E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 11) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1139960E-02 (-0.1345974E-04)
number of electron 54.0000042 magnetization 1.9999965
augmentation part 2.4343928 magnetization 0.0715488
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2761
2.7252 2.0698 2.0698 0.9230 0.9230 1.0480 0.9169 0.8169 0.6161 0.6521
free energy = -0.111226493290E+03 energy without entropy= -0.111232291441E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 12) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1393438E-02 (-0.2108542E-04)
number of electron 54.0000042 magnetization 1.9999971
augmentation part 2.4343883 magnetization 0.0716273
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4218
4.2520 2.6393 1.8711 0.9385 0.9385 1.1769 0.9274 0.9274 0.6987 0.6120
0.6583
free energy = -0.111227886729E+03 energy without entropy= -0.111233684895E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 13) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.5021109E-03 (-0.9054300E-05)
number of electron 54.0000042 magnetization 1.9999975
augmentation part 2.4342553 magnetization 0.0716584
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4441
5.0781 2.5721 1.7226 1.3194 0.9456 0.9456 0.9910 0.9910 0.8303 0.6132
0.6550 0.6657
free energy = -0.111228388839E+03 energy without entropy= -0.111234187005E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 14) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.3201538E-03 (-0.1719009E-05)
number of electron 54.0000042 magnetization 1.9999980
augmentation part 2.4342037 magnetization 0.0716714
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4955
5.6264 2.5156 1.9598 1.4845 1.4845 0.9341 0.9341 0.8840 0.8840 0.7950
0.6139 0.6544 0.6711
free energy = -0.111228708993E+03 energy without entropy= -0.111234507158E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 15) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.3121261E-03 (-0.1463967E-05)
number of electron 54.0000042 magnetization 1.9999984
augmentation part 2.4342100 magnetization 0.0716765
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5387
5.9724 2.7332 2.3797 1.5395 1.5395 0.9362 0.9362 0.9551 0.9551 0.9516
0.7323 0.6117 0.6497 0.6497
free energy = -0.111229021119E+03 energy without entropy= -0.111234819286E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 16) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.1813640E-03 (-0.7865095E-06)
number of electron 54.0000042 magnetization 1.9999987
augmentation part 2.4342193 magnetization 0.0716734
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6110
6.8788 3.1535 2.5125 1.7909 1.2786 1.2786 0.9330 0.9330 0.9416 0.9416
0.9118 0.7141 0.6547 0.6122 0.6299
free energy = -0.111229202483E+03 energy without entropy= -0.111235000651E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 17) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1020787E-03 (-0.4815796E-06)
number of electron 54.0000042 magnetization 1.9999989
augmentation part 2.4342238 magnetization 0.0716732
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6498
7.3857 3.4765 2.5825 1.8003 1.4227 1.4227 0.9349 0.9349 1.0153 1.0153
0.9894 0.8257 0.7057 0.6423 0.6110 0.6317
free energy = -0.111229304562E+03 energy without entropy= -0.111235102729E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 18) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.7107922E-04 (-0.2191925E-06)
number of electron 54.0000042 magnetization 1.9999991
augmentation part 2.4342200 magnetization 0.0716735
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7030
7.7525 4.0744 2.6000 2.0795 1.7358 1.5143 0.9355 0.9355 0.9983 0.9983
0.9881 0.9881 0.7743 0.6954 0.6113 0.6349 0.6349
free energy = -0.111229375641E+03 energy without entropy= -0.111235173809E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 19) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.3966391E-04 (-0.1198208E-06)
number of electron 54.0000042 magnetization 1.9999993
augmentation part 2.4342207 magnetization 0.0716722
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7102
8.0433 4.3764 2.5961 2.2581 1.8337 0.9362 0.9362 1.1392 1.1392 1.1991
1.1991 0.8993 0.8993 0.7560 0.6883 0.6449 0.6144 0.6246
free energy = -0.111229415305E+03 energy without entropy= -0.111235213473E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 20) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1782264E-04 (-0.3825191E-07)
number of electron 54.0000042 magnetization 1.9999994
augmentation part 2.4342237 magnetization 0.0716721
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7573
8.3917 4.7853 2.5926 2.2872 1.8423 1.8423 1.6423 0.9368 0.9368 1.0319
1.0319 1.0461 0.8705 0.8705 0.7205 0.6780 0.6447 0.6133 0.6231
free energy = -0.111229433128E+03 energy without entropy= -0.111235231295E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 21) ---------------------------------------
eigenvalue-minimisations : 168
total energy-change (2. order) :-0.1568363E-04 (-0.2773737E-07)
number of electron 54.0000042 magnetization 1.9999995
augmentation part 2.4342234 magnetization 0.0716730
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7622
8.5658 5.1773 2.8412 2.5698 1.8511 1.8511 1.4333 0.9371 0.9371 1.0814
1.0814 1.0649 0.9001 0.9001 0.7694 0.7385 0.6607 0.6497 0.6127 0.6216
free energy = -0.111229448811E+03 energy without entropy= -0.111235246979E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 22) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.5295420E-05 (-0.9194840E-08)
number of electron 54.0000042 magnetization 1.9999995
augmentation part 2.4342234 magnetization 0.0716730
free energy = -0.111229454107E+03 energy without entropy= -0.111235252274E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.3069 2 -58.9829 3 -58.8961 4 -59.4328 5 -59.7784
6 -59.5699 7 -42.7756 8 -42.1625 9 -42.5434 10 -41.6382
11 -41.6703 12 -41.4340 13 -41.9934 14 -41.9294 15 -41.9520
16 -41.8783 17 -41.7529 18 -41.7932 19 -80.4869 20 -80.8052
21 -80.5402
E-fermi : -4.8242 XC(G=0): -0.2931 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.0044 1.00000
2 -25.4027 1.00000
3 -25.0246 1.00000
4 -19.0923 1.00000
5 -17.1517 1.00000
6 -16.5930 1.00000
7 -16.3937 1.00000
8 -14.0822 1.00000
9 -13.3313 1.00000
10 -12.1986 1.00000
11 -11.6697 1.00000
12 -11.2649 1.00000
13 -11.1726 1.00000
14 -11.1368 1.00000
15 -10.9145 1.00000
16 -10.7760 1.00000
17 -10.4589 1.00000
18 -10.4579 1.00000
19 -10.0176 1.00000
20 -8.2733 1.00000
21 -7.5381 1.00000
22 -7.4170 1.00000
23 -7.2372 1.00000
24 -7.1038 1.00000
25 -6.6273 1.00000
26 -6.5334 1.00000
27 -5.5909 1.00000
28 -4.9926 1.00000
29 -1.1258 -0.00000
30 -1.0980 -0.00000
31 -0.5028 -0.00000
32 -0.3307 -0.00000
33 -0.2390 -0.00000
34 -0.0853 -0.00000
35 0.1195 -0.00000
36 0.1443 -0.00000
37 0.1536 -0.00000
38 0.2342 -0.00000
39 0.2561 -0.00000
40 0.2812 -0.00000
41 0.3292 -0.00000
42 0.3543 -0.00000
43 0.3902 -0.00000
44 0.4402 -0.00000
45 0.4824 -0.00000
46 0.5032 0.00000
47 0.5474 0.00000
48 0.5579 0.00000
49 0.6142 0.00000
50 0.6351 0.00000
51 0.6584 0.00000
52 0.6661 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.8957 1.00000
2 -25.2568 1.00000
3 -24.9067 1.00000
4 -18.6998 1.00000
5 -17.1151 1.00000
6 -16.5484 1.00000
7 -16.3701 1.00000
8 -13.6501 1.00000
9 -13.1839 1.00000
10 -12.1163 1.00000
11 -11.5619 1.00000
12 -11.1658 1.00000
13 -11.0687 1.00000
14 -10.8922 1.00000
15 -10.8100 1.00000
16 -10.7337 1.00000
17 -10.4255 1.00000
18 -10.1297 1.00000
19 -9.9956 1.00000
20 -8.0082 1.00000
21 -7.4406 1.00000
22 -7.2809 1.00000
23 -7.0970 1.00000
24 -6.8819 1.00000
25 -6.5488 1.00000
26 -6.4720 1.00000
27 -3.4330 -0.00000
28 -3.0911 -0.00000
29 -0.7928 -0.00000
30 -0.6774 -0.00000
31 -0.4056 -0.00000
32 -0.2125 -0.00000
33 -0.1717 -0.00000
34 -0.0119 -0.00000
35 0.1600 -0.00000
36 0.2056 -0.00000
37 0.2367 -0.00000
38 0.2837 -0.00000
39 0.3221 -0.00000
40 0.3494 -0.00000
41 0.3816 -0.00000
42 0.4107 -0.00000
43 0.4505 -0.00000
44 0.4819 -0.00000
45 0.5163 0.00000
46 0.5244 0.00000
47 0.5587 0.00000
48 0.5831 0.00000
49 0.6499 0.00000
50 0.6606 0.00000
51 0.6806 0.00000
52 0.7096 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.720 27.520 0.010 -0.001 0.005 0.018 -0.003 0.008
27.520 38.411 0.013 -0.002 0.006 0.024 -0.004 0.012
0.010 0.013 4.374 0.001 0.002 8.161 0.002 0.004
-0.001 -0.002 0.001 4.375 0.000 0.002 8.162 0.000
0.005 0.006 0.002 0.000 4.366 0.004 0.000 8.146
0.018 0.024 8.161 0.002 0.004 15.236 0.004 0.008
-0.003 -0.004 0.002 8.162 0.000 0.004 15.237 0.000
0.008 0.012 0.004 0.000 8.146 0.008 0.000 15.208
pseudopotential strength for first ion, spin component: 2
19.651 27.425 -0.005 -0.019 0.000 -0.009 -0.035 0.000
27.425 38.280 -0.007 -0.026 0.000 -0.013 -0.049 0.000
-0.005 -0.007 4.344 -0.005 -0.000 8.104 -0.009 -0.001
-0.019 -0.026 -0.005 4.340 -0.002 -0.009 8.098 -0.004
0.000 0.000 -0.000 -0.002 4.346 -0.001 -0.004 8.108
-0.009 -0.013 8.104 -0.009 -0.001 15.131 -0.016 -0.001
-0.035 -0.049 -0.009 8.098 -0.004 -0.016 15.119 -0.007
0.000 0.000 -0.001 -0.004 8.108 -0.001 -0.007 15.137
total augmentation occupancy for first ion, spin component: 1
9.631 -5.003 -3.230 -1.335 -0.636 1.220 0.450 0.242
-5.003 2.963 2.084 0.963 0.409 -0.715 -0.273 -0.140
-3.230 2.084 5.204 -0.274 0.202 -1.636 0.133 -0.057
-1.335 0.963 -0.274 2.294 -0.498 0.138 -0.565 0.196
-0.636 0.409 0.202 -0.498 5.568 -0.057 0.195 -1.818
1.220 -0.715 -1.636 0.138 -0.057 0.558 -0.047 0.024
0.450 -0.273 0.133 -0.565 0.195 -0.047 0.158 -0.072
0.242 -0.140 -0.057 0.196 -1.818 0.024 -0.072 0.619
total augmentation occupancy for first ion, spin component: 2
0.581 -0.387 -0.030 -0.016 -0.003 -0.010 -0.017 -0.005
-0.387 0.364 0.217 0.227 0.057 -0.014 -0.014 -0.002
-0.030 0.217 0.365 0.269 0.075 -0.056 -0.017 -0.003
-0.016 0.227 0.269 0.374 0.067 -0.014 -0.049 -0.000
-0.003 0.057 0.075 0.067 0.128 -0.004 -0.002 -0.052
-0.010 -0.014 -0.056 -0.014 -0.004 0.014 -0.002 -0.001
-0.017 -0.014 -0.017 -0.049 -0.002 -0.002 0.009 -0.002
-0.005 -0.002 -0.003 -0.000 -0.052 -0.001 -0.002 0.020
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1705.54224 1458.26197 159.45265 164.14146 -316.31208 -293.11788
Hartree 2182.25429 1979.61281 1070.03111 68.80868 -263.19171 -234.58726
E(xc) -214.30375 -214.40460 -215.28238 0.33437 -0.05462 0.05931
Local -4440.33486 -3992.31892 -1818.24449 -219.98278 577.60414 524.67715
n-local -86.14123 -87.60546 -96.76162 2.35848 -0.49507 -3.13013
augment 12.82230 13.67088 16.25541 -0.55785 -0.01613 0.86644
Kinetic 832.58405 848.04875 880.74642 -13.13501 1.50930 4.97610
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -6.6328153 6.2095785 -2.8587567 1.9673455 -0.9561703 -0.2562566
in kB -0.8855789 0.8290705 -0.3816863 0.2626697 -0.1276629 -0.0342140
external PRESSURE = -0.1460649 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.697E+02 -.114E+03 -.702E+02 0.684E+02 0.110E+03 0.731E+02 0.113E+01 0.504E+01 -.361E+01 0.102E-04 0.108E-03 -.153E-04
0.628E+02 0.119E+03 -.846E+00 -.638E+02 -.122E+03 0.265E+01 0.117E+01 0.293E+01 -.209E+01 0.253E-04 0.518E-05 -.510E-05
-.363E+02 -.794E+02 -.274E+02 0.376E+02 0.808E+02 0.269E+02 -.145E+01 -.236E+00 -.134E+00 0.121E-04 -.163E-04 -.638E-05
0.149E+03 0.133E+03 -.107E+03 -.156E+03 -.134E+03 0.110E+03 0.592E+01 0.135E+01 -.236E+01 -.113E-03 -.913E-05 0.225E-04
-.173E+03 -.110E+03 0.413E+02 0.178E+03 0.115E+03 -.423E+02 -.465E+01 -.428E+01 0.118E+01 -.264E-06 -.282E-04 0.171E-05
0.120E+03 -.190E+03 -.399E+01 -.122E+03 0.197E+03 0.486E+01 0.273E+01 -.519E+01 -.512E+00 -.257E-05 -.721E-04 -.315E-04
0.299E+02 0.205E+02 0.460E+02 -.331E+02 -.223E+02 -.511E+02 0.268E+01 0.144E+01 0.507E+01 0.870E-05 0.260E-05 0.834E-06
0.701E+01 -.498E+02 0.284E+02 -.754E+01 0.533E+02 -.308E+02 0.830E+00 -.403E+01 0.289E+01 0.389E-05 -.684E-05 -.158E-05
-.333E+02 -.118E+02 -.448E+02 0.372E+02 0.125E+02 0.500E+02 -.367E+01 -.670E+00 -.461E+01 -.257E-05 -.489E-05 -.632E-05
0.166E+02 0.704E+02 -.445E+02 -.165E+02 -.752E+02 0.472E+02 0.209E+00 0.478E+01 -.288E+01 -.933E-05 -.378E-04 0.276E-04
0.325E+02 -.222E+02 -.702E+02 -.337E+02 0.258E+02 0.737E+02 0.986E+00 -.403E+01 -.350E+01 -.147E-04 0.390E-04 0.303E-04
0.718E+02 0.280E+02 0.281E+02 -.755E+02 -.280E+02 -.313E+02 0.422E+01 -.933E-01 0.337E+01 -.486E-04 0.567E-05 -.334E-04
-.798E+02 0.765E+01 0.443E+01 0.846E+02 -.950E+01 -.439E+01 -.528E+01 0.147E+01 0.155E-02 -.762E-05 -.145E-05 -.114E-06
-.141E+02 -.434E+02 0.627E+02 0.133E+02 0.459E+02 -.674E+02 0.926E+00 -.263E+01 0.473E+01 0.422E-05 -.558E-05 0.139E-04
-.226E+02 -.583E+02 -.435E+02 0.223E+02 0.620E+02 0.473E+02 0.587E+00 -.357E+01 -.407E+01 -.854E-06 -.768E-05 -.685E-05
0.774E+02 -.230E+02 0.405E+01 -.825E+02 0.229E+02 -.439E+01 0.544E+01 -.282E+00 0.254E+00 0.400E-04 -.832E-05 -.402E-05
0.117E+01 -.511E+02 -.610E+02 0.289E-01 0.533E+02 0.657E+02 -.143E+01 -.189E+01 -.486E+01 -.900E-05 -.154E-04 -.380E-04
-.625E+01 -.646E+02 0.474E+02 0.807E+01 0.683E+02 -.513E+02 -.206E+01 -.337E+01 0.390E+01 -.171E-04 -.270E-04 0.272E-04
-.109E+03 0.244E+03 0.127E+02 0.132E+03 -.273E+03 -.275E+02 -.237E+02 0.259E+02 0.154E+02 0.235E-03 0.355E-04 -.131E-03
-.136E+03 0.120E+03 0.634E+02 0.136E+03 -.156E+03 -.695E+02 -.154E+01 0.356E+02 0.598E+01 0.469E-04 0.338E-04 0.123E-04
0.118E+03 -.546E+01 0.111E+03 -.126E+03 -.279E+02 -.122E+03 0.104E+02 0.328E+02 0.105E+02 -.178E-03 0.264E-03 -.540E-04
-----------------------------------------------------------------------------------------------
0.659E+01 -.810E+02 -.246E+02 -.284E-13 0.355E-13 0.426E-13 -.659E+01 0.810E+02 0.246E+02 -.170E-04 0.253E-03 -.198E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.40601 9.65491 10.60624 -0.178897 0.904945 -0.646354
23.53113 9.89165 9.35625 0.219127 -0.441225 -0.291336
24.16486 10.97895 9.67674 -0.187560 1.240547 -0.590379
4.71753 7.91262 11.35698 -1.141980 -0.114636 0.665209
8.85450 10.43614 9.70377 0.193401 1.168215 0.117273
4.23895 11.35108 10.29758 0.001131 1.762418 0.365310
23.02876 9.63392 8.43762 -0.553242 -0.344945 -0.127853
23.99294 11.89060 9.03234 0.295888 -0.526739 0.447242
24.82528 11.10637 10.51754 0.223105 0.066588 0.549329
4.69705 6.96400 11.91939 0.358326 -0.037223 -0.167583
4.53336 8.73875 12.07866 -0.221739 -0.429748 -0.002987
3.85164 7.91801 10.65107 0.559247 -0.057159 0.126179
9.91747 10.10965 9.70629 -0.535096 -0.377916 0.040678
8.66192 10.96520 8.74903 0.111916 -0.092749 0.102090
8.72976 11.16691 10.53096 0.284733 0.094470 -0.229313
3.12966 11.38000 10.24104 0.295120 -0.426101 -0.090316
4.53351 11.74233 11.29554 -0.233088 0.261657 -0.177285
4.64317 12.02694 9.52685 -0.239012 0.373169 0.010715
5.96171 8.13133 10.71878 0.042732 -2.451201 0.546832
7.92274 9.39175 9.89301 -0.863292 -0.049177 -0.126640
4.78346 10.09496 10.12531 1.569181 -0.523189 -0.520808
-----------------------------------------------------------------------------------
total drift: -0.000436 0.009464 0.028042
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.2294541068 eV
energy without entropy= -111.2352522739 energy(sigma->0) = -111.23138683
d Force = 0.1618726E+01[ 0.275E-02, 0.323E+01] d Energy = 0.1555924E+01 0.628E-01
d Force = 0.6256831E+02[ 0.650E+02, 0.601E+02] d Ewald = 0.6281535E+02-0.247E+00
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 1) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.5969604E-01 (-0.8307855E+01)
number of electron 54.0000021 magnetization 1.9999996
augmentation part 2.4250784 magnetization 0.0701022
free energy = -0.111289144850E+03 energy without entropy= -0.111294942755E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 2) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.1909864E+00 (-0.2490671E+00)
number of electron 54.0000022 magnetization 1.9999996
augmentation part 2.4214964 magnetization 0.0684451
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8678
0.8678
free energy = -0.111480131254E+03 energy without entropy= -0.111485929159E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 3) ---------------------------------------
eigenvalue-minimisations : 296
total energy-change (2. order) : 0.1400377E-01 (-0.6559032E-02)
number of electron 54.0000022 magnetization 1.9999996
augmentation part 2.4212678 magnetization 0.0688554
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1349
1.1349 1.1349
free energy = -0.111466127482E+03 energy without entropy= -0.111471925387E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 4) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.5566716E-02 (-0.3034667E-02)
number of electron 54.0000021 magnetization 1.9999997
augmentation part 2.4191256 magnetization 0.0685316
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2417
1.9688 1.0629 0.6934
free energy = -0.111460560766E+03 energy without entropy= -0.111466358671E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 5) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.3987628E-02 (-0.7969830E-03)
number of electron 54.0000021 magnetization 1.9999997
augmentation part 2.4196451 magnetization 0.0685609
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2048
2.1476 1.0165 1.0165 0.6388
free energy = -0.111464548394E+03 energy without entropy= -0.111470346299E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 6) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1370100E-02 (-0.6671846E-04)
number of electron 54.0000021 magnetization 1.9999997
augmentation part 2.4197121 magnetization 0.0685185
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2448
2.3371 1.2637 1.2637 0.7213 0.6383
free energy = -0.111465918494E+03 energy without entropy= -0.111471716399E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 7) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1099218E-02 (-0.2051990E-04)
number of electron 54.0000021 magnetization 1.9999997
augmentation part 2.4197560 magnetization 0.0685278
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2403
2.4501 1.4049 1.4049 0.7869 0.7869 0.6082
free energy = -0.111467017711E+03 energy without entropy= -0.111472815617E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 8) ---------------------------------------
eigenvalue-minimisations : 268
total energy-change (2. order) :-0.7930776E-03 (-0.8837327E-05)
number of electron 54.0000021 magnetization 1.9999998
augmentation part 2.4197113 magnetization 0.0685451
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2547
2.5463 1.6888 1.2997 0.9712 0.9712 0.6943 0.6117
free energy = -0.111467810789E+03 energy without entropy= -0.111473608694E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 9) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.7436794E-03 (-0.5022584E-05)
number of electron 54.0000021 magnetization 1.9999998
augmentation part 2.4196932 magnetization 0.0685505
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2613
2.6144 1.9028 1.2175 1.2175 0.9182 0.9182 0.6880 0.6138
free energy = -0.111468554468E+03 energy without entropy= -0.111474352374E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 10) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.7142573E-03 (-0.4755532E-05)
number of electron 54.0000021 magnetization 1.9999998
augmentation part 2.4196384 magnetization 0.0685657
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3561
2.8264 2.5186 1.4377 1.4377 0.9678 0.9678 0.7634 0.6151 0.6702
free energy = -0.111469268726E+03 energy without entropy= -0.111475066631E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 11) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.6779102E-03 (-0.5153777E-05)
number of electron 54.0000021 magnetization 1.9999998
augmentation part 2.4195937 magnetization 0.0685707
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4256
3.6954 2.6004 1.5179 1.5179 0.9921 0.9921 0.8875 0.7850 0.6193 0.6487
free energy = -0.111469946636E+03 energy without entropy= -0.111475744541E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 12) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.4160467E-03 (-0.3783223E-05)
number of electron 54.0000021 magnetization 1.9999999
augmentation part 2.4195669 magnetization 0.0685696
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5316
5.0544 2.5923 1.5865 1.5865 1.1260 1.1260 0.9057 0.9057 0.7081 0.6199
0.6366
free energy = -0.111470362683E+03 energy without entropy= -0.111476160588E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 13) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.2097952E-03 (-0.1157864E-05)
number of electron 54.0000021 magnetization 1.9999999
augmentation part 2.4195677 magnetization 0.0685679
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5286
5.4442 2.5880 1.7262 1.7262 1.1361 1.1361 0.9263 0.9263 0.7793 0.6984
0.6171 0.6387
free energy = -0.111470572478E+03 energy without entropy= -0.111476370383E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 14) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.1165523E-03 (-0.3840146E-06)
number of electron 54.0000021 magnetization 1.9999999
augmentation part 2.4195625 magnetization 0.0685683
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5700
5.7755 2.5959 2.0360 1.9342 1.0607 1.0607 1.1465 1.1465 0.9808 0.7653
0.6597 0.6142 0.6335
free energy = -0.111470689030E+03 energy without entropy= -0.111476486936E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 15) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.1268658E-03 (-0.6538780E-06)
number of electron 54.0000021 magnetization 1.9999999
augmentation part 2.4195610 magnetization 0.0685685
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6501
6.5929 3.0591 2.4866 1.6503 1.6503 1.0951 1.0951 0.9989 0.9989 0.8178
0.7688 0.6447 0.6125 0.6298
free energy = -0.111470815896E+03 energy without entropy= -0.111476613801E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 16) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.5081064E-04 (-0.2458270E-06)
number of electron 54.0000021 magnetization 1.9999999
augmentation part 2.4195607 magnetization 0.0685681
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6582
7.0953 3.2631 2.4887 1.7031 1.7031 1.0805 1.0805 1.0953 1.0953 0.8346
0.8346 0.7110 0.6438 0.6133 0.6308
free energy = -0.111470866707E+03 energy without entropy= -0.111476664612E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 17) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.2151816E-04 (-0.7926808E-07)
number of electron 54.0000021 magnetization 1.9999999
augmentation part 2.4195589 magnetization 0.0685676
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6800
7.4398 3.4492 2.5135 1.7268 1.7268 1.2211 1.2211 1.1461 1.1461 0.9593
0.9593 0.7839 0.7066 0.6119 0.6339 0.6339
free energy = -0.111470888225E+03 energy without entropy= -0.111476686130E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 18) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.3129909E-04 (-0.9211480E-07)
number of electron 54.0000021 magnetization 1.9999999
augmentation part 2.4195552 magnetization 0.0685672
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7310
7.8948 4.0305 2.5994 2.1524 1.6203 1.6203 1.1399 1.1399 1.1348 0.9244
0.9244 0.9005 0.7888 0.6808 0.6129 0.6362 0.6273
free energy = -0.111470919524E+03 energy without entropy= -0.111476717429E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 19) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1212779E-04 (-0.3693710E-07)
number of electron 54.0000021 magnetization 1.9999999
augmentation part 2.4195548 magnetization 0.0685670
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7277
8.1356 4.3228 2.6477 2.2549 1.6418 1.6418 1.1715 1.1715 0.9375 0.9375
1.0599 0.9962 0.8578 0.7742 0.6728 0.6127 0.6310 0.6310
free energy = -0.111470931652E+03 energy without entropy= -0.111476729557E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 20) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.6389274E-05 (-0.1389260E-07)
number of electron 54.0000021 magnetization 1.9999999
augmentation part 2.4195548 magnetization 0.0685670
free energy = -0.111470938041E+03 energy without entropy= -0.111476735946E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.0924 2 -59.0911 3 -58.9134 4 -59.1542 5 -59.7952
6 -59.7430 7 -42.8847 8 -42.7392 9 -42.3479 10 -41.5604
11 -41.7455 12 -41.5261 13 -42.0762 14 -42.1559 15 -42.2842
16 -42.1475 17 -42.2916 18 -42.2474 19 -80.0503 20 -80.7234
21 -80.5868
E-fermi : -4.4725 XC(G=0): -0.2919 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.6145 1.00000
2 -25.1222 1.00000
3 -24.5489 1.00000
4 -18.8909 1.00000
5 -17.2457 1.00000
6 -16.9794 1.00000
7 -16.3029 1.00000
8 -14.2270 1.00000
9 -13.1520 1.00000
10 -12.0312 1.00000
11 -11.5328 1.00000
12 -11.3242 1.00000
13 -11.2508 1.00000
14 -11.0517 1.00000
15 -10.9595 1.00000
16 -10.7306 1.00000
17 -10.3219 1.00000
18 -10.2690 1.00000
19 -9.9835 1.00000
20 -8.4032 1.00000
21 -7.6283 1.00000
22 -7.5660 1.00000
23 -7.1362 1.00000
24 -6.9276 1.00000
25 -6.8390 1.00000
26 -6.3813 1.00000
27 -5.7896 1.00000
28 -4.6409 1.00000
29 -1.3498 -0.00000
30 -0.8906 -0.00000
31 -0.4942 -0.00000
32 -0.3133 -0.00000
33 -0.2213 -0.00000
34 -0.0881 -0.00000
35 0.1173 -0.00000
36 0.1451 -0.00000
37 0.1687 -0.00000
38 0.2563 -0.00000
39 0.2592 -0.00000
40 0.2929 -0.00000
41 0.3325 -0.00000
42 0.3536 -0.00000
43 0.3875 -0.00000
44 0.4343 -0.00000
45 0.4807 -0.00000
46 0.5066 -0.00000
47 0.5475 -0.00000
48 0.5579 -0.00000
49 0.6122 -0.00000
50 0.6357 -0.00000
51 0.6585 -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 -25.4918 1.00000
2 -24.9824 1.00000
3 -24.4510 1.00000
4 -18.5051 1.00000
5 -17.2088 1.00000
6 -16.9463 1.00000
7 -16.2828 1.00000
8 -13.7524 1.00000
9 -13.0021 1.00000
10 -11.9509 1.00000
11 -11.4477 1.00000
12 -11.1769 1.00000
13 -10.9976 1.00000
14 -10.9817 1.00000
15 -10.9414 1.00000
16 -10.6848 1.00000
17 -10.2442 1.00000
18 -10.0664 1.00000
19 -9.9628 1.00000
20 -8.1134 1.00000
21 -7.4891 1.00000
22 -7.4215 1.00000
23 -7.0691 1.00000
24 -6.7771 1.00000
25 -6.7023 1.00000
26 -6.3007 1.00000
27 -3.1406 -0.00000
28 -3.0457 -0.00000
29 -1.0303 -0.00000
30 -0.5475 -0.00000
31 -0.3702 -0.00000
32 -0.2072 -0.00000
33 -0.1595 -0.00000
34 0.0051 -0.00000
35 0.1574 -0.00000
36 0.1971 -0.00000
37 0.2518 -0.00000
38 0.2875 -0.00000
39 0.3415 -0.00000
40 0.3619 -0.00000
41 0.3731 -0.00000
42 0.4142 -0.00000
43 0.4569 -0.00000
44 0.4830 -0.00000
45 0.5163 -0.00000
46 0.5278 -0.00000
47 0.5602 -0.00000
48 0.5809 -0.00000
49 0.6477 -0.00000
50 0.6590 -0.00000
51 0.6828 -0.00000
52 0.7131 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.693 27.483 0.011 -0.004 0.004 0.019 -0.008 0.007
27.483 38.359 0.015 -0.006 0.005 0.027 -0.012 0.010
0.011 0.015 4.368 0.001 0.001 8.149 0.002 0.002
-0.004 -0.006 0.001 4.371 0.000 0.002 8.154 0.000
0.004 0.005 0.001 0.000 4.364 0.002 0.000 8.141
0.019 0.027 8.149 0.002 0.002 15.212 0.004 0.004
-0.008 -0.012 0.002 8.154 0.000 0.004 15.222 0.001
0.007 0.010 0.002 0.000 8.141 0.004 0.001 15.199
pseudopotential strength for first ion, spin component: 2
19.626 27.390 -0.004 -0.022 -0.001 -0.007 -0.042 -0.001
27.390 38.230 -0.005 -0.031 -0.001 -0.010 -0.058 -0.002
-0.004 -0.005 4.338 -0.005 -0.002 8.093 -0.008 -0.003
-0.022 -0.031 -0.005 4.336 -0.002 -0.008 8.090 -0.004
-0.001 -0.001 -0.002 -0.002 4.344 -0.003 -0.004 8.105
-0.007 -0.010 8.093 -0.008 -0.003 15.109 -0.016 -0.006
-0.042 -0.058 -0.008 8.090 -0.004 -0.016 15.105 -0.007
-0.001 -0.002 -0.003 -0.004 8.105 -0.006 -0.007 15.131
total augmentation occupancy for first ion, spin component: 1
9.829 -5.111 -2.255 -1.617 -0.602 0.843 0.555 0.226
-5.111 3.003 1.487 1.129 0.392 -0.496 -0.334 -0.132
-2.255 1.487 4.570 -0.353 -0.276 -1.400 0.159 0.122
-1.617 1.129 -0.353 2.434 -0.464 0.165 -0.610 0.183
-0.602 0.392 -0.276 -0.464 6.349 0.122 0.181 -2.112
0.843 -0.496 -1.400 0.165 0.122 0.466 -0.056 -0.044
0.555 -0.334 0.159 -0.610 0.181 -0.056 0.174 -0.067
0.226 -0.132 0.122 0.183 -2.112 -0.044 -0.067 0.731
total augmentation occupancy for first ion, spin component: 2
0.601 -0.405 -0.014 -0.024 -0.007 -0.018 -0.016 -0.005
-0.405 0.374 0.191 0.231 0.060 -0.006 -0.013 -0.003
-0.014 0.191 0.332 0.257 0.066 -0.052 -0.016 -0.000
-0.024 0.231 0.257 0.389 0.072 -0.013 -0.049 -0.001
-0.007 0.060 0.066 0.072 0.144 -0.000 -0.002 -0.058
-0.018 -0.006 -0.052 -0.013 -0.000 0.013 -0.001 -0.002
-0.016 -0.013 -0.016 -0.049 -0.002 -0.001 0.009 -0.002
-0.005 -0.003 -0.000 -0.001 -0.058 -0.002 -0.002 0.023
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1694.36288 1435.77849 168.42002 146.21085 -323.44267 -293.29451
Hartree 2162.99122 1982.21553 1065.11050 71.41991 -265.97656 -238.07426
E(xc) -214.33935 -214.37152 -215.22068 0.33295 -0.03650 0.07350
Local -4409.27390 -3977.08393 -1818.51568 -209.08253 586.49450 529.09125
n-local -85.12084 -88.81359 -97.41317 1.20828 -0.45087 -3.35377
augment 12.77374 13.80106 16.25103 -0.36087 -0.00099 0.89009
Kinetic 832.03061 847.62822 880.53486 -9.86418 1.19890 4.62158
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -5.6314969 0.0983985 0.1110219 -0.1355903 -2.2141861 -0.0461153
in kB -0.7518881 0.0131377 0.0148231 -0.0181033 -0.2956266 -0.0061571
external PRESSURE = -0.2413091 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.659E+02 -.974E+02 -.681E+02 0.650E+02 0.949E+02 0.711E+02 0.664E+00 0.158E+01 -.259E+01 -.382E-05 -.598E-04 -.237E-04
0.546E+02 0.114E+03 -.290E+01 -.543E+02 -.116E+03 0.515E+01 0.121E+01 0.340E+01 -.156E+01 0.391E-04 0.730E-05 -.507E-05
-.312E+02 -.726E+02 -.285E+02 0.320E+02 0.719E+02 0.287E+02 -.137E+01 -.215E+01 0.242E+00 0.433E-04 -.601E-04 -.788E-05
0.153E+03 0.122E+03 -.107E+03 -.158E+03 -.124E+03 0.109E+03 0.608E+01 0.843E+00 -.229E+01 0.925E-04 0.469E-04 -.742E-04
-.168E+03 -.105E+03 0.386E+02 0.173E+03 0.110E+03 -.397E+02 -.472E+01 -.498E+01 0.887E+00 -.103E-04 -.376E-04 -.129E-04
0.115E+03 -.177E+03 -.499E+01 -.117E+03 0.182E+03 0.559E+01 0.281E+01 -.618E+01 -.980E+00 0.344E-05 -.231E-04 0.157E-04
0.309E+02 0.204E+02 0.451E+02 -.344E+02 -.223E+02 -.506E+02 0.291E+01 0.147E+01 0.509E+01 0.851E-05 0.271E-05 0.528E-05
0.733E+01 -.519E+02 0.305E+02 -.836E+01 0.579E+02 -.348E+02 0.987E+00 -.485E+01 0.361E+01 0.117E-04 -.175E-05 -.589E-05
-.323E+02 -.975E+01 -.446E+02 0.355E+02 0.102E+02 0.490E+02 -.345E+01 -.375E+00 -.445E+01 0.181E-04 -.383E-05 0.222E-06
0.156E+02 0.717E+02 -.448E+02 -.156E+02 -.770E+02 0.478E+02 -.142E+00 0.502E+01 -.285E+01 0.935E-05 0.158E-04 -.123E-04
0.323E+02 -.240E+02 -.699E+02 -.336E+02 0.284E+02 0.741E+02 0.919E+00 -.431E+01 -.370E+01 0.757E-05 0.582E-05 -.148E-04
0.721E+02 0.270E+02 0.304E+02 -.766E+02 -.269E+02 -.345E+02 0.435E+01 -.999E-01 0.382E+01 0.105E-04 0.103E-04 -.606E-05
-.794E+02 0.100E+02 0.449E+01 0.842E+02 -.121E+02 -.445E+01 -.525E+01 0.177E+01 0.163E-01 -.148E-04 -.407E-05 -.204E-05
-.143E+02 -.423E+02 0.639E+02 0.134E+02 0.451E+02 -.691E+02 0.987E+00 -.257E+01 0.504E+01 -.367E-05 -.117E-04 0.508E-05
-.229E+02 -.584E+02 -.447E+02 0.224E+02 0.628E+02 0.496E+02 0.621E+00 -.380E+01 -.448E+01 -.491E-05 -.135E-04 -.854E-05
0.774E+02 -.197E+02 0.459E+01 -.827E+02 0.193E+02 -.499E+01 0.555E+01 0.901E-01 0.339E+00 -.255E-04 -.393E-05 0.291E-05
0.139E+01 -.497E+02 -.624E+02 0.233E+00 0.521E+02 0.684E+02 -.157E+01 -.188E+01 -.542E+01 0.905E-05 0.506E-05 0.272E-04
-.585E+01 -.637E+02 0.487E+02 0.800E+01 0.678E+02 -.532E+02 -.218E+01 -.340E+01 0.432E+01 0.146E-04 0.171E-04 -.193E-04
-.112E+03 0.243E+03 0.772E+01 0.137E+03 -.270E+03 -.205E+02 -.247E+02 0.268E+02 0.130E+02 0.695E-04 0.107E-03 -.106E-03
-.142E+03 0.113E+03 0.659E+02 0.146E+03 -.147E+03 -.727E+02 -.377E+01 0.340E+02 0.619E+01 -.743E-04 -.163E-04 -.624E-05
0.121E+03 -.195E+02 0.113E+03 -.135E+03 -.743E+01 -.124E+03 0.132E+02 0.282E+02 0.109E+02 0.915E-04 -.194E-03 0.306E-05
-----------------------------------------------------------------------------------------------
0.693E+01 -.686E+02 -.252E+02 -.284E-13 -.249E-13 0.426E-13 -.692E+01 0.686E+02 0.252E+02 0.291E-03 -.212E-03 -.246E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.39399 9.65174 10.57249 -0.301115 -0.896188 0.452309
23.53586 9.87708 9.33607 1.491636 1.933016 0.693326
24.16364 11.02375 9.66544 -0.654105 -2.799649 0.436195
4.68747 7.90841 11.37571 0.205129 -0.557113 0.250775
8.85713 10.46974 9.70788 -0.277623 -0.493261 -0.137233
4.24105 11.40339 10.30781 0.353941 -0.812997 -0.385029
23.01067 9.62084 8.43905 -0.629726 -0.405006 -0.422711
24.00328 11.87069 9.04784 -0.042210 1.180578 -0.700308
24.82944 11.10895 10.53170 -0.173473 0.087285 -0.012778
4.71000 6.96084 11.91451 -0.084594 -0.302572 0.168469
4.52478 8.72410 12.07944 -0.316023 0.080731 0.422947
3.86937 7.91613 10.65457 -0.162829 -0.078787 -0.256134
9.90134 10.09609 9.70776 -0.473248 -0.288547 0.057439
8.66564 10.96294 8.75088 0.048788 0.182909 -0.174928
8.73992 11.17122 10.52414 0.135684 0.608792 0.348939
3.13767 11.36537 10.23785 0.278687 -0.355662 -0.068776
4.52557 11.75180 11.29082 0.059282 0.524639 0.514035
4.63528 12.03989 9.52641 -0.035929 0.725228 -0.248535
5.96148 8.06241 10.74708 0.380201 -0.105715 0.249974
7.88951 9.40464 9.89334 0.350143 0.514218 -0.596985
4.84234 10.09605 10.11022 -0.152617 1.258103 -0.590991
-----------------------------------------------------------------------------------
total drift: 0.007677 0.005534 0.024755
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.4709380409 eV
energy without entropy= -111.4767359463 energy(sigma->0) = -111.47287068
d Force = 0.2424728E+00[-0.216E+00, 0.701E+00] d Energy = 0.2414839E+00 0.989E-03
d Force = 0.2468308E+02[ 0.236E+02, 0.257E+02] d Ewald = 0.2469536E+02-0.123E-01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.241484 1 .order -0.242473 -0.700664 0.215718
(g-gl).g = 0.571E+00 g.g = 0.113E+01 gl.gl = 0.430E+01
g(Force) = 0.113E+01 g(Stress)= 0.000E+00 ortho =-0.653E-02
gamma = 0.13276
trial = 0.62294
opt step = 0.47630 (harmonic = 0.47630) maximal distance =0.04501473
next E = -111.497317 (d E = -0.26786)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 1) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1613095E-01 (-0.4620152E+00)
number of electron 54.0000048 magnetization 1.9999999
augmentation part 2.4211074 magnetization 0.0687716
free energy = -0.111487062603E+03 energy without entropy= -0.111492860508E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.9188533E-02 (-0.1277613E-01)
number of electron 54.0000048 magnetization 2.0000000
augmentation part 2.4251609 magnetization 0.0689974
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8788
0.8788
free energy = -0.111496251136E+03 energy without entropy= -0.111502049042E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 3) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) : 0.6864476E-03 (-0.3662088E-03)
number of electron 54.0000048 magnetization 2.0000000
augmentation part 2.4230424 magnetization 0.0691333
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1620
0.9829 1.3410
free energy = -0.111495564689E+03 energy without entropy= -0.111501362594E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 4) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) : 0.3107373E-04 (-0.1762200E-03)
number of electron 54.0000048 magnetization 2.0000000
augmentation part 2.4224680 magnetization 0.0692964
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2223
1.9576 1.0100 0.6995
free energy = -0.111495533615E+03 energy without entropy= -0.111501331520E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 5) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.2666270E-03 (-0.4149599E-04)
number of electron 54.0000048 magnetization 2.0000000
augmentation part 2.4226387 magnetization 0.0692293
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2018
2.1751 0.9913 0.9913 0.6496
free energy = -0.111495800242E+03 energy without entropy= -0.111501598147E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 6) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1021738E-03 (-0.3707596E-05)
number of electron 54.0000048 magnetization 2.0000000
augmentation part 2.4227056 magnetization 0.0692259
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2090
2.3324 1.1700 1.1700 0.7348 0.6378
free energy = -0.111495902416E+03 energy without entropy= -0.111501700321E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 7) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.9475754E-04 (-0.7428807E-06)
number of electron 54.0000048 magnetization 2.0000000
augmentation part 2.4226729 magnetization 0.0692262
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2351
2.4296 1.3880 1.3880 0.8155 0.7807 0.6088
free energy = -0.111495997173E+03 energy without entropy= -0.111501795079E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 8) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.9446424E-04 (-0.6612337E-06)
number of electron 54.0000048 magnetization 2.0000000
augmentation part 2.4226830 magnetization 0.0692224
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2428
2.5126 1.7435 1.2464 0.9528 0.9528 0.6780 0.6133
free energy = -0.111496091637E+03 energy without entropy= -0.111501889543E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 9) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.6777495E-04 (-0.4007155E-06)
number of electron 54.0000048 magnetization 2.0000000
augmentation part 2.4227164 magnetization 0.0692198
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2340
2.5630 1.8594 1.1664 1.1664 0.9155 0.9155 0.6682 0.6177
free energy = -0.111496159412E+03 energy without entropy= -0.111501957318E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 10) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.7995990E-04 (-0.3707168E-06)
number of electron 54.0000048 magnetization 2.0000000
augmentation part 2.4227287 magnetization 0.0692181
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3542
2.8949 2.4682 1.4381 1.4381 0.9623 0.9623 0.7447 0.6630 0.6164
free energy = -0.111496239372E+03 energy without entropy= -0.111502037278E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 11) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.7015116E-04 (-0.4934779E-06)
number of electron 54.0000048 magnetization 2.0000001
augmentation part 2.4227387 magnetization 0.0692157
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4254
3.7483 2.5628 1.5249 1.5249 1.0046 1.0046 0.8645 0.7653 0.6271 0.6271
free energy = -0.111496309523E+03 energy without entropy= -0.111502107429E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 12) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.3360533E-04 (-0.2511650E-06)
number of electron 54.0000048 magnetization 2.0000001
augmentation part 2.4227411 magnetization 0.0692162
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5005
4.7329 2.5376 1.6976 1.6976 1.0268 1.0268 0.9110 0.9110 0.7072 0.6247
0.6326
free energy = -0.111496343129E+03 energy without entropy= -0.111502141034E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 13) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.2267706E-04 (-0.1488036E-06)
number of electron 54.0000048 magnetization 2.0000001
augmentation part 2.4227376 magnetization 0.0692165
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5419
5.3914 2.5564 1.8191 1.8191 0.9852 0.9852 1.0764 1.0764 0.8401 0.6983
0.6209 0.6338
free energy = -0.111496365806E+03 energy without entropy= -0.111502163711E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 14) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1468048E-04 (-0.8984149E-07)
number of electron 54.0000048 magnetization 2.0000001
augmentation part 2.4227377 magnetization 0.0692162
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6035
6.0740 2.6416 2.1160 1.6176 1.6176 0.9835 0.9835 1.0602 1.0602 0.7724
0.6194 0.6635 0.6362
free energy = -0.111496380486E+03 energy without entropy= -0.111502178392E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 15) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1183890E-04 (-0.6706576E-07)
number of electron 54.0000048 magnetization 2.0000001
augmentation part 2.4227399 magnetization 0.0692160
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6539
6.8384 2.7877 2.4326 1.7429 1.7429 0.9962 0.9962 1.0363 1.0363 0.8818
0.7579 0.6199 0.6443 0.6418
free energy = -0.111496392325E+03 energy without entropy= -0.111502190231E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 16) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.5994965E-05 (-0.3164620E-07)
number of electron 54.0000048 magnetization 2.0000001
augmentation part 2.4227399 magnetization 0.0692160
free energy = -0.111496398320E+03 energy without entropy= -0.111502196226E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.1429 2 -59.0645 3 -58.9064 4 -59.2174 5 -59.7895
6 -59.6963 7 -42.8584 8 -42.5859 9 -42.3923 10 -41.5768
11 -41.7249 12 -41.5014 13 -42.0583 14 -42.1026 15 -42.2032
16 -42.0858 17 -42.1621 18 -42.1395 19 -80.1501 20 -80.7417
21 -80.5719
E-fermi : -4.5557 XC(G=0): -0.2858 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.6926 1.00000
2 -25.1827 1.00000
3 -24.6591 1.00000
4 -18.9358 1.00000
5 -17.2078 1.00000
6 -16.8950 1.00000
7 -16.3307 1.00000
8 -14.1886 1.00000
9 -13.1925 1.00000
10 -12.0670 1.00000
11 -11.5574 1.00000
12 -11.2856 1.00000
13 -11.2407 1.00000
14 -11.0625 1.00000
15 -10.9488 1.00000
16 -10.7424 1.00000
17 -10.3583 1.00000
18 -10.2995 1.00000
19 -10.0185 1.00000
20 -8.3686 1.00000
21 -7.5789 1.00000
22 -7.5431 1.00000
23 -7.1674 1.00000
24 -6.9675 1.00000
25 -6.7751 1.00000
26 -6.4475 1.00000
27 -5.7430 1.00000
28 -4.7241 1.00000
29 -1.2897 -0.00000
30 -0.9393 -0.00000
31 -0.4910 -0.00000
32 -0.3143 -0.00000
33 -0.2218 -0.00000
34 -0.0874 -0.00000
35 0.1231 -0.00000
36 0.1579 -0.00000
37 0.1694 -0.00000
38 0.2528 -0.00000
39 0.2609 -0.00000
40 0.2907 -0.00000
41 0.3348 -0.00000
42 0.3607 -0.00000
43 0.3972 -0.00000
44 0.4497 -0.00000
45 0.4905 -0.00000
46 0.5080 -0.00000
47 0.5533 -0.00000
48 0.5658 -0.00000
49 0.6140 -0.00000
50 0.6500 -0.00000
51 0.6533 -0.00000
52 0.6743 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5732 1.00000
2 -25.0420 1.00000
3 -24.5564 1.00000
4 -18.5475 1.00000
5 -17.1705 1.00000
6 -16.8595 1.00000
7 -16.3102 1.00000
8 -13.7242 1.00000
9 -13.0426 1.00000
10 -11.9860 1.00000
11 -11.4666 1.00000
12 -11.1614 1.00000
13 -11.0024 1.00000
14 -10.9343 1.00000
15 -10.9323 1.00000
16 -10.6981 1.00000
17 -10.2715 1.00000
18 -10.0906 1.00000
19 -9.9995 1.00000
20 -8.0839 1.00000
21 -7.4595 1.00000
22 -7.3782 1.00000
23 -7.0965 1.00000
24 -6.7428 1.00000
25 -6.7137 1.00000
26 -6.3675 1.00000
27 -3.1344 -0.00000
28 -3.1273 -0.00000
29 -0.9734 -0.00000
30 -0.5646 -0.00000
31 -0.3753 -0.00000
32 -0.2060 -0.00000
33 -0.1583 -0.00000
34 -0.0044 -0.00000
35 0.1678 -0.00000
36 0.2018 -0.00000
37 0.2567 -0.00000
38 0.2861 -0.00000
39 0.3452 -0.00000
40 0.3544 -0.00000
41 0.3853 -0.00000
42 0.4210 -0.00000
43 0.4639 -0.00000
44 0.5006 -0.00000
45 0.5191 -0.00000
46 0.5357 -0.00000
47 0.5627 -0.00000
48 0.6000 -0.00000
49 0.6488 -0.00000
50 0.6734 -0.00000
51 0.6834 -0.00000
52 0.7116 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.699 27.491 0.010 -0.004 0.004 0.019 -0.007 0.008
27.491 38.371 0.014 -0.005 0.006 0.027 -0.010 0.011
0.010 0.014 4.369 0.001 0.001 8.151 0.002 0.003
-0.004 -0.005 0.001 4.371 0.000 0.002 8.156 0.000
0.004 0.006 0.001 0.000 4.364 0.003 0.000 8.142
0.019 0.027 8.151 0.002 0.003 15.217 0.004 0.005
-0.007 -0.010 0.002 8.156 0.000 0.004 15.225 0.001
0.008 0.011 0.003 0.000 8.142 0.005 0.001 15.200
pseudopotential strength for first ion, spin component: 2
19.631 27.398 -0.004 -0.021 -0.000 -0.007 -0.040 -0.001
27.398 38.241 -0.006 -0.030 -0.000 -0.010 -0.056 -0.001
-0.004 -0.006 4.339 -0.005 -0.001 8.095 -0.009 -0.003
-0.021 -0.030 -0.005 4.337 -0.002 -0.009 8.092 -0.004
-0.000 -0.000 -0.001 -0.002 4.344 -0.003 -0.004 8.105
-0.007 -0.010 8.095 -0.009 -0.003 15.113 -0.016 -0.005
-0.040 -0.056 -0.009 8.092 -0.004 -0.016 15.107 -0.007
-0.001 -0.001 -0.003 -0.004 8.105 -0.005 -0.007 15.131
total augmentation occupancy for first ion, spin component: 1
9.745 -5.063 -2.477 -1.542 -0.594 0.929 0.527 0.224
-5.063 2.979 1.623 1.085 0.387 -0.545 -0.317 -0.130
-2.477 1.623 4.705 -0.338 -0.164 -1.450 0.154 0.080
-1.542 1.085 -0.338 2.397 -0.476 0.160 -0.598 0.187
-0.594 0.387 -0.164 -0.476 6.146 0.080 0.186 -2.035
0.929 -0.545 -1.450 0.160 0.080 0.485 -0.054 -0.028
0.527 -0.317 0.154 -0.598 0.186 -0.054 0.169 -0.069
0.224 -0.130 0.080 0.187 -2.035 -0.028 -0.069 0.701
total augmentation occupancy for first ion, spin component: 2
0.597 -0.401 -0.018 -0.023 -0.006 -0.016 -0.016 -0.005
-0.401 0.372 0.198 0.230 0.059 -0.008 -0.014 -0.003
-0.018 0.198 0.340 0.260 0.069 -0.053 -0.016 -0.001
-0.023 0.230 0.260 0.386 0.071 -0.013 -0.049 -0.001
-0.006 0.059 0.069 0.071 0.141 -0.001 -0.002 -0.056
-0.016 -0.008 -0.053 -0.013 -0.001 0.014 -0.001 -0.002
-0.016 -0.014 -0.016 -0.049 -0.002 -0.001 0.009 -0.002
-0.005 -0.003 -0.001 -0.001 -0.056 -0.002 -0.002 0.022
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1696.96506 1440.93199 166.28565 150.43533 -321.85552 -293.42273
Hartree 2167.45854 1981.68149 1066.23894 70.85680 -265.36897 -237.29208
E(xc) -214.31968 -214.36999 -215.22690 0.33292 -0.04062 0.07062
Local -4416.47390 -3980.74698 -1818.40238 -211.72748 584.54642 528.22925
n-local -85.41006 -88.56334 -97.27350 1.48118 -0.46430 -3.31099
augment 12.78611 13.77676 16.25366 -0.40701 -0.00524 0.88592
Kinetic 832.05587 847.65891 880.52468 -10.62757 1.27294 4.70867
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -5.9939034 1.3129872 -0.6557057 0.3441751 -1.9152917 -0.1313451
in kB -0.8002747 0.1753032 -0.0875464 0.0459525 -0.2557197 -0.0175365
external PRESSURE = -0.2375060 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.667E+02 -.101E+03 -.684E+02 0.656E+02 0.985E+02 0.715E+02 0.694E+00 0.235E+01 -.288E+01 -.174E-04 0.102E-03 -.283E-04
0.565E+02 0.115E+03 -.244E+01 -.565E+02 -.117E+03 0.460E+01 0.121E+01 0.330E+01 -.168E+01 -.334E-04 0.102E-04 0.605E-05
-.324E+02 -.742E+02 -.282E+02 0.332E+02 0.741E+02 0.282E+02 -.140E+01 -.168E+01 0.132E+00 -.668E-04 -.537E-04 0.781E-05
0.152E+03 0.125E+03 -.107E+03 -.158E+03 -.126E+03 0.109E+03 0.604E+01 0.959E+00 -.231E+01 -.792E-04 0.162E-04 0.156E-04
-.169E+03 -.106E+03 0.392E+02 0.174E+03 0.111E+03 -.402E+02 -.471E+01 -.481E+01 0.958E+00 0.463E-04 0.131E-05 -.702E-05
0.116E+03 -.180E+03 -.479E+01 -.118E+03 0.185E+03 0.546E+01 0.281E+01 -.596E+01 -.871E+00 0.777E-05 -.675E-04 -.226E-04
0.307E+02 0.205E+02 0.453E+02 -.341E+02 -.223E+02 -.507E+02 0.285E+01 0.147E+01 0.509E+01 -.931E-06 0.246E-05 0.727E-05
0.725E+01 -.514E+02 0.300E+02 -.815E+01 0.568E+02 -.338E+02 0.947E+00 -.464E+01 0.342E+01 -.125E-04 0.588E-05 -.495E-05
-.325E+02 -.102E+02 -.447E+02 0.359E+02 0.107E+02 0.493E+02 -.350E+01 -.442E+00 -.449E+01 -.197E-04 -.231E-05 0.177E-05
0.159E+02 0.714E+02 -.447E+02 -.158E+02 -.766E+02 0.477E+02 -.563E-01 0.497E+01 -.286E+01 -.815E-05 -.280E-04 0.150E-04
0.324E+02 -.236E+02 -.700E+02 -.336E+02 0.278E+02 0.740E+02 0.935E+00 -.424E+01 -.365E+01 -.900E-05 0.998E-05 0.200E-05
0.721E+02 0.272E+02 0.298E+02 -.764E+02 -.272E+02 -.337E+02 0.432E+01 -.984E-01 0.371E+01 -.113E-04 0.168E-05 -.453E-05
-.795E+02 0.946E+01 0.447E+01 0.843E+02 -.115E+02 -.443E+01 -.526E+01 0.170E+01 0.127E-01 0.418E-05 -.617E-05 0.567E-05
-.143E+02 -.426E+02 0.636E+02 0.134E+02 0.453E+02 -.687E+02 0.973E+00 -.258E+01 0.497E+01 0.226E-05 -.813E-05 0.671E-05
-.228E+02 -.584E+02 -.444E+02 0.224E+02 0.626E+02 0.490E+02 0.614E+00 -.375E+01 -.438E+01 0.783E-05 -.258E-05 0.339E-05
0.775E+02 -.205E+02 0.446E+01 -.827E+02 0.201E+02 -.485E+01 0.553E+01 0.983E-03 0.319E+00 -.143E-05 -.163E-04 0.134E-05
0.134E+01 -.501E+02 -.621E+02 0.181E+00 0.524E+02 0.677E+02 -.153E+01 -.188E+01 -.528E+01 0.470E-05 -.550E-05 0.131E-04
-.595E+01 -.639E+02 0.484E+02 0.802E+01 0.680E+02 -.528E+02 -.215E+01 -.340E+01 0.422E+01 0.101E-04 -.144E-04 -.410E-05
-.111E+03 0.244E+03 0.881E+01 0.136E+03 -.271E+03 -.221E+02 -.245E+02 0.267E+02 0.136E+02 0.365E-05 0.118E-03 -.392E-04
-.140E+03 0.115E+03 0.653E+02 0.143E+03 -.149E+03 -.720E+02 -.325E+01 0.344E+02 0.616E+01 0.997E-04 0.617E-04 -.643E-04
0.120E+03 -.163E+02 0.112E+03 -.133E+03 -.120E+02 -.124E+03 0.125E+02 0.293E+02 0.108E+02 -.561E-04 0.600E-04 -.659E-04
-----------------------------------------------------------------------------------------------
0.696E+01 -.715E+02 -.250E+02 0.568E-13 -.835E-13 0.568E-13 -.695E+01 0.715E+02 0.250E+02 -.129E-03 0.185E-03 -.155E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.39682 9.65249 10.58043 -0.330230 -0.512137 0.167520
23.53475 9.88051 9.34082 1.229912 1.419043 0.481479
24.16393 11.01320 9.66810 -0.594759 -1.818132 0.118062
4.69454 7.90940 11.37130 -0.113953 -0.444648 0.345242
8.85651 10.46183 9.70691 -0.185580 -0.108686 -0.064011
4.24056 11.39108 10.30540 0.315277 -0.272580 -0.204729
23.01493 9.62392 8.43871 -0.610220 -0.390158 -0.355974
24.00084 11.87538 9.04419 0.049390 0.710852 -0.375376
24.82846 11.10834 10.52836 -0.081084 0.075881 0.121813
4.70695 6.96158 11.91566 0.018632 -0.239872 0.090021
4.52680 8.72755 12.07925 -0.295334 -0.045841 0.318243
3.86520 7.91657 10.65375 0.008840 -0.074485 -0.158163
9.90514 10.09928 9.70741 -0.483479 -0.310988 0.053045
8.66476 10.96347 8.75044 0.064628 0.118417 -0.107288
8.73753 11.17020 10.52575 0.171785 0.479276 0.201344
3.13579 11.36882 10.23860 0.275369 -0.372606 -0.074296
4.52744 11.74957 11.29193 -0.014525 0.460102 0.334125
4.63714 12.03684 9.52652 -0.087747 0.641265 -0.180337
5.96154 8.07863 10.74042 0.326147 -0.596834 0.325725
7.89733 9.40160 9.89326 0.060559 0.395067 -0.484420
4.82848 10.09579 10.11377 0.276371 0.887063 -0.552023
-----------------------------------------------------------------------------------
total drift: 0.006559 0.007798 0.025999
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.4963983202 eV
energy without entropy= -111.5021962256 energy(sigma->0) = -111.49833096
d Force = 0.2545737E-01[ 0.134E-03, 0.508E-01] d Energy = 0.2546028E-01-0.291E-05
d Force =-0.5621022E+01[-0.568E+01,-0.556E+01] d Ewald =-0.5621196E+01 0.174E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 1) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) : 0.5799216E-01 (-0.6206142E+01)
number of electron 53.9999968 magnetization 2.0000001
augmentation part 2.4214023 magnetization 0.0680117
free energy = -0.111438400168E+03 energy without entropy= -0.111444198074E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1166097E+00 (-0.1644838E+00)
number of electron 53.9999969 magnetization 2.0000001
augmentation part 2.4297797 magnetization 0.0668165
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8376
0.8376
free energy = -0.111555009917E+03 energy without entropy= -0.111560807822E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 3) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) : 0.3908447E-02 (-0.5772936E-02)
number of electron 53.9999969 magnetization 2.0000001
augmentation part 2.4263028 magnetization 0.0667714
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0875
0.8778 1.2973
free energy = -0.111551101470E+03 energy without entropy= -0.111556899375E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 4) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.1810134E-04 (-0.2142405E-02)
number of electron 53.9999969 magnetization 2.0000000
augmentation part 2.4250124 magnetization 0.0662479
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2223
2.0181 0.9789 0.6698
free energy = -0.111551083369E+03 energy without entropy= -0.111556881274E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 5) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.5293250E-02 (-0.5554629E-03)
number of electron 53.9999969 magnetization 2.0000000
augmentation part 2.4251230 magnetization 0.0662813
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1499
2.1660 0.9071 0.9071 0.6195
free energy = -0.111556376619E+03 energy without entropy= -0.111562174524E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 6) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1774871E-02 (-0.7911747E-04)
number of electron 53.9999969 magnetization 2.0000000
augmentation part 2.4250088 magnetization 0.0663245
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1847
2.2915 1.1600 1.1600 0.7068 0.6050
free energy = -0.111558151490E+03 energy without entropy= -0.111563949395E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 7) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1492446E-02 (-0.1699069E-04)
number of electron 53.9999969 magnetization 2.0000000
augmentation part 2.4249958 magnetization 0.0663360
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1740
2.3279 1.3054 1.3054 0.7476 0.7476 0.6099
free energy = -0.111559643936E+03 energy without entropy= -0.111565441841E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 8) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.9139702E-03 (-0.4530552E-05)
number of electron 53.9999969 magnetization 2.0000000
augmentation part 2.4250820 magnetization 0.0663285
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2070
2.4314 1.4496 1.4496 0.9158 0.9158 0.6805 0.6065
free energy = -0.111560557906E+03 energy without entropy= -0.111566355811E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 9) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.7690743E-03 (-0.2298412E-05)
number of electron 53.9999969 magnetization 2.0000000
augmentation part 2.4251393 magnetization 0.0663199
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2017
2.5244 1.5300 1.5300 0.9457 0.9457 0.8523 0.6096 0.6759
free energy = -0.111561326980E+03 energy without entropy= -0.111567124885E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 10) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.5541516E-03 (-0.1150963E-05)
number of electron 53.9999969 magnetization 2.0000000
augmentation part 2.4251247 magnetization 0.0663239
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2383
2.6025 2.0242 1.2676 1.2676 0.9780 0.9780 0.7470 0.6122 0.6680
free energy = -0.111561881132E+03 energy without entropy= -0.111567679037E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 11) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.5373864E-03 (-0.1675972E-05)
number of electron 53.9999969 magnetization 2.0000000
augmentation part 2.4250959 magnetization 0.0663262
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3017
2.8983 2.4311 1.4794 1.4794 0.9430 0.9430 0.8620 0.7267 0.6225 0.6319
free energy = -0.111562418518E+03 energy without entropy= -0.111568216423E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 12) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.3241068E-03 (-0.8589214E-06)
number of electron 53.9999969 magnetization 2.0000000
augmentation part 2.4250864 magnetization 0.0663233
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3663
3.6558 2.5044 1.5576 1.5576 1.0018 1.0018 0.8924 0.8924 0.7062 0.6150
0.6439
free energy = -0.111562742625E+03 energy without entropy= -0.111568540530E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 13) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.2494951E-03 (-0.1175651E-05)
number of electron 53.9999969 magnetization 2.0000000
augmentation part 2.4250940 magnetization 0.0663170
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4645
4.9738 2.5404 1.8777 1.2740 1.1694 1.1694 0.9340 0.9340 0.7787 0.6136
0.6424 0.6671
free energy = -0.111562992120E+03 energy without entropy= -0.111568790025E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 14) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.7556519E-04 (-0.3079807E-06)
number of electron 53.9999969 magnetization 2.0000000
augmentation part 2.4250899 magnetization 0.0663167
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4402
5.2629 2.5380 1.8443 1.4899 0.9310 0.9310 1.1825 1.1023 0.8474 0.7272
0.6610 0.6029 0.6029
free energy = -0.111563067685E+03 energy without entropy= -0.111568865590E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 15) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.4239406E-04 (-0.9867617E-07)
number of electron 53.9999969 magnetization 2.0000000
augmentation part 2.4250867 magnetization 0.0663169
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5057
5.6905 2.5665 2.0539 1.7698 1.2820 1.1166 1.1166 0.9480 0.9480 0.9384
0.7527 0.6521 0.6146 0.6304
free energy = -0.111563110079E+03 energy without entropy= -0.111568907984E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 16) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.6571089E-04 (-0.1766774E-06)
number of electron 53.9999969 magnetization 2.0000000
augmentation part 2.4250853 magnetization 0.0663170
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5485
6.2948 2.7760 2.4094 1.5545 1.5545 1.1375 1.1375 1.0200 1.0200 0.9204
0.7942 0.7218 0.6164 0.6164 0.6549
free energy = -0.111563175790E+03 energy without entropy= -0.111568973695E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 17) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.2338035E-04 (-0.5704422E-07)
number of electron 53.9999969 magnetization 2.0000000
augmentation part 2.4250839 magnetization 0.0663166
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5926
7.0122 2.9991 2.4428 1.6438 1.6438 1.1703 1.1703 1.0597 1.0597 0.9582
0.9582 0.7833 0.7039 0.6471 0.6148 0.6148
free energy = -0.111563199170E+03 energy without entropy= -0.111568997076E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 18) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.1945251E-04 (-0.4149742E-07)
number of electron 53.9999969 magnetization 2.0000000
augmentation part 2.4250822 magnetization 0.0663159
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6239
7.5341 3.3187 2.4756 1.8963 1.5593 1.2326 1.2326 1.1313 1.1313 0.9771
0.9771 0.7904 0.7904 0.6851 0.6419 0.6186 0.6142
free energy = -0.111563218623E+03 energy without entropy= -0.111569016528E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 19) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1200459E-04 (-0.2111033E-07)
number of electron 53.9999969 magnetization 2.0000000
augmentation part 2.4250818 magnetization 0.0663157
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6668
7.9141 3.8463 2.5129 1.9409 1.6243 1.5202 1.2424 1.2424 1.1933 0.9794
0.9794 0.8573 0.8573 0.7442 0.6754 0.6455 0.6133 0.6133
free energy = -0.111563230627E+03 energy without entropy= -0.111569028533E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 20) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.9053667E-05 (-0.1510574E-07)
number of electron 53.9999969 magnetization 2.0000000
augmentation part 2.4250818 magnetization 0.0663157
free energy = -0.111563239681E+03 energy without entropy= -0.111569037586E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.0784 2 -58.9600 3 -58.8408 4 -59.1717 5 -59.7627
6 -59.8429 7 -42.4039 8 -42.3879 9 -42.2120 10 -41.7308
11 -41.8060 12 -41.6016 13 -42.0825 14 -42.1420 15 -42.2061
16 -42.1887 17 -42.2845 18 -42.2659 19 -79.9975 20 -80.6756
21 -80.7008
E-fermi : -4.3495 XC(G=0): -0.2856 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5955 1.00000
2 -25.1342 1.00000
3 -24.4828 1.00000
4 -19.2586 1.00000
5 -17.2781 1.00000
6 -17.0142 1.00000
7 -16.3175 1.00000
8 -13.8166 1.00000
9 -13.1572 1.00000
10 -12.0528 1.00000
11 -11.5533 1.00000
12 -11.3393 1.00000
13 -11.2641 1.00000
14 -11.0252 1.00000
15 -10.9602 1.00000
16 -10.7409 1.00000
17 -10.3554 1.00000
18 -10.3159 1.00000
19 -9.9493 1.00000
20 -8.4047 1.00000
21 -7.6436 1.00000
22 -7.5685 1.00000
23 -7.2382 1.00000
24 -7.2047 1.00000
25 -6.9223 1.00000
26 -6.3605 1.00000
27 -5.4580 1.00000
28 -4.5178 1.00000
29 -0.8338 -0.00000
30 -0.7794 -0.00000
31 -0.4954 -0.00000
32 -0.3315 -0.00000
33 -0.2203 -0.00000
34 -0.0934 -0.00000
35 0.0618 -0.00000
36 0.1476 -0.00000
37 0.1666 -0.00000
38 0.2504 -0.00000
39 0.2635 -0.00000
40 0.2893 -0.00000
41 0.3341 -0.00000
42 0.3578 -0.00000
43 0.3899 -0.00000
44 0.4357 -0.00000
45 0.4736 -0.00000
46 0.5058 -0.00000
47 0.5452 -0.00000
48 0.5606 -0.00000
49 0.6076 -0.00000
50 0.6433 -0.00000
51 0.6608 -0.00000
52 0.6672 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4667 1.00000
2 -24.9966 1.00000
3 -24.3968 1.00000
4 -18.8727 1.00000
5 -17.2395 1.00000
6 -16.9824 1.00000
7 -16.2969 1.00000
8 -13.3692 1.00000
9 -13.0113 1.00000
10 -11.9734 1.00000
11 -11.4840 1.00000
12 -11.1856 1.00000
13 -10.9873 1.00000
14 -10.9747 1.00000
15 -10.9398 1.00000
16 -10.6935 1.00000
17 -10.2964 1.00000
18 -9.9877 1.00000
19 -9.9237 1.00000
20 -8.1127 1.00000
21 -7.5106 1.00000
22 -7.4351 1.00000
23 -7.1363 1.00000
24 -7.0335 1.00000
25 -6.8592 1.00000
26 -6.2787 1.00000
27 -3.0211 -0.00000
28 -2.9066 -0.00000
29 -0.5474 -0.00000
30 -0.5148 -0.00000
31 -0.3570 -0.00000
32 -0.2007 -0.00000
33 -0.1442 -0.00000
34 -0.0018 -0.00000
35 0.1585 -0.00000
36 0.1785 -0.00000
37 0.2619 -0.00000
38 0.2862 -0.00000
39 0.3473 -0.00000
40 0.3651 -0.00000
41 0.3927 -0.00000
42 0.4214 -0.00000
43 0.4744 -0.00000
44 0.4944 -0.00000
45 0.5353 -0.00000
46 0.5449 -0.00000
47 0.5699 -0.00000
48 0.5851 -0.00000
49 0.6503 -0.00000
50 0.6663 -0.00000
51 0.6849 -0.00000
52 0.7180 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.691 27.479 0.010 -0.006 0.002 0.018 -0.011 0.004
27.479 38.354 0.013 -0.008 0.003 0.025 -0.016 0.005
0.010 0.013 4.366 0.002 0.001 8.146 0.003 0.002
-0.006 -0.008 0.002 4.370 0.000 0.003 8.152 0.001
0.002 0.003 0.001 0.000 4.364 0.002 0.001 8.141
0.018 0.025 8.146 0.003 0.002 15.207 0.005 0.003
-0.011 -0.016 0.003 8.152 0.001 0.005 15.219 0.002
0.004 0.005 0.002 0.001 8.141 0.003 0.002 15.199
pseudopotential strength for first ion, spin component: 2
19.623 27.386 -0.004 -0.024 -0.002 -0.008 -0.045 -0.004
27.386 38.225 -0.006 -0.034 -0.003 -0.011 -0.063 -0.006
-0.004 -0.006 4.337 -0.005 -0.002 8.091 -0.008 -0.004
-0.024 -0.034 -0.005 4.335 -0.002 -0.008 8.088 -0.003
-0.002 -0.003 -0.002 -0.002 4.344 -0.004 -0.003 8.104
-0.008 -0.011 8.091 -0.008 -0.004 15.106 -0.015 -0.007
-0.045 -0.063 -0.008 8.088 -0.003 -0.015 15.101 -0.006
-0.004 -0.006 -0.004 -0.003 8.104 -0.007 -0.006 15.130
total augmentation occupancy for first ion, spin component: 1
9.841 -5.121 -1.840 -1.722 -0.736 0.681 0.590 0.277
-5.121 3.007 1.229 1.198 0.477 -0.400 -0.354 -0.163
-1.840 1.229 4.426 -0.438 -0.442 -1.347 0.190 0.185
-1.722 1.198 -0.438 2.487 -0.381 0.195 -0.627 0.151
-0.736 0.477 -0.442 -0.381 6.445 0.186 0.150 -2.150
0.681 -0.400 -1.347 0.195 0.186 0.445 -0.067 -0.069
0.590 -0.354 0.190 -0.627 0.150 -0.067 0.180 -0.055
0.277 -0.163 0.185 0.151 -2.150 -0.069 -0.055 0.745
total augmentation occupancy for first ion, spin component: 2
0.606 -0.411 -0.011 -0.029 -0.012 -0.020 -0.017 -0.003
-0.411 0.380 0.180 0.239 0.063 -0.004 -0.013 -0.004
-0.011 0.180 0.308 0.250 0.061 -0.050 -0.014 0.001
-0.029 0.239 0.250 0.406 0.076 -0.011 -0.049 -0.001
-0.012 0.063 0.061 0.076 0.146 0.001 -0.002 -0.058
-0.020 -0.004 -0.050 -0.011 0.001 0.013 -0.002 -0.003
-0.017 -0.013 -0.014 -0.049 -0.002 -0.002 0.009 -0.002
-0.003 -0.004 0.001 -0.001 -0.058 -0.003 -0.002 0.023
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1679.66681 1443.37254 167.46472 143.81387 -318.21555 -291.06141
Hartree 2150.76085 1982.12582 1068.91991 70.43732 -266.96994 -238.55515
E(xc) -214.41703 -214.37734 -215.26386 0.34190 0.00213 0.09458
Local -4382.59476 -3980.92539 -1824.10992 -204.41640 584.43897 527.87709
n-local -85.00948 -89.25761 -97.06226 0.72430 -0.56479 -3.07191
augment 12.73926 13.76899 16.23617 -0.28544 -0.02004 0.88512
Kinetic 833.24906 847.40049 880.86230 -8.27513 0.45863 3.71033
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.6611432 3.0516394 -2.0087807 2.3404199 -0.8705880 -0.1213515
in kB -0.6223315 0.4074390 -0.2682019 0.3124806 -0.1162364 -0.0162022
external PRESSURE = -0.1610315 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.645E+02 -.863E+02 -.685E+02 0.637E+02 0.847E+02 0.719E+02 0.100E+01 0.331E+00 -.260E+01 -.646E-05 -.153E-04 -.239E-04
0.609E+02 0.126E+03 0.702E+01 -.627E+02 -.132E+03 -.667E+01 -.208E+00 0.224E+01 -.247E+01 -.452E-05 -.576E-05 -.262E-05
-.361E+02 -.853E+02 -.328E+02 0.383E+02 0.885E+02 0.337E+02 -.166E+00 -.188E+00 0.456E+00 0.331E-04 0.130E-04 0.121E-04
0.152E+03 0.115E+03 -.104E+03 -.158E+03 -.117E+03 0.107E+03 0.611E+01 0.100E+01 -.242E+01 0.141E-04 0.173E-04 -.284E-04
-.168E+03 -.107E+03 0.364E+02 0.173E+03 0.111E+03 -.373E+02 -.484E+01 -.497E+01 0.880E+00 -.190E-04 -.746E-05 -.140E-04
0.115E+03 -.176E+03 -.757E+01 -.118E+03 0.182E+03 0.832E+01 0.299E+01 -.634E+01 -.107E+01 0.254E-04 -.222E-04 -.838E-05
0.311E+02 0.212E+02 0.421E+02 -.333E+02 -.225E+02 -.452E+02 0.265E+01 0.146E+01 0.420E+01 -.300E-05 0.163E-05 0.250E-05
0.600E+01 -.515E+02 0.289E+02 -.663E+01 0.561E+02 -.320E+02 0.726E+00 -.439E+01 0.311E+01 0.506E-05 0.130E-05 0.198E-05
-.320E+02 -.113E+02 -.440E+02 0.348E+02 0.118E+02 0.477E+02 -.325E+01 -.555E+00 -.413E+01 0.130E-04 0.942E-06 0.243E-05
0.152E+02 0.723E+02 -.448E+02 -.152E+02 -.781E+02 0.481E+02 -.313E+00 0.524E+01 -.288E+01 -.324E-06 0.569E-05 -.646E-05
0.322E+02 -.248E+02 -.686E+02 -.334E+02 0.292E+02 0.727E+02 0.903E+00 -.434E+01 -.366E+01 0.220E-05 0.431E-06 -.946E-05
0.712E+02 0.257E+02 0.315E+02 -.757E+02 -.257E+02 -.357E+02 0.425E+01 -.165E+00 0.397E+01 0.264E-05 0.336E-05 -.426E-05
-.797E+02 0.113E+02 0.428E+01 0.847E+02 -.135E+02 -.423E+01 -.528E+01 0.194E+01 0.280E-02 -.138E-04 0.129E-05 -.482E-05
-.148E+02 -.422E+02 0.641E+02 0.139E+02 0.451E+02 -.695E+02 0.965E+00 -.254E+01 0.510E+01 -.426E-05 -.344E-05 0.200E-05
-.233E+02 -.580E+02 -.446E+02 0.229E+02 0.622E+02 0.492E+02 0.532E+00 -.376E+01 -.441E+01 -.682E-05 -.759E-05 -.117E-04
0.776E+02 -.183E+02 0.450E+01 -.829E+02 0.178E+02 -.491E+01 0.555E+01 0.229E+00 0.344E+00 -.593E-05 -.364E-05 -.307E-05
0.219E+01 -.492E+02 -.622E+02 -.690E+00 0.515E+02 0.678E+02 -.144E+01 -.187E+01 -.533E+01 0.737E-05 -.303E-05 0.253E-05
-.487E+01 -.639E+02 0.482E+02 0.686E+01 0.680E+02 -.526E+02 -.207E+01 -.342E+01 0.429E+01 0.879E-05 0.276E-05 -.102E-04
-.112E+03 0.241E+03 0.452E+01 0.137E+03 -.268E+03 -.159E+02 -.250E+02 0.276E+02 0.116E+02 0.276E-04 0.824E-04 -.652E-04
-.138E+03 0.111E+03 0.676E+02 0.142E+03 -.144E+03 -.747E+02 -.380E+01 0.335E+02 0.663E+01 -.345E-04 -.271E-04 -.258E-05
0.117E+03 -.186E+02 0.114E+03 -.130E+03 -.688E+01 -.127E+03 0.132E+02 0.265E+02 0.123E+02 0.974E-04 -.866E-04 -.988E-05
-----------------------------------------------------------------------------------------------
0.755E+01 -.674E+02 -.238E+02 0.284E-13 0.533E-13 -.284E-13 -.753E+01 0.674E+02 0.238E+02 0.138E-03 -.519E-04 -.181E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.38030 9.63596 10.56543 0.216285 -1.288302 0.772476
23.57275 9.91260 9.34277 -2.002091 -3.215776 -2.116266
24.14618 10.98742 9.66485 1.987702 2.947009 1.394863
4.67364 7.89420 11.39218 0.650355 -0.215707 -0.175840
8.85274 10.47844 9.70749 -0.415369 -0.426227 -0.024158
4.25082 11.41397 10.30554 0.375230 -0.652162 -0.320552
22.98684 9.60507 8.42935 0.401484 0.136848 1.105075
24.00833 11.88406 9.04253 0.097790 0.185830 0.010418
24.82858 11.11203 10.54016 -0.490103 -0.053306 -0.396835
4.71508 6.95286 11.91537 -0.276435 -0.607304 0.422517
4.51331 8.71764 12.08883 -0.252557 0.056958 0.408564
3.87586 7.91333 10.65127 -0.240775 -0.123802 -0.226965
9.88183 10.08242 9.70979 -0.263702 -0.277477 0.054111
8.66879 10.96553 8.74845 0.064439 0.271652 -0.214752
8.74840 11.18645 10.52751 0.103924 0.454507 0.212127
3.14838 11.34957 10.23460 0.291166 -0.316306 -0.066577
4.52236 11.76831 11.29873 0.053397 0.383181 0.267545
4.63000 12.06280 9.52110 -0.082572 0.654045 -0.109520
5.97074 8.02110 10.76635 0.125829 0.655941 0.162569
7.87957 9.42048 9.87958 0.147246 0.413629 -0.509420
4.87094 10.12183 10.08911 -0.491242 1.016769 -0.649379
-----------------------------------------------------------------------------------
total drift: 0.012848 -0.006758 -0.019534
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.5632396811 eV
energy without entropy= -111.5690375864 energy(sigma->0) = -111.56517232
d Force = 0.5637129E-01[-0.283E+00, 0.396E+00] d Energy = 0.6684136E-01-0.105E-01
d Force = 0.1365344E+02[ 0.133E+02, 0.140E+02] d Ewald = 0.1367866E+02-0.252E-01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.066841 1 .order -0.056371 -0.395720 0.282978
(g-gl).g = 0.693E+00 g.g = 0.667E+00 gl.gl = 0.113E+01
g(Force) = 0.667E+00 g(Stress)= 0.000E+00 ortho =-0.915E-03
gamma = 0.61573
trial = 0.59361
opt step = 0.35924 (harmonic = 0.34611) maximal distance =0.02569447
next E = -111.618459 (d E = -0.12206)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 1) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.3641719E-01 (-0.9734836E+00)
number of electron 53.9999989 magnetization 1.9999999
augmentation part 2.4242850 magnetization 0.0664558
free energy = -0.111599647814E+03 energy without entropy= -0.111605445719E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 2) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1662590E-01 (-0.2550068E-01)
number of electron 53.9999988 magnetization 1.9999999
augmentation part 2.4263210 magnetization 0.0669024
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8176
0.8176
free energy = -0.111616273718E+03 energy without entropy= -0.111622071623E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 3) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) : 0.8650492E-03 (-0.8730795E-03)
number of electron 53.9999988 magnetization 1.9999999
augmentation part 2.4247693 magnetization 0.0672452
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0310
1.0310 1.0310
free energy = -0.111615408669E+03 energy without entropy= -0.111621206574E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 4) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1079029E-03 (-0.2867625E-03)
number of electron 53.9999988 magnetization 1.9999999
augmentation part 2.4235231 magnetization 0.0674996
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2350
1.8833 1.1162 0.7054
free energy = -0.111615516572E+03 energy without entropy= -0.111621314477E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 5) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1162398E-02 (-0.8640673E-04)
number of electron 53.9999988 magnetization 1.9999998
augmentation part 2.4239176 magnetization 0.0674196
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1948
2.1665 0.9909 0.9909 0.6310
free energy = -0.111616678970E+03 energy without entropy= -0.111622476875E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 6) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.4781943E-03 (-0.1295883E-04)
number of electron 53.9999988 magnetization 1.9999998
augmentation part 2.4241288 magnetization 0.0674019
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1812
2.3089 1.1392 1.1392 0.7205 0.5979
free energy = -0.111617157164E+03 energy without entropy= -0.111622955070E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 7) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.2600777E-03 (-0.1331777E-05)
number of electron 53.9999988 magnetization 1.9999998
augmentation part 2.4240617 magnetization 0.0673995
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1892
2.3410 1.3331 1.3331 0.7605 0.7605 0.6067
free energy = -0.111617417242E+03 energy without entropy= -0.111623215147E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 8) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.2449697E-03 (-0.7528004E-06)
number of electron 53.9999988 magnetization 1.9999998
augmentation part 2.4240182 magnetization 0.0673985
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2323
2.4599 1.7335 1.2993 0.9256 0.9256 0.6788 0.6032
free energy = -0.111617662212E+03 energy without entropy= -0.111623460117E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 9) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1908210E-03 (-0.4683875E-06)
number of electron 53.9999988 magnetization 1.9999998
augmentation part 2.4240351 magnetization 0.0674006
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2084
2.5429 1.7472 1.3290 0.9671 0.9671 0.8249 0.6062 0.6829
free energy = -0.111617853033E+03 energy without entropy= -0.111623650938E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 10) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1114391E-03 (-0.1940360E-06)
number of electron 53.9999988 magnetization 1.9999998
augmentation part 2.4240373 magnetization 0.0674019
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2398
2.6005 1.8314 1.3739 1.3739 0.9747 0.9747 0.7388 0.6848 0.6056
free energy = -0.111617964472E+03 energy without entropy= -0.111623762377E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 11) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.1258364E-03 (-0.2448106E-06)
number of electron 53.9999988 magnetization 1.9999997
augmentation part 2.4240406 magnetization 0.0674034
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2997
2.7267 2.4750 1.5299 1.5299 0.9591 0.9591 0.8541 0.6055 0.6905 0.6674
free energy = -0.111618090308E+03 energy without entropy= -0.111623888214E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 12) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.7105895E-04 (-0.1827528E-06)
number of electron 53.9999988 magnetization 1.9999997
augmentation part 2.4240455 magnetization 0.0674043
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3241
3.2681 2.5063 1.5488 1.5488 1.0197 1.0197 0.8691 0.8691 0.6052 0.6550
0.6550
free energy = -0.111618161367E+03 energy without entropy= -0.111623959273E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 13) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.4381628E-04 (-0.1257693E-06)
number of electron 53.9999988 magnetization 1.9999997
augmentation part 2.4240463 magnetization 0.0674059
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4708
4.7880 2.4878 1.7909 1.7909 1.2722 0.9535 0.9535 0.9782 0.7449 0.6560
0.6035 0.6303
free energy = -0.111618205184E+03 energy without entropy= -0.111624003089E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 14) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.2630403E-04 (-0.1188330E-06)
number of electron 53.9999988 magnetization 1.9999997
augmentation part 2.4240451 magnetization 0.0674069
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4804
5.3632 2.5369 1.7947 1.7947 1.3642 0.9827 0.9827 0.9089 0.9089 0.7260
0.6626 0.6096 0.6096
free energy = -0.111618231488E+03 energy without entropy= -0.111624029393E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 15) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.8234439E-05 (-0.3453861E-07)
number of electron 53.9999988 magnetization 1.9999997
augmentation part 2.4240451 magnetization 0.0674069
free energy = -0.111618239722E+03 energy without entropy= -0.111624037627E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.1030 2 -58.9991 3 -58.8630 4 -59.1889 5 -59.7728
6 -59.7840 7 -42.5722 8 -42.4622 9 -42.2784 10 -41.6693
11 -41.7741 12 -41.5627 13 -42.0741 14 -42.1263 15 -42.2045
16 -42.1493 17 -42.2358 18 -42.2155 19 -80.0565 20 -80.7019
21 -80.6499
E-fermi : -4.4305 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 -25.6242 1.00000
2 -25.1522 1.00000
3 -24.5629 1.00000
4 -19.1258 1.00000
5 -17.2415 1.00000
6 -16.9757 1.00000
7 -16.3223 1.00000
8 -13.9624 1.00000
9 -13.1686 1.00000
10 -12.0582 1.00000
11 -11.5516 1.00000
12 -11.3170 1.00000
13 -11.2519 1.00000
14 -11.0399 1.00000
15 -10.9578 1.00000
16 -10.7406 1.00000
17 -10.3606 1.00000
18 -10.2943 1.00000
19 -10.0025 1.00000
20 -8.3881 1.00000
21 -7.6164 1.00000
22 -7.5532 1.00000
23 -7.1931 1.00000
24 -7.1251 1.00000
25 -6.8701 1.00000
26 -6.3959 1.00000
27 -5.5724 1.00000
28 -4.5989 1.00000
29 -1.0156 -0.00000
30 -0.8361 -0.00000
31 -0.4887 -0.00000
32 -0.3232 -0.00000
33 -0.2175 -0.00000
34 -0.0912 -0.00000
35 0.0905 -0.00000
36 0.1560 -0.00000
37 0.1743 -0.00000
38 0.2489 -0.00000
39 0.2701 -0.00000
40 0.2946 -0.00000
41 0.3355 -0.00000
42 0.3605 -0.00000
43 0.4084 -0.00000
44 0.4512 -0.00000
45 0.5027 -0.00000
46 0.5191 -0.00000
47 0.5668 -0.00000
48 0.5746 -0.00000
49 0.6172 -0.00000
50 0.6421 -0.00000
51 0.6586 -0.00000
52 0.6877 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4983 1.00000
2 -25.0126 1.00000
3 -24.4722 1.00000
4 -18.7381 1.00000
5 -17.2031 1.00000
6 -16.9428 1.00000
7 -16.3019 1.00000
8 -13.5076 1.00000
9 -13.0206 1.00000
10 -11.9782 1.00000
11 -11.4744 1.00000
12 -11.1726 1.00000
13 -10.9849 1.00000
14 -10.9652 1.00000
15 -10.9403 1.00000
16 -10.6941 1.00000
17 -10.2721 1.00000
18 -10.0346 1.00000
19 -9.9795 1.00000
20 -8.0984 1.00000
21 -7.4823 1.00000
22 -7.4130 1.00000
23 -7.1252 1.00000
24 -6.9131 1.00000
25 -6.8082 1.00000
26 -6.3150 1.00000
27 -3.0600 -0.00000
28 -2.9948 -0.00000
29 -0.7158 -0.00000
30 -0.5228 -0.00000
31 -0.3571 -0.00000
32 -0.2071 -0.00000
33 -0.1539 -0.00000
34 0.0005 -0.00000
35 0.1635 -0.00000
36 0.1918 -0.00000
37 0.2615 -0.00000
38 0.3077 -0.00000
39 0.3604 -0.00000
40 0.3669 -0.00000
41 0.3773 -0.00000
42 0.4223 -0.00000
43 0.4656 -0.00000
44 0.4988 -0.00000
45 0.5149 -0.00000
46 0.5527 -0.00000
47 0.5664 -0.00000
48 0.6052 -0.00000
49 0.6532 -0.00000
50 0.6799 -0.00000
51 0.6971 -0.00000
52 0.7144 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.694 27.484 0.010 -0.005 0.003 0.018 -0.010 0.005
27.484 38.360 0.014 -0.007 0.004 0.025 -0.014 0.007
0.010 0.014 4.367 0.001 0.001 8.148 0.003 0.002
-0.005 -0.007 0.001 4.370 0.000 0.003 8.154 0.001
0.003 0.004 0.001 0.000 4.364 0.002 0.001 8.141
0.018 0.025 8.148 0.003 0.002 15.210 0.005 0.004
-0.010 -0.014 0.003 8.154 0.001 0.005 15.221 0.001
0.005 0.007 0.002 0.001 8.141 0.004 0.001 15.199
pseudopotential strength for first ion, spin component: 2
19.626 27.390 -0.004 -0.023 -0.002 -0.008 -0.043 -0.003
27.390 38.231 -0.006 -0.032 -0.002 -0.011 -0.060 -0.004
-0.004 -0.006 4.337 -0.005 -0.002 8.092 -0.009 -0.003
-0.023 -0.032 -0.005 4.336 -0.002 -0.009 8.090 -0.004
-0.002 -0.002 -0.002 -0.002 4.344 -0.003 -0.004 8.104
-0.008 -0.011 8.092 -0.009 -0.003 15.108 -0.016 -0.006
-0.043 -0.060 -0.009 8.090 -0.004 -0.016 15.103 -0.007
-0.003 -0.004 -0.003 -0.004 8.104 -0.006 -0.007 15.130
total augmentation occupancy for first ion, spin component: 1
9.793 -5.092 -2.092 -1.646 -0.673 0.779 0.563 0.253
-5.092 2.992 1.385 1.151 0.437 -0.458 -0.339 -0.148
-2.092 1.385 4.530 -0.398 -0.333 -1.385 0.176 0.144
-1.646 1.151 -0.398 2.450 -0.421 0.181 -0.615 0.167
-0.673 0.437 -0.333 -0.421 6.326 0.145 0.165 -2.105
0.779 -0.458 -1.385 0.181 0.145 0.460 -0.062 -0.053
0.563 -0.339 0.176 -0.615 0.165 -0.062 0.176 -0.061
0.253 -0.148 0.144 0.167 -2.105 -0.053 -0.061 0.728
total augmentation occupancy for first ion, spin component: 2
0.603 -0.408 -0.014 -0.027 -0.010 -0.019 -0.017 -0.004
-0.408 0.377 0.187 0.236 0.062 -0.005 -0.013 -0.003
-0.014 0.187 0.321 0.254 0.064 -0.051 -0.015 -0.000
-0.027 0.236 0.254 0.398 0.074 -0.012 -0.049 -0.001
-0.010 0.062 0.064 0.074 0.144 0.000 -0.002 -0.057
-0.019 -0.005 -0.051 -0.012 0.000 0.013 -0.002 -0.002
-0.017 -0.013 -0.015 -0.049 -0.002 -0.002 0.009 -0.002
-0.004 -0.003 -0.000 -0.001 -0.057 -0.002 -0.002 0.023
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1686.64119 1442.27945 166.89301 146.54968 -319.69622 -292.06491
Hartree 2157.27501 1982.03941 1067.84594 70.71049 -266.36900 -238.08033
E(xc) -214.37318 -214.36990 -215.24489 0.33832 -0.01418 0.08567
Local -4395.99792 -3980.96851 -1821.77043 -207.58691 584.52391 528.07253
n-local -85.18406 -88.99871 -97.14542 1.02389 -0.51985 -3.17358
augment 12.76186 13.77525 16.24582 -0.33139 -0.01553 0.88609
Kinetic 832.70793 847.43936 880.67142 -9.20544 0.75517 4.08879
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -5.2250190 2.1404884 -1.5603916 1.4986472 -1.3356954 -0.1857425
in kB -0.6976173 0.2857868 -0.2083353 0.2000915 -0.1783351 -0.0247994
external PRESSURE = -0.2067219 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.653E+02 -.923E+02 -.684E+02 0.645E+02 0.902E+02 0.717E+02 0.844E+00 0.113E+01 -.273E+01 0.288E-04 0.227E-04 -.199E-04
0.592E+02 0.122E+03 0.323E+01 -.602E+02 -.126E+03 -.216E+01 0.368E+00 0.270E+01 -.215E+01 -.184E-04 -.547E-04 -.547E-04
-.346E+02 -.808E+02 -.309E+02 0.362E+02 0.824E+02 0.314E+02 -.676E+00 -.817E+00 0.310E+00 0.390E-04 0.863E-04 -.753E-05
0.152E+03 0.119E+03 -.105E+03 -.158E+03 -.120E+03 0.108E+03 0.609E+01 0.983E+00 -.237E+01 -.427E-04 -.367E-04 0.815E-04
-.169E+03 -.106E+03 0.375E+02 0.173E+03 0.111E+03 -.385E+02 -.479E+01 -.491E+01 0.910E+00 0.122E-03 -.186E-03 0.856E-04
0.115E+03 -.177E+03 -.649E+01 -.118E+03 0.183E+03 0.721E+01 0.292E+01 -.620E+01 -.991E+00 0.139E-03 -.184E-03 0.793E-04
0.310E+02 0.209E+02 0.434E+02 -.337E+02 -.225E+02 -.473E+02 0.273E+01 0.147E+01 0.453E+01 0.896E-05 -.740E-05 -.155E-04
0.649E+01 -.515E+02 0.293E+02 -.721E+01 0.564E+02 -.327E+02 0.810E+00 -.449E+01 0.323E+01 0.790E-05 0.134E-04 -.927E-05
-.322E+02 -.109E+02 -.442E+02 0.352E+02 0.114E+02 0.483E+02 -.335E+01 -.515E+00 -.427E+01 -.153E-04 0.723E-05 -.515E-05
0.155E+02 0.719E+02 -.448E+02 -.154E+02 -.775E+02 0.479E+02 -.209E+00 0.514E+01 -.288E+01 0.257E-04 0.118E-04 0.104E-04
0.323E+02 -.243E+02 -.692E+02 -.335E+02 0.286E+02 0.732E+02 0.916E+00 -.430E+01 -.366E+01 0.224E-04 -.568E-04 -.246E-04
0.716E+02 0.263E+02 0.309E+02 -.760E+02 -.263E+02 -.349E+02 0.428E+01 -.138E+00 0.387E+01 0.861E-04 -.190E-05 0.559E-04
-.796E+02 0.106E+02 0.436E+01 0.846E+02 -.127E+02 -.431E+01 -.528E+01 0.184E+01 0.669E-02 0.228E-04 -.391E-04 0.324E-04
-.146E+02 -.424E+02 0.639E+02 0.137E+02 0.452E+02 -.692E+02 0.968E+00 -.256E+01 0.505E+01 0.323E-04 -.313E-04 0.186E-04
-.231E+02 -.582E+02 -.445E+02 0.227E+02 0.624E+02 0.492E+02 0.565E+00 -.376E+01 -.440E+01 0.478E-04 -.211E-04 0.331E-04
0.776E+02 -.192E+02 0.449E+01 -.829E+02 0.187E+02 -.489E+01 0.555E+01 0.139E+00 0.334E+00 0.144E-03 -.515E-04 0.333E-04
0.185E+01 -.495E+02 -.622E+02 -.347E+00 0.518E+02 0.678E+02 -.148E+01 -.188E+01 -.531E+01 0.221E-04 -.638E-04 -.490E-04
-.530E+01 -.639E+02 0.483E+02 0.732E+01 0.680E+02 -.527E+02 -.210E+01 -.341E+01 0.426E+01 0.243E-04 -.922E-04 0.864E-04
-.111E+03 0.242E+03 0.615E+01 0.136E+03 -.269E+03 -.183E+02 -.248E+02 0.272E+02 0.123E+02 -.319E-03 -.430E-04 0.669E-04
-.139E+03 0.113E+03 0.667E+02 0.142E+03 -.146E+03 -.737E+02 -.359E+01 0.338E+02 0.644E+01 0.520E-03 -.160E-03 -.627E-04
0.118E+03 -.176E+02 0.114E+03 -.131E+03 -.903E+01 -.126E+03 0.129E+02 0.276E+02 0.117E+02 -.188E-03 0.433E-05 0.114E-03
-----------------------------------------------------------------------------------------------
0.734E+01 -.691E+02 -.242E+02 0.568E-13 0.302E-13 -.284E-13 -.734E+01 0.691E+02 0.242E+02 0.710E-03 -.884E-03 0.449E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.38682 9.64249 10.57135 -0.028881 -0.987795 0.524328
23.55775 9.89993 9.34200 -0.638893 -1.171093 -1.071451
24.15319 10.99760 9.66614 0.871039 0.857709 0.819692
4.68189 7.90020 11.38393 0.361651 -0.305130 0.025677
8.85423 10.47188 9.70726 -0.329318 -0.299460 -0.040015
4.24677 11.40493 10.30548 0.359842 -0.506988 -0.273939
22.99793 9.61251 8.43305 0.015395 -0.067742 0.588037
24.00537 11.88063 9.04319 0.084694 0.382866 -0.135442
24.82854 11.11058 10.53550 -0.338304 -0.003649 -0.204907
4.71187 6.95630 11.91548 -0.162579 -0.458131 0.290773
4.51863 8.72155 12.08505 -0.269621 0.016735 0.372710
3.87165 7.91461 10.65225 -0.146273 -0.104728 -0.200639
9.89103 10.08908 9.70885 -0.347142 -0.291217 0.053347
8.66720 10.96472 8.74924 0.064402 0.211458 -0.171903
8.74411 11.18004 10.52681 0.130436 0.464079 0.208387
3.14341 11.35717 10.23618 0.280090 -0.339776 -0.069887
4.52437 11.76091 11.29605 0.026596 0.413403 0.294176
4.63282 12.05255 9.52324 -0.084323 0.650652 -0.137529
5.96711 8.04382 10.75611 0.208496 0.184409 0.228689
7.88658 9.41303 9.88498 0.113591 0.405415 -0.502435
4.85417 10.11155 10.09885 -0.170898 0.948983 -0.597668
-----------------------------------------------------------------------------------
total drift: 0.006597 0.003692 -0.001226
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.6182397220 eV
energy without entropy= -111.6240376274 energy(sigma->0) = -111.62017236
d Force = 0.5581268E-01[-0.102E-03, 0.112E+00] d Energy = 0.5500004E-01 0.813E-03
d Force =-0.5308239E+01[-0.537E+01,-0.524E+01] d Ewald =-0.5309785E+01 0.155E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1126452E+00 (-0.3477137E+01)
number of electron 53.9999931 magnetization 1.9999997
augmentation part 2.4255720 magnetization 0.0664720
free energy = -0.111730876700E+03 energy without entropy= -0.111736674605E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 2) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.6104927E-01 (-0.8060890E-01)
number of electron 53.9999931 magnetization 1.9999997
augmentation part 2.4327781 magnetization 0.0656993
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8155
0.8155
free energy = -0.111791925972E+03 energy without entropy= -0.111797723877E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 3) ---------------------------------------
eigenvalue-minimisations : 280
total energy-change (2. order) :-0.1563534E-03 (-0.2468621E-02)
number of electron 53.9999931 magnetization 1.9999997
augmentation part 2.4281458 magnetization 0.0662312
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0500
0.9931 1.1069
free energy = -0.111792082326E+03 energy without entropy= -0.111797880231E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 4) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.3229364E-03 (-0.7575922E-03)
number of electron 53.9999931 magnetization 1.9999997
augmentation part 2.4275738 magnetization 0.0658954
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2079
1.9734 0.9793 0.6710
free energy = -0.111792405262E+03 energy without entropy= -0.111798203167E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 5) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.1625600E-02 (-0.2371320E-03)
number of electron 53.9999931 magnetization 1.9999997
augmentation part 2.4284206 magnetization 0.0658986
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1417
2.2168 0.8502 0.8502 0.6497
free energy = -0.111794030862E+03 energy without entropy= -0.111799828767E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 6) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.5447441E-03 (-0.6099336E-04)
number of electron 53.9999931 magnetization 1.9999997
augmentation part 2.4283690 magnetization 0.0659254
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1646
2.3692 1.0569 1.0569 0.7199 0.6200
free energy = -0.111794575606E+03 energy without entropy= -0.111800373511E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 7) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.5130391E-03 (-0.1061959E-04)
number of electron 53.9999931 magnetization 1.9999997
augmentation part 2.4280922 magnetization 0.0659303
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1606
2.3388 1.2148 1.2148 0.7940 0.7940 0.6075
free energy = -0.111795088645E+03 energy without entropy= -0.111800886550E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 8) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.4694741E-03 (-0.3008923E-05)
number of electron 53.9999931 magnetization 1.9999997
augmentation part 2.4282935 magnetization 0.0659049
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2230
2.4788 1.8107 1.0836 0.9470 0.9470 0.6831 0.6112
free energy = -0.111795558119E+03 energy without entropy= -0.111801356024E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 9) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.3182050E-03 (-0.1730918E-05)
number of electron 53.9999931 magnetization 1.9999997
augmentation part 2.4283456 magnetization 0.0658864
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2016
2.5513 1.8538 1.0859 1.0859 0.8700 0.8700 0.6087 0.6870
free energy = -0.111795876324E+03 energy without entropy= -0.111801674229E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 10) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.2021634E-03 (-0.5708786E-06)
number of electron 53.9999931 magnetization 1.9999997
augmentation part 2.4283288 magnetization 0.0658900
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2519
2.6196 2.1127 1.3204 1.3204 0.9310 0.9310 0.7434 0.6817 0.6067
free energy = -0.111796078487E+03 energy without entropy= -0.111801876393E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 11) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.2468691E-03 (-0.1115763E-05)
number of electron 53.9999931 magnetization 1.9999996
augmentation part 2.4283064 magnetization 0.0658916
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2938
2.9856 2.4196 1.4458 1.4458 0.8982 0.8982 0.7964 0.7964 0.6126 0.6391
free energy = -0.111796325357E+03 energy without entropy= -0.111802123262E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 12) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1113075E-03 (-0.5783050E-06)
number of electron 53.9999931 magnetization 1.9999996
augmentation part 2.4283203 magnetization 0.0658863
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3488
3.6839 2.4709 1.5181 1.5181 0.9715 0.9715 0.8860 0.8860 0.6786 0.6057
0.6462
free energy = -0.111796436664E+03 energy without entropy= -0.111802234569E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 13) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.9817644E-04 (-0.5584615E-06)
number of electron 53.9999931 magnetization 1.9999996
augmentation part 2.4283480 magnetization 0.0658773
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4378
4.7403 2.5335 1.5763 1.5763 1.1660 1.1660 0.8846 0.8846 0.7984 0.6815
0.6068 0.6388
free energy = -0.111796534840E+03 energy without entropy= -0.111802332746E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 14) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.5041454E-04 (-0.2776745E-06)
number of electron 53.9999931 magnetization 1.9999996
augmentation part 2.4283587 magnetization 0.0658761
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4724
5.4178 2.5409 1.9122 1.2200 1.2200 1.2076 0.9662 0.9662 1.0491 0.7417
0.6051 0.6472 0.6472
free energy = -0.111796585255E+03 energy without entropy= -0.111802383160E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 15) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.3327528E-04 (-0.1470033E-06)
number of electron 53.9999931 magnetization 1.9999996
augmentation part 2.4283540 magnetization 0.0658768
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5242
6.1104 2.5291 2.1543 1.4666 1.4666 1.1533 1.1533 0.8838 0.8838 0.9110
0.7367 0.6050 0.6427 0.6427
free energy = -0.111796618530E+03 energy without entropy= -0.111802416436E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 16) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.2523592E-04 (-0.1065661E-06)
number of electron 53.9999931 magnetization 1.9999996
augmentation part 2.4283490 magnetization 0.0658775
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5989
6.9036 2.7449 2.4873 1.7603 1.2809 1.2809 1.3183 0.9283 0.9283 0.8788
0.8788 0.7145 0.6037 0.6412 0.6344
free energy = -0.111796643766E+03 energy without entropy= -0.111802441672E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 17) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1757828E-04 (-0.6656709E-07)
number of electron 53.9999931 magnetization 1.9999996
augmentation part 2.4283478 magnetization 0.0658777
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6296
7.3076 3.2817 2.4921 1.8647 1.2250 1.2250 1.3094 1.1259 1.1259 0.8939
0.8939 0.7555 0.7023 0.6034 0.6334 0.6334
free energy = -0.111796661344E+03 energy without entropy= -0.111802459250E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 18) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.8571702E-05 (-0.3147840E-07)
number of electron 53.9999931 magnetization 1.9999996
augmentation part 2.4283478 magnetization 0.0658777
free energy = -0.111796669916E+03 energy without entropy= -0.111802467822E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.1342 2 -59.0238 3 -58.8979 4 -59.3140 5 -59.7493
6 -59.8210 7 -42.6570 8 -42.2766 9 -42.4459 10 -41.8304
11 -41.8139 12 -41.6225 13 -42.0476 14 -42.0499 15 -42.0503
16 -42.0970 17 -42.0774 18 -42.0972 19 -80.1711 20 -80.6921
21 -80.7207
E-fermi : -4.3350 XC(G=0): -0.2881 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.6979 1.00000
2 -25.2374 1.00000
3 -24.6860 1.00000
4 -19.0437 1.00000
5 -17.2344 1.00000
6 -16.9319 1.00000
7 -16.3793 1.00000
8 -14.0321 1.00000
9 -13.2202 1.00000
10 -12.1205 1.00000
11 -11.6081 1.00000
12 -11.2413 1.00000
13 -11.2001 1.00000
14 -11.0201 1.00000
15 -10.9481 1.00000
16 -10.7929 1.00000
17 -10.4886 1.00000
18 -10.3846 1.00000
19 -10.0774 1.00000
20 -8.3413 1.00000
21 -7.5644 1.00000
22 -7.5448 1.00000
23 -7.3198 1.00000
24 -7.0715 1.00000
25 -6.8785 1.00000
26 -6.4858 1.00000
27 -5.5262 1.00000
28 -4.5034 1.00000
29 -1.0727 -0.00000
30 -0.7102 -0.00000
31 -0.4806 -0.00000
32 -0.3241 -0.00000
33 -0.2100 -0.00000
34 -0.0967 -0.00000
35 0.0879 -0.00000
36 0.1577 -0.00000
37 0.1730 -0.00000
38 0.2563 -0.00000
39 0.2630 -0.00000
40 0.2907 -0.00000
41 0.3270 -0.00000
42 0.3620 -0.00000
43 0.4057 -0.00000
44 0.4492 -0.00000
45 0.4842 -0.00000
46 0.5083 -0.00000
47 0.5482 -0.00000
48 0.5628 -0.00000
49 0.6064 -0.00000
50 0.6501 -0.00000
51 0.6511 -0.00000
52 0.6736 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5722 1.00000
2 -25.1037 1.00000
3 -24.5982 1.00000
4 -18.6524 1.00000
5 -17.1932 1.00000
6 -16.8976 1.00000
7 -16.3574 1.00000
8 -13.5757 1.00000
9 -13.0800 1.00000
10 -12.0428 1.00000
11 -11.5386 1.00000
12 -11.1526 1.00000
13 -10.9682 1.00000
14 -10.9269 1.00000
15 -10.8505 1.00000
16 -10.7469 1.00000
17 -10.3624 1.00000
18 -10.1698 1.00000
19 -10.0522 1.00000
20 -8.0568 1.00000
21 -7.4769 1.00000
22 -7.3823 1.00000
23 -7.2423 1.00000
24 -6.8665 1.00000
25 -6.8157 1.00000
26 -6.4071 1.00000
27 -3.0107 -0.00000
28 -2.8768 -0.00000
29 -0.7782 -0.00000
30 -0.4957 -0.00000
31 -0.3409 -0.00000
32 -0.1996 -0.00000
33 -0.1297 -0.00000
34 -0.0121 -0.00000
35 0.1663 -0.00000
36 0.1799 -0.00000
37 0.2614 -0.00000
38 0.2849 -0.00000
39 0.3499 -0.00000
40 0.3643 -0.00000
41 0.3852 -0.00000
42 0.4188 -0.00000
43 0.4803 -0.00000
44 0.5014 -0.00000
45 0.5206 -0.00000
46 0.5506 -0.00000
47 0.5598 -0.00000
48 0.5978 -0.00000
49 0.6515 -0.00000
50 0.6716 -0.00000
51 0.6795 -0.00000
52 0.7113 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.696 27.488 0.008 -0.006 0.001 0.014 -0.012 0.002
27.488 38.366 0.011 -0.009 0.002 0.019 -0.017 0.003
0.008 0.011 4.367 0.002 0.001 8.147 0.003 0.002
-0.006 -0.009 0.002 4.370 0.000 0.003 8.154 0.001
0.001 0.002 0.001 0.000 4.364 0.002 0.001 8.142
0.014 0.019 8.147 0.003 0.002 15.210 0.005 0.003
-0.012 -0.017 0.003 8.154 0.001 0.005 15.221 0.001
0.002 0.003 0.002 0.001 8.142 0.003 0.001 15.200
pseudopotential strength for first ion, spin component: 2
19.628 27.393 -0.006 -0.025 -0.003 -0.011 -0.047 -0.006
27.393 38.235 -0.008 -0.035 -0.004 -0.015 -0.066 -0.008
-0.006 -0.008 4.338 -0.005 -0.002 8.093 -0.009 -0.003
-0.025 -0.035 -0.005 4.335 -0.002 -0.009 8.088 -0.003
-0.003 -0.004 -0.002 -0.002 4.344 -0.003 -0.003 8.104
-0.011 -0.015 8.093 -0.009 -0.003 15.109 -0.016 -0.006
-0.047 -0.066 -0.009 8.088 -0.003 -0.016 15.101 -0.006
-0.006 -0.008 -0.003 -0.003 8.104 -0.006 -0.006 15.129
total augmentation occupancy for first ion, spin component: 1
9.796 -5.100 -1.930 -1.685 -0.681 0.713 0.571 0.254
-5.100 2.999 1.279 1.184 0.443 -0.419 -0.344 -0.149
-1.930 1.279 4.607 -0.515 -0.357 -1.416 0.220 0.155
-1.685 1.184 -0.515 2.505 -0.397 0.225 -0.632 0.158
-0.681 0.443 -0.357 -0.397 6.187 0.155 0.157 -2.055
0.713 -0.419 -1.416 0.225 0.155 0.471 -0.078 -0.057
0.571 -0.344 0.220 -0.632 0.157 -0.078 0.183 -0.057
0.254 -0.149 0.155 0.158 -2.055 -0.057 -0.057 0.709
total augmentation occupancy for first ion, spin component: 2
0.606 -0.415 -0.019 -0.032 -0.012 -0.018 -0.019 -0.003
-0.415 0.386 0.181 0.247 0.062 -0.004 -0.012 -0.003
-0.019 0.181 0.299 0.248 0.059 -0.050 -0.013 0.000
-0.032 0.247 0.248 0.420 0.075 -0.010 -0.050 -0.001
-0.012 0.062 0.059 0.075 0.140 0.000 -0.002 -0.056
-0.018 -0.004 -0.050 -0.010 0.000 0.014 -0.002 -0.002
-0.019 -0.012 -0.013 -0.050 -0.002 -0.002 0.009 -0.002
-0.003 -0.003 0.000 -0.001 -0.056 -0.002 -0.002 0.022
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1667.18013 1441.28710 172.77946 140.76328 -319.15840 -289.28759
Hartree 2141.86347 1978.30374 1071.17052 69.99775 -267.12068 -237.50971
E(xc) -214.23924 -214.22950 -215.09899 0.31979 0.02063 0.09511
Local -4361.07905 -3976.05344 -1831.60872 -202.19035 585.30739 525.11331
n-local -85.44219 -88.96366 -96.93660 0.97479 -0.60670 -3.18843
augment 12.87309 13.88126 16.32055 -0.26478 -0.01343 0.88069
Kinetic 832.37200 845.52305 879.78276 -8.20775 0.12079 3.75904
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -5.5276397 0.6926903 -2.6468686 1.3927314 -1.4503989 -0.1375783
in kB -0.7380216 0.0924844 -0.3533961 0.1859502 -0.1936497 -0.0183687
external PRESSURE = -0.3329778 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.624E+02 -.826E+02 -.693E+02 0.619E+02 0.811E+02 0.731E+02 0.818E+00 0.872E+00 -.321E+01 0.919E-04 0.833E-04 -.106E-03
0.557E+02 0.119E+03 0.711E+01 -.561E+02 -.122E+03 -.583E+01 0.152E+00 0.290E+01 -.180E+01 -.733E-04 0.183E-05 0.159E-04
-.318E+02 -.793E+02 -.318E+02 0.327E+02 0.808E+02 0.320E+02 -.869E+00 -.955E+00 -.539E+00 -.568E-04 0.742E-05 0.292E-04
0.152E+03 0.114E+03 -.103E+03 -.158E+03 -.115E+03 0.106E+03 0.613E+01 0.121E+01 -.248E+01 -.880E-04 -.210E-05 0.285E-04
-.170E+03 -.110E+03 0.351E+02 0.175E+03 0.115E+03 -.359E+02 -.492E+01 -.481E+01 0.915E+00 -.147E-03 -.139E-03 -.726E-05
0.117E+03 -.180E+03 -.103E+02 -.119E+03 0.186E+03 0.113E+02 0.310E+01 -.616E+01 -.103E+01 0.659E-04 -.765E-04 -.563E-04
0.322E+02 0.212E+02 0.424E+02 -.351E+02 -.228E+02 -.464E+02 0.296E+01 0.157E+01 0.447E+01 -.175E-04 0.161E-06 0.619E-05
0.632E+01 -.504E+02 0.290E+02 -.692E+01 0.545E+02 -.318E+02 0.755E+00 -.421E+01 0.310E+01 -.162E-04 -.295E-06 0.737E-05
-.323E+02 -.111E+02 -.450E+02 0.358E+02 0.117E+02 0.497E+02 -.350E+01 -.571E+00 -.450E+01 -.897E-05 -.113E-05 0.669E-05
0.154E+02 0.720E+02 -.445E+02 -.154E+02 -.778E+02 0.478E+02 -.287E+00 0.524E+01 -.288E+01 -.938E-05 -.173E-04 0.200E-05
0.325E+02 -.247E+02 -.676E+02 -.336E+02 0.287E+02 0.714E+02 0.945E+00 -.421E+01 -.355E+01 -.973E-06 -.387E-05 -.799E-05
0.705E+02 0.251E+02 0.316E+02 -.746E+02 -.250E+02 -.355E+02 0.414E+01 -.203E+00 0.390E+01 0.313E-05 -.396E-05 0.191E-05
-.800E+02 0.118E+02 0.408E+01 0.851E+02 -.141E+02 -.403E+01 -.529E+01 0.200E+01 -.102E-01 -.164E-04 -.141E-04 -.421E-05
-.154E+02 -.425E+02 0.639E+02 0.146E+02 0.452E+02 -.690E+02 0.897E+00 -.253E+01 0.503E+01 -.226E-04 -.991E-05 -.794E-05
-.238E+02 -.577E+02 -.441E+02 0.234E+02 0.616E+02 0.482E+02 0.427E+00 -.367E+01 -.422E+01 -.205E-04 -.103E-04 -.409E-05
0.780E+02 -.180E+02 0.422E+01 -.832E+02 0.174E+02 -.462E+01 0.552E+01 0.260E+00 0.324E+00 -.145E-04 -.496E-05 -.728E-05
0.284E+01 -.491E+02 -.616E+02 -.157E+01 0.512E+02 0.666E+02 -.129E+01 -.187E+01 -.508E+01 0.136E-04 -.109E-05 0.107E-04
-.404E+01 -.645E+02 0.474E+02 0.579E+01 0.684E+02 -.514E+02 -.193E+01 -.344E+01 0.413E+01 0.198E-04 -.169E-05 -.238E-04
-.111E+03 0.241E+03 0.271E+01 0.136E+03 -.268E+03 -.135E+02 -.250E+02 0.282E+02 0.110E+02 0.367E-04 0.156E-03 -.125E-03
-.133E+03 0.111E+03 0.693E+02 0.135E+03 -.144E+03 -.770E+02 -.321E+01 0.332E+02 0.732E+01 0.267E-04 -.103E-03 0.143E-04
0.110E+03 -.136E+02 0.116E+03 -.121E+03 -.126E+02 -.131E+03 0.119E+02 0.263E+02 0.136E+02 0.391E-04 -.188E-03 -.143E-04
-----------------------------------------------------------------------------------------------
0.863E+01 -.691E+02 -.244E+02 0.284E-13 -.888E-14 -.284E-13 -.862E+01 0.690E+02 0.244E+02 -.195E-03 -.329E-03 -.242E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.37570 9.61128 10.57277 0.281753 -0.621662 0.585215
23.56857 9.89585 9.32081 -0.232781 -0.514942 -0.514927
24.16012 10.99913 9.68123 0.045001 0.604312 -0.372313
4.67615 7.88413 11.39777 0.352314 0.017196 -0.178627
8.84493 10.47619 9.70679 -0.274539 0.142832 0.068502
4.26084 11.40889 10.29984 0.260841 0.203498 -0.053663
22.98036 9.59909 8.43940 0.053767 -0.003501 0.421408
24.01191 11.89417 9.03929 0.151816 -0.081441 0.264748
24.82153 11.11285 10.53873 -0.020335 -0.003006 0.202951
4.71365 6.94115 11.92139 -0.284797 -0.540030 0.382599
4.50439 8.71559 12.09895 -0.147731 -0.174109 0.201659
3.87537 7.91035 10.64647 -0.007827 -0.154944 -0.026554
9.86891 10.07224 9.71148 -0.174656 -0.262955 0.047537
8.67112 10.97046 8.74437 0.099860 0.235646 -0.100985
8.75377 11.20011 10.53230 0.095162 0.159015 -0.068475
3.15729 11.33779 10.23217 0.288735 -0.274957 -0.067570
4.52169 11.78150 11.30654 -0.016569 0.177275 -0.135129
4.62650 12.08271 9.51690 -0.176971 0.493195 0.088083
5.97734 8.01103 10.77742 -0.066727 0.394676 0.120206
7.87764 9.43354 9.86574 -0.350850 0.083612 -0.309716
4.87764 10.14801 10.07062 0.124533 0.120287 -0.554947
-----------------------------------------------------------------------------------
total drift: 0.003716 -0.019208 -0.033455
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.7966699162 eV
energy without entropy= -111.8024678216 energy(sigma->0) = -111.79860255
d Force = 0.1783783E+00[ 0.109E+00, 0.248E+00] d Energy = 0.1784302E+00-0.519E-04
d Force = 0.1456752E+02[ 0.149E+02, 0.142E+02] d Ewald = 0.1456708E+02 0.434E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.178430 1 .order -0.178378 -0.247884 -0.108873
(g-gl).g = 0.581E+00 g.g = 0.571E+00 gl.gl = 0.667E+00
g(Force) = 0.571E+00 g(Stress)= 0.000E+00 ortho = 0.433E-03
gamma = 0.87124
trial = 0.43402
opt step = 0.77394 (harmonic = 0.77394) maximal distance =0.06501170
next E = -111.839252 (d E = -0.22101)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.3425029E-02 (-0.2138979E+01)
number of electron 53.9999965 magnetization 1.9999996
augmentation part 2.4284541 magnetization 0.0653094
free energy = -0.111800086373E+03 energy without entropy= -0.111805884278E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 2) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) :-0.3583894E-01 (-0.4892683E-01)
number of electron 53.9999964 magnetization 1.9999996
augmentation part 2.4335181 magnetization 0.0648128
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8191
0.8191
free energy = -0.111835925317E+03 energy without entropy= -0.111841723223E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 3) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.3264553E-03 (-0.1485951E-02)
number of electron 53.9999964 magnetization 1.9999996
augmentation part 2.4303804 magnetization 0.0651874
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0456
1.0456 1.0456
free energy = -0.111836251773E+03 energy without entropy= -0.111842049678E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 4) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1202433E-03 (-0.5063174E-03)
number of electron 53.9999964 magnetization 1.9999996
augmentation part 2.4300301 magnetization 0.0649467
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2136
1.9871 0.9841 0.6697
free energy = -0.111836372016E+03 energy without entropy= -0.111842169921E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 5) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.9930137E-03 (-0.1520296E-03)
number of electron 53.9999964 magnetization 1.9999996
augmentation part 2.4306705 magnetization 0.0649842
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1332
2.2075 0.8303 0.8303 0.6647
free energy = -0.111837365030E+03 energy without entropy= -0.111843162935E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 6) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.3194587E-03 (-0.4274559E-04)
number of electron 53.9999964 magnetization 1.9999996
augmentation part 2.4306353 magnetization 0.0649962
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1623
2.3645 1.0543 1.0543 0.7171 0.6213
free energy = -0.111837684488E+03 energy without entropy= -0.111843482394E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 7) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.3462502E-03 (-0.7935281E-05)
number of electron 53.9999964 magnetization 1.9999996
augmentation part 2.4303930 magnetization 0.0649990
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1569
2.3360 1.2029 1.2029 0.7956 0.7956 0.6081
free energy = -0.111838030739E+03 energy without entropy= -0.111843828644E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 8) ---------------------------------------
eigenvalue-minimisations : 196
total energy-change (2. order) :-0.3218145E-03 (-0.1865478E-05)
number of electron 53.9999964 magnetization 1.9999995
augmentation part 2.4305317 magnetization 0.0649728
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2282
2.4812 1.8410 1.0661 0.9563 0.9563 0.6863 0.6100
free energy = -0.111838352553E+03 energy without entropy= -0.111844150459E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 9) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.2266084E-03 (-0.1447549E-05)
number of electron 53.9999964 magnetization 1.9999995
augmentation part 2.4306050 magnetization 0.0649597
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1894
2.5511 1.8507 1.0457 1.0457 0.8620 0.8620 0.6897 0.6087
free energy = -0.111838579162E+03 energy without entropy= -0.111844377067E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 10) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1212135E-03 (-0.4426112E-06)
number of electron 53.9999964 magnetization 1.9999995
augmentation part 2.4305920 magnetization 0.0649646
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2564
2.6228 1.9971 1.4892 1.2478 0.9436 0.9436 0.7800 0.6086 0.6749
free energy = -0.111838700375E+03 energy without entropy= -0.111844498280E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 11) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1868224E-03 (-0.8432548E-06)
number of electron 53.9999964 magnetization 1.9999995
augmentation part 2.4305531 magnetization 0.0649689
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2833
2.9064 2.3678 1.4334 1.4334 0.8943 0.8943 0.8206 0.8206 0.6144 0.6481
free energy = -0.111838887197E+03 energy without entropy= -0.111844685103E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 12) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.7064825E-04 (-0.4592977E-06)
number of electron 53.9999964 magnetization 1.9999995
augmentation part 2.4305600 magnetization 0.0649653
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3316
3.5148 2.4462 1.4705 1.4705 0.9771 0.9771 0.9184 0.9184 0.6993 0.6114
0.6443
free energy = -0.111838957846E+03 energy without entropy= -0.111844755751E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 13) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.6927671E-04 (-0.3701891E-06)
number of electron 53.9999964 magnetization 1.9999995
augmentation part 2.4305898 magnetization 0.0649604
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4426
4.7103 2.5244 1.5332 1.5332 1.2116 1.2116 0.9027 0.9027 0.8275 0.7072
0.6131 0.6339
free energy = -0.111839027122E+03 energy without entropy= -0.111844825028E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 14) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.4487700E-04 (-0.2931689E-06)
number of electron 53.9999964 magnetization 1.9999995
augmentation part 2.4306064 magnetization 0.0649585
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4687
5.3287 2.5564 1.8784 1.2672 1.2672 1.2917 0.9615 0.9615 0.8919 0.7803
0.6096 0.6618 0.6370
free energy = -0.111839071999E+03 energy without entropy= -0.111844869905E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 15) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.2196764E-04 (-0.1067064E-06)
number of electron 53.9999964 magnetization 1.9999995
augmentation part 2.4306043 magnetization 0.0649592
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5252
6.0742 2.5450 1.9346 1.6660 1.2812 1.2812 1.1778 0.9051 0.9051 0.9566
0.7327 0.6089 0.6419 0.6419
free energy = -0.111839093967E+03 energy without entropy= -0.111844891872E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 16) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.2042651E-04 (-0.9295864E-07)
number of electron 53.9999964 magnetization 1.9999995
augmentation part 2.4305966 magnetization 0.0649597
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6051
6.8711 2.6049 2.6049 1.8340 1.3327 1.3327 1.2504 0.9453 0.9453 0.8712
0.8712 0.7265 0.6551 0.6092 0.6228
free energy = -0.111839114394E+03 energy without entropy= -0.111844912299E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 17) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1331259E-04 (-0.5233061E-07)
number of electron 53.9999964 magnetization 1.9999995
augmentation part 2.4305955 magnetization 0.0649597
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6408
7.2593 3.3060 2.4940 1.6375 1.6375 1.3342 1.3342 1.0358 1.0358 0.9119
0.9119 0.7797 0.7039 0.6396 0.6070 0.6251
free energy = -0.111839127706E+03 energy without entropy= -0.111844925612E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 18) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.6540481E-05 (-0.2554571E-07)
number of electron 53.9999964 magnetization 1.9999995
augmentation part 2.4305955 magnetization 0.0649597
free energy = -0.111839134247E+03 energy without entropy= -0.111844932152E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.1717 2 -59.0464 3 -58.9310 4 -59.4157 5 -59.7321
6 -59.8440 7 -42.7181 8 -42.1436 9 -42.5889 10 -41.9581
11 -41.8492 12 -41.6715 13 -42.0250 14 -41.9887 15 -41.9328
16 -42.0470 17 -41.9517 18 -41.9946 19 -80.2660 20 -80.6844
21 -80.7705
E-fermi : -4.2737 XC(G=0): -0.2877 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.7625 1.00000
2 -25.3000 1.00000
3 -24.7735 1.00000
4 -18.9791 1.00000
5 -17.2272 1.00000
6 -16.8942 1.00000
7 -16.4235 1.00000
8 -14.0912 1.00000
9 -13.2552 1.00000
10 -12.1584 1.00000
11 -11.6582 1.00000
12 -11.2318 1.00000
13 -11.1064 1.00000
14 -11.0125 1.00000
15 -10.9321 1.00000
16 -10.8296 1.00000
17 -10.5840 1.00000
18 -10.4528 1.00000
19 -10.1305 1.00000
20 -8.3086 1.00000
21 -7.5974 1.00000
22 -7.5037 1.00000
23 -7.3658 1.00000
24 -7.0313 1.00000
25 -6.8801 1.00000
26 -6.5414 1.00000
27 -5.4888 1.00000
28 -4.4421 1.00000
29 -1.1273 -0.00000
30 -0.6418 -0.00000
31 -0.4657 -0.00000
32 -0.3276 -0.00000
33 -0.2064 -0.00000
34 -0.0999 -0.00000
35 0.0875 -0.00000
36 0.1570 -0.00000
37 0.1779 -0.00000
38 0.2582 -0.00000
39 0.2690 -0.00000
40 0.2867 -0.00000
41 0.3281 -0.00000
42 0.3619 -0.00000
43 0.4089 -0.00000
44 0.4552 -0.00000
45 0.4842 -0.00000
46 0.5100 -0.00000
47 0.5485 -0.00000
48 0.5626 -0.00000
49 0.6060 -0.00000
50 0.6502 -0.00000
51 0.6521 -0.00000
52 0.6748 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.6373 1.00000
2 -25.1713 1.00000
3 -24.6857 1.00000
4 -18.5860 1.00000
5 -17.1838 1.00000
6 -16.8588 1.00000
7 -16.3998 1.00000
8 -13.6332 1.00000
9 -13.1206 1.00000
10 -12.0823 1.00000
11 -11.5924 1.00000
12 -11.1362 1.00000
13 -10.9676 1.00000
14 -10.9051 1.00000
15 -10.7843 1.00000
16 -10.7659 1.00000
17 -10.4286 1.00000
18 -10.2628 1.00000
19 -10.1037 1.00000
20 -8.0314 1.00000
21 -7.5207 1.00000
22 -7.3510 1.00000
23 -7.2743 1.00000
24 -6.8303 1.00000
25 -6.8139 1.00000
26 -6.4663 1.00000
27 -2.9748 -0.00000
28 -2.8013 -0.00000
29 -0.8365 -0.00000
30 -0.4872 -0.00000
31 -0.3216 -0.00000
32 -0.2014 -0.00000
33 -0.1206 -0.00000
34 -0.0163 -0.00000
35 0.1689 -0.00000
36 0.1785 -0.00000
37 0.2650 -0.00000
38 0.2856 -0.00000
39 0.3503 -0.00000
40 0.3695 -0.00000
41 0.3848 -0.00000
42 0.4199 -0.00000
43 0.4840 -0.00000
44 0.5058 -0.00000
45 0.5218 -0.00000
46 0.5596 -0.00000
47 0.5649 -0.00000
48 0.5961 -0.00000
49 0.6523 -0.00000
50 0.6738 -0.00000
51 0.6786 -0.00000
52 0.7116 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.700 27.492 0.006 -0.007 0.000 0.010 -0.014 0.000
27.492 38.372 0.008 -0.010 0.000 0.014 -0.019 0.000
0.006 0.008 4.367 0.002 0.001 8.147 0.003 0.002
-0.007 -0.010 0.002 4.370 0.000 0.003 8.154 0.001
0.000 0.000 0.001 0.000 4.364 0.002 0.001 8.142
0.010 0.014 8.147 0.003 0.002 15.210 0.006 0.003
-0.014 -0.019 0.003 8.154 0.001 0.006 15.222 0.002
0.000 0.000 0.002 0.001 8.142 0.003 0.002 15.201
pseudopotential strength for first ion, spin component: 2
19.631 27.397 -0.007 -0.027 -0.004 -0.014 -0.050 -0.008
27.397 38.240 -0.010 -0.037 -0.006 -0.019 -0.070 -0.011
-0.007 -0.010 4.338 -0.005 -0.002 8.094 -0.009 -0.003
-0.027 -0.037 -0.005 4.335 -0.002 -0.009 8.087 -0.003
-0.004 -0.006 -0.002 -0.002 4.343 -0.003 -0.003 8.103
-0.014 -0.019 8.094 -0.009 -0.003 15.110 -0.016 -0.005
-0.050 -0.070 -0.009 8.087 -0.003 -0.016 15.099 -0.006
-0.008 -0.011 -0.003 -0.003 8.103 -0.005 -0.006 15.128
total augmentation occupancy for first ion, spin component: 1
9.746 -5.076 -1.812 -1.699 -0.665 0.666 0.571 0.247
-5.076 2.988 1.202 1.200 0.434 -0.391 -0.344 -0.146
-1.812 1.202 4.666 -0.606 -0.365 -1.440 0.254 0.159
-1.699 1.200 -0.606 2.536 -0.383 0.259 -0.642 0.152
-0.665 0.434 -0.365 -0.383 6.032 0.159 0.152 -1.999
0.666 -0.391 -1.440 0.259 0.159 0.480 -0.091 -0.059
0.571 -0.344 0.254 -0.642 0.152 -0.091 0.187 -0.055
0.247 -0.146 0.159 0.152 -1.999 -0.059 -0.055 0.688
total augmentation occupancy for first ion, spin component: 2
0.609 -0.421 -0.022 -0.037 -0.014 -0.017 -0.020 -0.003
-0.421 0.394 0.177 0.256 0.061 -0.004 -0.011 -0.003
-0.022 0.177 0.283 0.242 0.055 -0.049 -0.011 0.000
-0.037 0.256 0.242 0.434 0.074 -0.009 -0.049 -0.001
-0.014 0.061 0.055 0.074 0.136 0.001 -0.002 -0.054
-0.017 -0.004 -0.049 -0.009 0.001 0.014 -0.002 -0.002
-0.020 -0.011 -0.011 -0.049 -0.002 -0.002 0.009 -0.002
-0.003 -0.003 0.000 -0.001 -0.054 -0.002 -0.002 0.021
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1651.45413 1440.45147 177.42553 136.18410 -318.92083 -287.41651
Hartree 2129.82820 1975.02413 1073.60418 69.16839 -267.66628 -237.07792
E(xc) -214.11112 -214.09862 -214.96419 0.30470 0.04521 0.10112
Local -4333.32551 -3971.75776 -1839.07409 -197.60418 586.02369 523.06497
n-local -85.64606 -88.85736 -96.71306 0.96597 -0.68182 -3.20346
augment 12.96113 13.93576 16.36131 -0.21574 -0.00925 0.87501
Kinetic 832.15399 843.99589 878.90113 -7.50948 -0.34002 3.53759
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -5.7410872 -0.3623332 -3.5150431 1.2937688 -1.5493038 -0.1192056
in kB -0.7665200 -0.0483768 -0.4693102 0.1727373 -0.2068549 -0.0159157
external PRESSURE = -0.4280690 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.598E+02 -.752E+02 -.697E+02 0.595E+02 0.742E+02 0.739E+02 0.744E+00 0.712E+00 -.366E+01 0.744E-04 0.733E-04 -.746E-04
0.531E+02 0.116E+03 0.101E+02 -.530E+02 -.119E+03 -.863E+01 -.773E-02 0.307E+01 -.153E+01 -.608E-04 -.693E-05 0.150E-04
-.295E+02 -.779E+02 -.323E+02 0.299E+02 0.794E+02 0.322E+02 -.101E+01 -.106E+01 -.121E+01 -.460E-04 -.375E-06 0.358E-04
0.152E+03 0.110E+03 -.102E+03 -.158E+03 -.111E+03 0.104E+03 0.616E+01 0.138E+01 -.258E+01 -.547E-04 -.214E-04 0.275E-04
-.171E+03 -.112E+03 0.331E+02 0.176E+03 0.117E+03 -.339E+02 -.502E+01 -.473E+01 0.909E+00 -.987E-04 -.928E-04 -.133E-04
0.118E+03 -.182E+03 -.134E+02 -.121E+03 0.189E+03 0.146E+02 0.323E+01 -.610E+01 -.108E+01 0.491E-04 -.429E-04 -.483E-04
0.332E+02 0.214E+02 0.415E+02 -.362E+02 -.230E+02 -.456E+02 0.312E+01 0.164E+01 0.440E+01 -.138E-04 -.365E-06 0.640E-05
0.620E+01 -.496E+02 0.287E+02 -.671E+01 0.532E+02 -.312E+02 0.714E+00 -.401E+01 0.301E+01 -.140E-04 0.262E-06 0.635E-05
-.324E+02 -.112E+02 -.455E+02 0.363E+02 0.118E+02 0.508E+02 -.363E+01 -.619E+00 -.469E+01 -.107E-04 -.168E-05 0.504E-05
0.154E+02 0.720E+02 -.444E+02 -.154E+02 -.779E+02 0.477E+02 -.348E+00 0.532E+01 -.288E+01 -.668E-05 -.204E-04 0.499E-05
0.327E+02 -.249E+02 -.664E+02 -.337E+02 0.287E+02 0.700E+02 0.966E+00 -.415E+01 -.347E+01 -.221E-05 0.846E-06 0.117E-05
0.696E+02 0.241E+02 0.321E+02 -.735E+02 -.241E+02 -.358E+02 0.402E+01 -.250E+00 0.391E+01 -.341E-05 -.631E-05 -.178E-05
-.802E+02 0.128E+02 0.386E+01 0.854E+02 -.151E+02 -.379E+01 -.529E+01 0.212E+01 -.233E-01 -.179E-04 -.782E-05 -.313E-05
-.160E+02 -.425E+02 0.639E+02 0.153E+02 0.453E+02 -.689E+02 0.843E+00 -.251E+01 0.501E+01 -.158E-04 -.942E-05 -.113E-05
-.243E+02 -.574E+02 -.437E+02 0.240E+02 0.609E+02 0.475E+02 0.326E+00 -.360E+01 -.407E+01 -.138E-04 -.912E-05 -.647E-05
0.782E+02 -.170E+02 0.401E+01 -.834E+02 0.164E+02 -.439E+01 0.549E+01 0.355E+00 0.316E+00 -.424E-05 -.172E-05 -.488E-05
0.359E+01 -.487E+02 -.612E+02 -.247E+01 0.506E+02 0.656E+02 -.115E+01 -.187E+01 -.491E+01 0.859E-05 -.276E-06 0.388E-05
-.305E+01 -.649E+02 0.466E+02 0.459E+01 0.687E+02 -.504E+02 -.179E+01 -.344E+01 0.401E+01 0.132E-04 -.441E-05 -.132E-04
-.111E+03 0.239E+03 0.180E+00 0.136E+03 -.267E+03 -.100E+02 -.252E+02 0.288E+02 0.987E+01 0.640E-04 0.504E-04 -.519E-04
-.128E+03 0.110E+03 0.713E+02 0.130E+03 -.143E+03 -.794E+02 -.284E+01 0.327E+02 0.804E+01 0.409E-04 -.298E-04 -.281E-04
0.103E+03 -.107E+02 0.119E+03 -.113E+03 -.151E+02 -.134E+03 0.108E+02 0.252E+02 0.151E+02 0.432E-04 -.598E-04 -.488E-04
-----------------------------------------------------------------------------------------------
0.980E+01 -.689E+02 -.245E+02 -.568E-13 0.338E-13 -.568E-13 -.980E+01 0.689E+02 0.244E+02 -.696E-04 -.191E-03 -.189E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.36699 9.58683 10.57388 0.502844 -0.303171 0.587441
23.57705 9.89266 9.30421 0.065750 -0.014392 -0.078027
24.16555 11.00034 9.69305 -0.610914 0.369971 -1.336704
4.67165 7.87154 11.40861 0.337230 0.259933 -0.342805
8.83765 10.47956 9.70643 -0.197912 0.493932 0.135214
4.27186 11.41200 10.29541 0.123818 0.788183 0.106950
22.96659 9.58858 8.44438 0.086639 0.046042 0.311579
24.01703 11.90478 9.03625 0.197170 -0.404428 0.554107
24.81604 11.11463 10.54125 0.257486 0.002506 0.557752
4.71504 6.92928 11.92601 -0.377111 -0.611291 0.453905
4.49324 8.71092 12.10984 -0.052904 -0.322920 0.074819
3.87829 7.90702 10.64194 0.100254 -0.199711 0.115503
9.85159 10.05905 9.71355 -0.045195 -0.238725 0.044681
8.67418 10.97495 8.74056 0.129150 0.251787 -0.044031
8.76134 11.21582 10.53659 0.060456 -0.074375 -0.273697
3.16816 11.32261 10.22903 0.300536 -0.218125 -0.063011
4.51960 11.79762 11.31476 -0.035456 -0.006428 -0.448659
4.62156 12.10634 9.51194 -0.247673 0.357600 0.265087
5.98535 7.98535 10.79410 -0.264217 0.545100 0.031948
7.87064 9.44960 9.85068 -0.752442 -0.187541 -0.135410
4.89602 10.17656 10.04851 0.422492 -0.533946 -0.516641
-----------------------------------------------------------------------------------
total drift: 0.003475 -0.007731 -0.048070
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.8391342467 eV
energy without entropy= -111.8449321520 energy(sigma->0) = -111.84106688
d Force = 0.4252699E-01[-0.215E-03, 0.853E-01] d Energy = 0.4246433E-01 0.627E-04
d Force = 0.1191527E+02[ 0.121E+02, 0.117E+02] d Ewald = 0.1191545E+02-0.178E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.5593853E-01 (-0.3719901E+01)
number of electron 54.0000019 magnetization 1.9999995
augmentation part 2.4278323 magnetization 0.0643675
free energy = -0.111895066236E+03 energy without entropy= -0.111900864141E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 2) ---------------------------------------
eigenvalue-minimisations : 260
total energy-change (2. order) :-0.7149475E-01 (-0.8975811E-01)
number of electron 54.0000019 magnetization 1.9999994
augmentation part 2.4336036 magnetization 0.0641599
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7999
0.7999
free energy = -0.111966560983E+03 energy without entropy= -0.111972358889E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 3) ---------------------------------------
eigenvalue-minimisations : 288
total energy-change (2. order) : 0.1166686E-02 (-0.1948477E-02)
number of electron 54.0000019 magnetization 1.9999994
augmentation part 2.4296499 magnetization 0.0644549
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1753
0.8936 1.4570
free energy = -0.111965394297E+03 energy without entropy= -0.111971192203E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 4) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) : 0.8429394E-03 (-0.1411897E-02)
number of electron 54.0000019 magnetization 1.9999994
augmentation part 2.4279060 magnetization 0.0644372
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2048
2.0198 0.9297 0.6648
free energy = -0.111964551358E+03 energy without entropy= -0.111970349263E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 5) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.1737320E-02 (-0.2867832E-03)
number of electron 54.0000019 magnetization 1.9999994
augmentation part 2.4288164 magnetization 0.0644090
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1791
2.1835 0.9465 0.9465 0.6399
free energy = -0.111966288678E+03 energy without entropy= -0.111972086584E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 6) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.6653079E-03 (-0.9077485E-04)
number of electron 54.0000019 magnetization 1.9999994
augmentation part 2.4291089 magnetization 0.0644051
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1593
2.3624 1.0416 1.0416 0.7193 0.6318
free energy = -0.111966953986E+03 energy without entropy= -0.111972751891E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 7) ---------------------------------------
eigenvalue-minimisations : 288
total energy-change (2. order) :-0.3014028E-03 (-0.9200414E-05)
number of electron 54.0000019 magnetization 1.9999993
augmentation part 2.4290132 magnetization 0.0643996
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1912
2.3600 1.2534 1.2534 0.8344 0.8344 0.6118
free energy = -0.111967255389E+03 energy without entropy= -0.111973053294E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 8) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.4706912E-03 (-0.6637851E-05)
number of electron 54.0000019 magnetization 1.9999993
augmentation part 2.4290780 magnetization 0.0643906
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2048
2.4823 1.7085 1.1509 0.8948 0.8948 0.6811 0.6209
free energy = -0.111967726080E+03 energy without entropy= -0.111973523985E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 9) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.2627069E-03 (-0.1508228E-05)
number of electron 54.0000019 magnetization 1.9999993
augmentation part 2.4290840 magnetization 0.0643948
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1901
2.5609 1.8748 0.9059 0.9059 1.0356 0.9303 0.6115 0.6956
free energy = -0.111967988787E+03 energy without entropy= -0.111973786692E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 10) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1927043E-03 (-0.1972646E-05)
number of electron 54.0000019 magnetization 1.9999993
augmentation part 2.4291207 magnetization 0.0643970
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1968
2.5796 1.9899 1.1456 1.1456 0.9092 0.9092 0.8071 0.6108 0.6741
free energy = -0.111968181491E+03 energy without entropy= -0.111973979397E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 11) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1854544E-03 (-0.4677510E-06)
number of electron 54.0000019 magnetization 1.9999993
augmentation part 2.4291355 magnetization 0.0643955
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2844
2.7120 2.4665 1.4611 1.4611 0.9217 0.9217 0.8171 0.8171 0.6503 0.6155
free energy = -0.111968366946E+03 energy without entropy= -0.111974164851E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 12) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.2030562E-03 (-0.8553888E-06)
number of electron 54.0000019 magnetization 1.9999993
augmentation part 2.4291434 magnetization 0.0643936
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3266
3.5508 2.5166 1.7013 1.2252 0.9189 0.9189 0.9035 0.9035 0.6713 0.6713
0.6112
free energy = -0.111968570002E+03 energy without entropy= -0.111974367907E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 13) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.7245348E-04 (-0.2467486E-06)
number of electron 54.0000019 magnetization 1.9999992
augmentation part 2.4291334 magnetization 0.0643953
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3398
3.9461 2.4903 1.6119 1.2358 1.2358 0.9265 0.9265 0.9607 0.8318 0.6771
0.6177 0.6177
free energy = -0.111968642455E+03 energy without entropy= -0.111974440361E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 14) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.6660096E-04 (-0.1858398E-06)
number of electron 54.0000019 magnetization 1.9999992
augmentation part 2.4291226 magnetization 0.0643974
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4506
4.8035 2.3814 2.2788 1.7546 1.2714 0.9127 0.9127 0.9441 0.9441 0.7352
0.6852 0.6172 0.6172
free energy = -0.111968709056E+03 energy without entropy= -0.111974506962E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 15) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.4811334E-04 (-0.1734961E-06)
number of electron 54.0000019 magnetization 1.9999992
augmentation part 2.4291228 magnetization 0.0643969
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4816
5.4876 2.5738 2.4114 1.5862 1.3129 0.9146 0.9146 1.0326 1.0326 0.7930
0.7930 0.6098 0.6399 0.6399
free energy = -0.111968757170E+03 energy without entropy= -0.111974555075E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 16) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1316034E-04 (-0.4004732E-07)
number of electron 54.0000019 magnetization 1.9999992
augmentation part 2.4291281 magnetization 0.0643962
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5240
6.1104 2.7821 2.3563 1.5910 1.5910 0.9177 0.9177 1.1800 0.9703 0.9703
0.8501 0.7313 0.6124 0.6416 0.6371
free energy = -0.111968770330E+03 energy without entropy= -0.111974568235E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 17) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1704891E-04 (-0.4952181E-07)
number of electron 54.0000019 magnetization 1.9999992
augmentation part 2.4291343 magnetization 0.0643958
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5703
6.7514 3.0917 2.4589 1.6950 1.6950 1.2365 0.9181 0.9181 1.0494 1.0494
0.8426 0.8426 0.6923 0.6490 0.6151 0.6200
free energy = -0.111968787379E+03 energy without entropy= -0.111974585284E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 18) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.7124651E-05 (-0.1901982E-07)
number of electron 54.0000019 magnetization 1.9999992
augmentation part 2.4291343 magnetization 0.0643958
free energy = -0.111968794503E+03 energy without entropy= -0.111974592409E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.1206 2 -59.0447 3 -58.9368 4 -59.5200 5 -59.7652
6 -59.8108 7 -42.8072 8 -42.3311 9 -42.2986 10 -41.7973
11 -41.8528 12 -41.7013 13 -41.9534 14 -41.9802 15 -42.0180
16 -41.9883 17 -41.9930 18 -41.9911 19 -80.4056 20 -80.6752
21 -80.6303
E-fermi : -4.2002 XC(G=0): -0.2917 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.6747 1.00000
2 -25.1802 1.00000
3 -24.8971 1.00000
4 -18.9454 1.00000
5 -17.2343 1.00000
6 -16.8691 1.00000
7 -16.4467 1.00000
8 -14.1038 1.00000
9 -13.2236 1.00000
10 -12.1001 1.00000
11 -11.6570 1.00000
12 -11.1961 1.00000
13 -11.1642 1.00000
14 -10.9636 1.00000
15 -10.8740 1.00000
16 -10.8202 1.00000
17 -10.4729 1.00000
18 -10.4725 1.00000
19 -10.1996 1.00000
20 -8.3400 1.00000
21 -7.6361 1.00000
22 -7.5005 1.00000
23 -7.3901 1.00000
24 -7.0111 1.00000
25 -6.8664 1.00000
26 -6.5949 1.00000
27 -5.5114 1.00000
28 -4.3686 1.00000
29 -1.1475 -0.00000
30 -0.5817 -0.00000
31 -0.3937 -0.00000
32 -0.3116 -0.00000
33 -0.1828 -0.00000
34 -0.1030 -0.00000
35 0.0810 -0.00000
36 0.1541 -0.00000
37 0.1945 -0.00000
38 0.2550 -0.00000
39 0.2751 -0.00000
40 0.2954 -0.00000
41 0.3240 -0.00000
42 0.3531 -0.00000
43 0.4105 -0.00000
44 0.4510 -0.00000
45 0.4773 -0.00000
46 0.5015 -0.00000
47 0.5464 -0.00000
48 0.5559 -0.00000
49 0.6070 -0.00000
50 0.6465 -0.00000
51 0.6525 -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 -25.5610 1.00000
2 -25.0564 1.00000
3 -24.7974 1.00000
4 -18.5470 1.00000
5 -17.1944 1.00000
6 -16.8345 1.00000
7 -16.4225 1.00000
8 -13.6341 1.00000
9 -13.0942 1.00000
10 -12.0279 1.00000
11 -11.5886 1.00000
12 -11.0689 1.00000
13 -10.9204 1.00000
14 -10.8660 1.00000
15 -10.8530 1.00000
16 -10.7787 1.00000
17 -10.4458 1.00000
18 -10.1732 1.00000
19 -10.1642 1.00000
20 -8.0632 1.00000
21 -7.5605 1.00000
22 -7.3386 1.00000
23 -7.3081 1.00000
24 -6.8091 1.00000
25 -6.7900 1.00000
26 -6.5298 1.00000
27 -2.9768 -0.00000
28 -2.7005 -0.00000
29 -0.8564 -0.00000
30 -0.4767 -0.00000
31 -0.2842 -0.00000
32 -0.1961 -0.00000
33 -0.0797 -0.00000
34 -0.0178 -0.00000
35 0.1620 -0.00000
36 0.1790 -0.00000
37 0.2727 -0.00000
38 0.2904 -0.00000
39 0.3411 -0.00000
40 0.3711 -0.00000
41 0.3828 -0.00000
42 0.4186 -0.00000
43 0.4775 -0.00000
44 0.5085 -0.00000
45 0.5201 -0.00000
46 0.5628 -0.00000
47 0.5708 -0.00000
48 0.5985 -0.00000
49 0.6431 -0.00000
50 0.6747 -0.00000
51 0.6831 -0.00000
52 0.7107 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.696 27.487 0.003 -0.006 0.000 0.005 -0.012 -0.000
27.487 38.364 0.004 -0.009 0.000 0.007 -0.017 -0.000
0.003 0.004 4.367 0.002 0.001 8.148 0.004 0.002
-0.006 -0.009 0.002 4.370 0.000 0.004 8.153 0.000
0.000 0.000 0.001 0.000 4.365 0.002 0.000 8.143
0.005 0.007 8.148 0.004 0.002 15.211 0.007 0.004
-0.012 -0.017 0.004 8.153 0.000 0.007 15.221 0.001
-0.000 -0.000 0.002 0.000 8.143 0.004 0.001 15.202
pseudopotential strength for first ion, spin component: 2
19.627 27.392 -0.010 -0.027 -0.004 -0.018 -0.050 -0.007
27.392 38.233 -0.014 -0.037 -0.006 -0.025 -0.070 -0.010
-0.010 -0.014 4.339 -0.005 -0.001 8.095 -0.009 -0.002
-0.027 -0.037 -0.005 4.334 -0.002 -0.009 8.087 -0.004
-0.004 -0.006 -0.001 -0.002 4.343 -0.002 -0.004 8.103
-0.018 -0.025 8.095 -0.009 -0.002 15.114 -0.016 -0.004
-0.050 -0.070 -0.009 8.087 -0.004 -0.016 15.098 -0.007
-0.007 -0.010 -0.002 -0.004 8.103 -0.004 -0.007 15.127
total augmentation occupancy for first ion, spin component: 1
9.965 -5.204 -1.933 -1.805 -0.443 0.714 0.611 0.161
-5.204 3.057 1.270 1.267 0.295 -0.421 -0.366 -0.095
-1.933 1.270 4.917 -0.715 -0.244 -1.537 0.297 0.112
-1.805 1.267 -0.715 2.686 -0.485 0.299 -0.694 0.191
-0.443 0.295 -0.244 -0.485 5.918 0.112 0.191 -1.956
0.714 -0.421 -1.537 0.299 0.112 0.516 -0.106 -0.042
0.611 -0.366 0.297 -0.694 0.191 -0.106 0.206 -0.070
0.161 -0.095 0.112 0.191 -1.956 -0.042 -0.070 0.672
total augmentation occupancy for first ion, spin component: 2
0.608 -0.419 -0.025 -0.037 -0.008 -0.014 -0.022 -0.004
-0.419 0.390 0.171 0.262 0.053 -0.005 -0.010 -0.002
-0.025 0.171 0.271 0.241 0.050 -0.050 -0.009 -0.001
-0.037 0.262 0.241 0.461 0.069 -0.008 -0.051 -0.001
-0.008 0.053 0.050 0.069 0.131 -0.000 -0.001 -0.052
-0.014 -0.005 -0.050 -0.008 -0.000 0.015 -0.003 -0.002
-0.022 -0.010 -0.009 -0.051 -0.001 -0.003 0.009 -0.002
-0.004 -0.002 -0.001 -0.001 -0.052 -0.002 -0.002 0.021
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1627.53159 1441.46558 189.21636 142.93552 -321.97888 -290.44678
Hartree 2114.86280 1973.46451 1079.42256 71.59463 -270.37187 -236.90603
E(xc) -214.00678 -213.98251 -214.82263 0.30456 0.06667 0.10882
Local -4295.66417 -3971.00411 -1856.32340 -206.18953 592.26015 525.29026
n-local -85.66205 -88.33459 -96.31373 1.17922 -0.75898 -3.33969
augment 13.08855 13.95490 16.31730 -0.23564 -0.03515 0.86976
Kinetic 832.74395 841.90709 877.51837 -7.92409 -0.80100 3.59703
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -6.1619634 -1.5849844 -4.0410233 1.6646727 -1.6190646 -0.8266341
in kB -0.8227132 -0.2116188 -0.5395363 0.2222584 -0.2161690 -0.1103679
external PRESSURE = -0.5246228 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.555E+02 -.707E+02 -.760E+02 0.556E+02 0.699E+02 0.801E+02 0.153E+00 0.145E+01 -.363E+01 0.949E-04 -.396E-04 0.706E-04
0.486E+02 0.116E+03 0.108E+02 -.482E+02 -.119E+03 -.931E+01 -.167E+00 0.315E+01 -.117E+01 -.518E-04 0.429E-05 0.140E-04
-.287E+02 -.772E+02 -.339E+02 0.291E+02 0.784E+02 0.344E+02 -.420E+00 -.149E+01 -.690E+00 -.588E-04 0.327E-04 0.137E-04
0.154E+03 0.108E+03 -.101E+03 -.161E+03 -.110E+03 0.104E+03 0.626E+01 0.112E+01 -.237E+01 0.139E-03 -.206E-04 -.149E-04
-.170E+03 -.112E+03 0.300E+02 0.175E+03 0.117E+03 -.308E+02 -.496E+01 -.498E+01 0.694E+00 -.189E-05 0.471E-04 0.166E-04
0.114E+03 -.179E+03 -.166E+02 -.118E+03 0.185E+03 0.178E+02 0.313E+01 -.617E+01 -.125E+01 -.524E-05 0.229E-03 0.874E-04
0.347E+02 0.220E+02 0.405E+02 -.381E+02 -.238E+02 -.449E+02 0.339E+01 0.173E+01 0.437E+01 -.114E-04 0.204E-05 0.631E-05
0.568E+01 -.508E+02 0.286E+02 -.630E+01 0.553E+02 -.316E+02 0.667E+00 -.437E+01 0.315E+01 -.144E-04 0.220E-05 0.932E-05
-.309E+02 -.105E+02 -.449E+02 0.338E+02 0.109E+02 0.490E+02 -.327E+01 -.509E+00 -.436E+01 -.163E-04 0.421E-05 0.726E-05
0.158E+02 0.707E+02 -.436E+02 -.159E+02 -.757E+02 0.463E+02 -.271E+00 0.500E+01 -.272E+01 0.178E-04 -.308E-04 0.675E-05
0.334E+02 -.248E+02 -.656E+02 -.344E+02 0.284E+02 0.690E+02 0.105E+01 -.403E+01 -.346E+01 0.224E-04 0.745E-05 0.916E-05
0.691E+02 0.236E+02 0.323E+02 -.729E+02 -.235E+02 -.361E+02 0.398E+01 -.242E+00 0.390E+01 0.176E-04 -.136E-04 0.259E-05
-.795E+02 0.145E+02 0.363E+01 0.844E+02 -.168E+02 -.355E+01 -.510E+01 0.228E+01 -.225E-01 0.259E-04 -.350E-05 0.397E-05
-.171E+02 -.422E+02 0.637E+02 0.165E+02 0.449E+02 -.687E+02 0.731E+00 -.246E+01 0.502E+01 -.268E-05 0.645E-05 0.263E-05
-.251E+02 -.571E+02 -.437E+02 0.249E+02 0.607E+02 0.476E+02 0.188E+00 -.367E+01 -.411E+01 -.293E-05 0.985E-05 0.110E-04
0.784E+02 -.148E+02 0.387E+01 -.835E+02 0.141E+02 -.425E+01 0.546E+01 0.623E+00 0.337E+00 0.659E-04 0.234E-04 0.193E-04
0.433E+01 -.480E+02 -.613E+02 -.318E+01 0.498E+02 0.659E+02 -.106E+01 -.189E+01 -.499E+01 0.540E-05 -.577E-05 -.379E-04
-.172E+01 -.653E+02 0.459E+02 0.320E+01 0.692E+02 -.497E+02 -.166E+01 -.354E+01 0.404E+01 0.397E-05 -.245E-04 0.529E-04
-.111E+03 0.240E+03 -.348E+01 0.137E+03 -.269E+03 -.588E+01 -.254E+02 0.294E+02 0.930E+01 0.129E-03 -.801E-05 0.350E-04
-.127E+03 0.106E+03 0.777E+02 0.130E+03 -.137E+03 -.880E+02 -.313E+01 0.313E+02 0.102E+02 -.175E-03 0.161E-04 0.462E-04
0.989E+02 -.136E+02 0.124E+03 -.108E+03 -.996E+01 -.141E+03 0.101E+02 0.232E+02 0.174E+02 0.127E-03 0.302E-03 0.387E-04
-----------------------------------------------------------------------------------------------
0.103E+02 -.659E+02 -.297E+02 0.142E-13 -.105E-12 -.284E-13 -.103E+02 0.658E+02 0.297E+02 0.309E-03 0.540E-03 0.401E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.36882 9.55045 10.58943 0.251974 0.630186 0.453444
23.58872 9.88851 9.28260 0.253301 0.379909 0.298352
24.15720 11.01073 9.67472 0.054420 -0.302140 -0.168503
4.67447 7.86288 11.41318 0.063488 -0.388807 0.147707
8.82421 10.49553 9.70927 0.014668 0.015216 -0.135797
4.28795 11.43478 10.29275 0.020813 0.188284 -0.099903
22.95234 9.57720 8.45783 -0.031795 -0.058328 0.004384
24.02790 11.90759 9.04604 0.043550 0.094713 0.147082
24.81575 11.11681 10.55776 -0.321230 -0.110471 -0.272173
4.70755 6.90038 11.94250 -0.411841 0.056638 0.072391
4.47871 8.69755 12.12459 0.054335 -0.381324 -0.060998
3.88419 7.89823 10.63937 0.167646 -0.199407 0.163573
9.82992 10.03760 9.71708 -0.205844 -0.048191 0.050233
8.68096 10.98639 8.73496 0.107898 0.237704 0.065809
8.77179 11.23270 10.53507 -0.074695 -0.086969 -0.172826
3.18836 11.29930 10.22377 0.304020 -0.078304 -0.041161
4.51625 11.81662 11.31365 0.089381 -0.069050 -0.365575
4.60969 12.14306 9.51247 -0.177687 0.332827 0.250330
5.98847 7.96805 10.81470 -0.308158 0.176637 -0.054086
7.84410 9.46415 9.82950 -0.462041 -0.028187 -0.096941
4.92809 10.19756 10.00974 0.567797 -0.360935 -0.185342
-----------------------------------------------------------------------------------
total drift: 0.000791 -0.020924 -0.039498
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.9687945035 eV
energy without entropy= -111.9745924088 energy(sigma->0) = -111.97072714
d Force = 0.1298864E+00[ 0.497E-01, 0.210E+00] d Energy = 0.1296603E+00 0.226E-03
d Force = 0.1111402E+02[ 0.117E+02, 0.105E+02] d Ewald = 0.1111777E+02-0.375E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.129660 1 .order -0.129886 -0.210109 -0.049663
(g-gl).g = 0.459E+00 g.g = 0.419E+00 gl.gl = 0.571E+00
g(Force) = 0.419E+00 g(Stress)= 0.000E+00 ortho =-0.632E-03
gamma = 0.80446
trial = 0.50201
opt step = 0.65739 (harmonic = 0.65739) maximal distance =0.04809174
next E = -111.976707 (d E = -0.13757)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1038023E-02 (-0.3571756E+00)
number of electron 54.0000021 magnetization 1.9999992
augmentation part 2.4281342 magnetization 0.0643113
free energy = -0.111969825402E+03 energy without entropy= -0.111975623307E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 2) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) :-0.6323490E-02 (-0.8206957E-02)
number of electron 54.0000021 magnetization 1.9999992
augmentation part 2.4285457 magnetization 0.0642721
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8012
0.8012
free energy = -0.111976148892E+03 energy without entropy= -0.111981946797E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 3) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) : 0.7721109E-04 (-0.1735477E-03)
number of electron 54.0000021 magnetization 1.9999992
augmentation part 2.4280515 magnetization 0.0642929
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1868
0.8962 1.4775
free energy = -0.111976071681E+03 energy without entropy= -0.111981869586E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 4) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) : 0.1856183E-03 (-0.1721748E-03)
number of electron 54.0000021 magnetization 1.9999992
augmentation part 2.4280593 magnetization 0.0642681
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2021
2.0263 0.9224 0.6575
free energy = -0.111975886063E+03 energy without entropy= -0.111981683968E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 5) ---------------------------------------
eigenvalue-minimisations : 280
total energy-change (2. order) :-0.2190711E-03 (-0.3014458E-04)
number of electron 54.0000021 magnetization 1.9999992
augmentation part 2.4282168 magnetization 0.0642857
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1733
2.1753 0.9317 0.9317 0.6544
free energy = -0.111976105134E+03 energy without entropy= -0.111981903039E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 6) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.8940498E-04 (-0.1755658E-04)
number of electron 54.0000021 magnetization 1.9999992
augmentation part 2.4281956 magnetization 0.0643140
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1542
2.3717 1.0170 1.0170 0.7319 0.6333
free energy = -0.111976194539E+03 energy without entropy= -0.111981992444E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 7) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.4121595E-04 (-0.1847430E-05)
number of electron 54.0000021 magnetization 1.9999992
augmentation part 2.4282121 magnetization 0.0643061
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1418
2.3477 1.0999 1.0999 0.8433 0.8433 0.6168
free energy = -0.111976235755E+03 energy without entropy= -0.111982033660E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 8) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.5985436E-04 (-0.1308683E-05)
number of electron 54.0000021 magnetization 1.9999992
augmentation part 2.4282313 magnetization 0.0643024
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1876
2.4626 1.4186 1.2800 0.9221 0.9221 0.6890 0.6190
free energy = -0.111976295609E+03 energy without entropy= -0.111982093514E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 9) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.5506086E-04 (-0.2452676E-06)
number of electron 54.0000021 magnetization 1.9999992
augmentation part 2.4282192 magnetization 0.0643056
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1717
2.5368 1.8165 0.8849 0.8849 1.1165 0.8107 0.6094 0.7143
free energy = -0.111976350670E+03 energy without entropy= -0.111982148575E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 10) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.3192629E-04 (-0.2133842E-06)
number of electron 54.0000021 magnetization 1.9999992
augmentation part 2.4282204 magnetization 0.0643055
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2035
2.5376 1.9850 1.1607 1.1607 0.9262 0.9262 0.8418 0.6126 0.6809
free energy = -0.111976382596E+03 energy without entropy= -0.111982180502E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 11) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.4317647E-04 (-0.1108422E-06)
number of electron 54.0000021 magnetization 1.9999992
augmentation part 2.4282318 magnetization 0.0643036
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2548
2.6895 2.3604 1.4155 1.4155 0.9065 0.9065 0.7884 0.7884 0.6187 0.6585
free energy = -0.111976425773E+03 energy without entropy= -0.111982223678E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 12) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.2895743E-04 (-0.9451545E-07)
number of electron 54.0000021 magnetization 1.9999992
augmentation part 2.4282347 magnetization 0.0643046
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3264
3.5242 2.4757 1.6600 0.9322 0.9322 1.2342 0.9297 0.9297 0.6122 0.6802
0.6802
free energy = -0.111976454730E+03 energy without entropy= -0.111982252636E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 13) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1389407E-04 (-0.3641256E-07)
number of electron 54.0000021 magnetization 1.9999992
augmentation part 2.4282315 magnetization 0.0643053
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3189
3.8480 2.4865 1.6411 1.2422 0.9560 0.9560 0.9706 0.9706 0.7448 0.7448
0.6172 0.6488
free energy = -0.111976468624E+03 energy without entropy= -0.111982266530E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 14) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1051238E-04 (-0.3078616E-07)
number of electron 54.0000021 magnetization 1.9999992
augmentation part 2.4282285 magnetization 0.0643053
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3970
4.4325 2.4598 1.7433 1.7433 0.9252 0.9252 1.1937 1.0099 1.0099 0.7888
0.6762 0.6199 0.6334
free energy = -0.111976479137E+03 energy without entropy= -0.111982277042E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 15) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.1054599E-04 (-0.3175560E-07)
number of electron 54.0000021 magnetization 1.9999992
augmentation part 2.4282295 magnetization 0.0643052
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4659
5.2987 2.5492 2.2497 1.6746 0.9303 0.9303 1.0847 1.0847 1.1259 0.8633
0.8273 0.6151 0.6472 0.6421
free energy = -0.111976489683E+03 energy without entropy= -0.111982287588E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 16) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.4474114E-05 (-0.1297172E-07)
number of electron 54.0000021 magnetization 1.9999992
augmentation part 2.4282295 magnetization 0.0643052
free energy = -0.111976494157E+03 energy without entropy= -0.111982292062E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.1077 2 -59.0452 3 -58.9409 4 -59.5539 5 -59.7752
6 -59.8001 7 -42.8334 8 -42.3939 9 -42.2169 10 -41.7526
11 -41.8548 12 -41.7117 13 -41.9291 14 -41.9762 15 -42.0433
16 -41.9655 17 -42.0047 18 -41.9880 19 -80.4513 20 -80.6703
21 -80.5842
E-fermi : -4.1823 XC(G=0): -0.2893 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.6675 1.00000
2 -25.1412 1.00000
3 -24.9129 1.00000
4 -18.9353 1.00000
5 -17.2352 1.00000
6 -16.8564 1.00000
7 -16.4551 1.00000
8 -14.1113 1.00000
9 -13.2157 1.00000
10 -12.0790 1.00000
11 -11.6634 1.00000
12 -11.2235 1.00000
13 -11.1480 1.00000
14 -10.9479 1.00000
15 -10.8513 1.00000
16 -10.8103 1.00000
17 -10.4745 1.00000
18 -10.4359 1.00000
19 -10.2188 1.00000
20 -8.3498 1.00000
21 -7.6509 1.00000
22 -7.4990 1.00000
23 -7.3893 1.00000
24 -7.0056 1.00000
25 -6.8716 1.00000
26 -6.5962 1.00000
27 -5.5173 1.00000
28 -4.3507 1.00000
29 -1.1567 -0.00000
30 -0.5759 -0.00000
31 -0.3797 -0.00000
32 -0.3074 -0.00000
33 -0.1723 -0.00000
34 -0.1014 -0.00000
35 0.0773 -0.00000
36 0.1520 -0.00000
37 0.2027 -0.00000
38 0.2582 -0.00000
39 0.2757 -0.00000
40 0.3027 -0.00000
41 0.3282 -0.00000
42 0.3508 -0.00000
43 0.4121 -0.00000
44 0.4588 -0.00000
45 0.4796 -0.00000
46 0.5054 -0.00000
47 0.5483 -0.00000
48 0.5591 -0.00000
49 0.6114 -0.00000
50 0.6509 -0.00000
51 0.6532 -0.00000
52 0.6662 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5578 1.00000
2 -25.0216 1.00000
3 -24.8061 1.00000
4 -18.5356 1.00000
5 -17.1963 1.00000
6 -16.8221 1.00000
7 -16.4307 1.00000
8 -13.6386 1.00000
9 -13.0877 1.00000
10 -12.0076 1.00000
11 -11.5941 1.00000
12 -11.0526 1.00000
13 -10.9054 1.00000
14 -10.8973 1.00000
15 -10.8320 1.00000
16 -10.7704 1.00000
17 -10.4461 1.00000
18 -10.1924 1.00000
19 -10.1299 1.00000
20 -8.0735 1.00000
21 -7.5747 1.00000
22 -7.3422 1.00000
23 -7.3019 1.00000
24 -6.8029 1.00000
25 -6.7913 1.00000
26 -6.5350 1.00000
27 -2.9781 -0.00000
28 -2.6756 -0.00000
29 -0.8654 -0.00000
30 -0.4770 -0.00000
31 -0.2799 -0.00000
32 -0.1948 -0.00000
33 -0.0713 -0.00000
34 -0.0143 -0.00000
35 0.1608 -0.00000
36 0.1786 -0.00000
37 0.2756 -0.00000
38 0.2916 -0.00000
39 0.3441 -0.00000
40 0.3736 -0.00000
41 0.3873 -0.00000
42 0.4217 -0.00000
43 0.4783 -0.00000
44 0.5125 -0.00000
45 0.5217 -0.00000
46 0.5658 -0.00000
47 0.5745 -0.00000
48 0.6021 -0.00000
49 0.6430 -0.00000
50 0.6776 -0.00000
51 0.6877 -0.00000
52 0.7102 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.695 27.486 0.002 -0.006 0.000 0.003 -0.012 -0.000
27.486 38.363 0.002 -0.009 -0.000 0.004 -0.017 -0.000
0.002 0.002 4.367 0.002 0.001 8.148 0.004 0.002
-0.006 -0.009 0.002 4.370 0.000 0.004 8.153 0.000
0.000 -0.000 0.001 0.000 4.365 0.002 0.000 8.143
0.003 0.004 8.148 0.004 0.002 15.211 0.007 0.004
-0.012 -0.017 0.004 8.153 0.000 0.007 15.221 0.000
-0.000 -0.000 0.002 0.000 8.143 0.004 0.000 15.202
pseudopotential strength for first ion, spin component: 2
19.626 27.391 -0.011 -0.027 -0.004 -0.020 -0.050 -0.007
27.391 38.231 -0.015 -0.037 -0.005 -0.028 -0.069 -0.010
-0.011 -0.015 4.339 -0.005 -0.001 8.096 -0.009 -0.002
-0.027 -0.037 -0.005 4.334 -0.002 -0.009 8.086 -0.004
-0.004 -0.005 -0.001 -0.002 4.343 -0.002 -0.004 8.103
-0.020 -0.028 8.096 -0.009 -0.002 15.115 -0.016 -0.003
-0.050 -0.069 -0.009 8.086 -0.004 -0.016 15.097 -0.007
-0.007 -0.010 -0.002 -0.004 8.103 -0.003 -0.007 15.127
total augmentation occupancy for first ion, spin component: 1
10.022 -5.238 -1.977 -1.830 -0.375 0.731 0.620 0.135
-5.238 3.075 1.295 1.283 0.252 -0.431 -0.371 -0.080
-1.977 1.295 4.990 -0.748 -0.199 -1.566 0.309 0.095
-1.830 1.283 -0.748 2.730 -0.519 0.312 -0.709 0.204
-0.375 0.252 -0.199 -0.519 5.872 0.095 0.204 -1.939
0.731 -0.431 -1.566 0.312 0.095 0.527 -0.111 -0.035
0.620 -0.371 0.309 -0.709 0.204 -0.111 0.212 -0.076
0.135 -0.080 0.095 0.204 -1.939 -0.035 -0.076 0.665
total augmentation occupancy for first ion, spin component: 2
0.608 -0.419 -0.026 -0.036 -0.007 -0.014 -0.022 -0.004
-0.419 0.389 0.169 0.263 0.051 -0.006 -0.010 -0.002
-0.026 0.169 0.268 0.240 0.048 -0.050 -0.009 -0.001
-0.036 0.263 0.240 0.468 0.067 -0.008 -0.051 -0.000
-0.007 0.051 0.048 0.067 0.129 -0.001 -0.001 -0.052
-0.014 -0.006 -0.050 -0.008 -0.001 0.015 -0.003 -0.001
-0.022 -0.010 -0.009 -0.051 -0.001 -0.003 0.009 -0.002
-0.004 -0.002 -0.001 -0.000 -0.052 -0.001 -0.002 0.020
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1619.86670 1441.77804 192.88640 145.15103 -323.06134 -291.44200
Hartree 2110.16732 1972.86926 1081.17294 72.29460 -271.22728 -236.85246
E(xc) -213.96629 -213.93881 -214.77155 0.30418 0.07258 0.11103
Local -4283.71280 -3970.63843 -1861.60370 -208.89484 594.31891 526.03525
n-local -85.66351 -88.15232 -96.15836 1.26257 -0.78136 -3.38931
augment 13.12821 13.95744 16.29871 -0.24308 -0.04148 0.86813
Kinetic 832.94967 841.23923 877.01433 -8.07700 -0.92569 3.62408
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -6.2865591 -1.9414553 -4.2170710 1.7974561 -1.6456680 -1.0452749
in kB -0.8393485 -0.2592130 -0.5630413 0.2399870 -0.2197210 -0.1395596
external PRESSURE = -0.5538676 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.542E+02 -.694E+02 -.778E+02 0.544E+02 0.686E+02 0.818E+02 -.327E-01 0.169E+01 -.363E+01 0.180E-03 -.181E-03 0.100E-03
0.472E+02 0.116E+03 0.110E+02 -.467E+02 -.118E+03 -.956E+01 -.216E+00 0.318E+01 -.105E+01 -.378E-04 0.165E-04 0.262E-04
-.284E+02 -.770E+02 -.343E+02 0.288E+02 0.781E+02 0.350E+02 -.239E+00 -.163E+01 -.537E+00 -.799E-04 0.105E-04 -.596E-05
0.155E+03 0.108E+03 -.101E+03 -.161E+03 -.109E+03 0.104E+03 0.630E+01 0.104E+01 -.231E+01 0.296E-03 -.897E-04 -.619E-04
-.170E+03 -.112E+03 0.290E+02 0.175E+03 0.117E+03 -.299E+02 -.493E+01 -.506E+01 0.630E+00 -.127E-04 -.350E-04 0.359E-04
0.114E+03 -.177E+03 -.176E+02 -.117E+03 0.184E+03 0.187E+02 0.309E+01 -.619E+01 -.129E+01 -.369E-04 0.273E-03 0.136E-03
0.352E+02 0.222E+02 0.402E+02 -.387E+02 -.240E+02 -.446E+02 0.347E+01 0.176E+01 0.435E+01 -.902E-05 0.143E-05 0.118E-04
0.550E+01 -.512E+02 0.286E+02 -.615E+01 0.560E+02 -.317E+02 0.649E+00 -.448E+01 0.319E+01 -.157E-04 -.546E-05 0.113E-04
-.304E+02 -.103E+02 -.447E+02 0.331E+02 0.106E+02 0.485E+02 -.316E+01 -.478E+00 -.426E+01 -.222E-04 0.207E-05 -.489E-06
0.159E+02 0.703E+02 -.433E+02 -.161E+02 -.750E+02 0.459E+02 -.249E+00 0.490E+01 -.267E+01 0.319E-04 -.520E-04 0.910E-05
0.336E+02 -.247E+02 -.654E+02 -.346E+02 0.283E+02 0.688E+02 0.108E+01 -.399E+01 -.346E+01 0.244E-04 0.597E-05 0.248E-04
0.690E+02 0.234E+02 0.324E+02 -.727E+02 -.234E+02 -.362E+02 0.396E+01 -.240E+00 0.390E+01 0.859E-05 -.314E-04 -.642E-05
-.793E+02 0.150E+02 0.355E+01 0.841E+02 -.173E+02 -.348E+01 -.504E+01 0.233E+01 -.221E-01 0.325E-05 -.532E-05 0.999E-05
-.174E+02 -.421E+02 0.637E+02 0.168E+02 0.447E+02 -.686E+02 0.696E+00 -.244E+01 0.503E+01 0.620E-05 -.136E-04 0.290E-04
-.254E+02 -.571E+02 -.437E+02 0.251E+02 0.607E+02 0.476E+02 0.144E+00 -.370E+01 -.412E+01 0.679E-05 -.123E-04 -.624E-06
0.784E+02 -.141E+02 0.383E+01 -.835E+02 0.133E+02 -.421E+01 0.544E+01 0.705E+00 0.343E+00 0.232E-04 0.186E-04 0.255E-04
0.456E+01 -.478E+02 -.613E+02 -.341E+01 0.496E+02 0.660E+02 -.103E+01 -.189E+01 -.501E+01 0.905E-05 0.589E-05 0.249E-05
-.131E+01 -.654E+02 0.457E+02 0.276E+01 0.693E+02 -.495E+02 -.161E+01 -.357E+01 0.404E+01 0.124E-04 0.356E-05 0.341E-04
-.112E+03 0.240E+03 -.458E+01 0.137E+03 -.269E+03 -.462E+01 -.254E+02 0.295E+02 0.912E+01 0.244E-03 -.232E-03 0.633E-04
-.127E+03 0.104E+03 0.797E+02 0.130E+03 -.135E+03 -.907E+02 -.317E+01 0.309E+02 0.109E+02 0.190E-04 0.189E-04 0.218E-04
0.977E+02 -.144E+02 0.125E+03 -.107E+03 -.841E+01 -.143E+03 0.986E+01 0.225E+02 0.181E+02 0.182E-03 0.126E-03 0.607E-04
-----------------------------------------------------------------------------------------------
0.104E+02 -.649E+02 -.313E+02 -.142E-13 0.171E-12 -.568E-13 -.104E+02 0.649E+02 0.312E+02 0.832E-03 -.175E-03 0.527E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.36938 9.53919 10.59425 0.172083 0.933639 0.398136
23.59233 9.88723 9.27591 0.310986 0.505871 0.408548
24.15462 11.01394 9.66905 0.234853 -0.539209 0.171564
4.67534 7.86020 11.41459 -0.027705 -0.574512 0.291142
8.82005 10.50048 9.71014 0.084747 -0.135211 -0.221137
4.29293 11.44183 10.29192 -0.021731 0.006577 -0.163712
22.94793 9.57368 8.46200 -0.068081 -0.090005 -0.082803
24.03126 11.90846 9.04907 -0.001997 0.267298 0.012858
24.81567 11.11748 10.56287 -0.475288 -0.137743 -0.503645
4.70524 6.89143 11.94760 -0.418705 0.246206 -0.036631
4.47421 8.69341 12.12915 0.088544 -0.400405 -0.103907
3.88601 7.89550 10.63857 0.188983 -0.199494 0.178779
9.82321 10.03096 9.71817 -0.257720 0.015429 0.052051
8.68305 10.98993 8.73323 0.101284 0.231556 0.101493
8.77502 11.23792 10.53460 -0.114770 -0.090046 -0.142801
3.19461 11.29208 10.22214 0.314122 -0.032485 -0.033880
4.51521 11.82250 11.31331 0.127143 -0.086363 -0.340517
4.60601 12.15443 9.51264 -0.157510 0.320972 0.248016
5.98943 7.96269 10.82108 -0.323021 0.053890 -0.079025
7.83589 9.46865 9.82295 -0.375606 0.018890 -0.081929
4.93802 10.20405 9.99774 0.619389 -0.314856 -0.072602
-----------------------------------------------------------------------------------
total drift: -0.006282 -0.025853 -0.033255
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.9764941567 eV
energy without entropy= -111.9822920621 energy(sigma->0) = -111.97842679
d Force = 0.7723745E-02[ 0.750E-04, 0.154E-01] d Energy = 0.7699653E-02 0.241E-04
d Force = 0.3682114E+01[ 0.374E+01, 0.363E+01] d Ewald = 0.3682250E+01-0.135E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.3575811E-01 (-0.2170056E+01)
number of electron 54.0000084 magnetization 1.9999992
augmentation part 2.4292641 magnetization 0.0642915
free energy = -0.112012247796E+03 energy without entropy= -0.112018045701E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.4084136E-01 (-0.5157225E-01)
number of electron 54.0000083 magnetization 1.9999992
augmentation part 2.4293413 magnetization 0.0646471
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8322
0.8322
free energy = -0.112053089160E+03 energy without entropy= -0.112058887066E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 3) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) : 0.7378145E-03 (-0.1147096E-02)
number of electron 54.0000083 magnetization 1.9999992
augmentation part 2.4291837 magnetization 0.0645866
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1198
0.9556 1.2840
free energy = -0.112052351346E+03 energy without entropy= -0.112058149251E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 4) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.4168799E-03 (-0.6228699E-03)
number of electron 54.0000083 magnetization 1.9999992
augmentation part 2.4279403 magnetization 0.0647932
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2651
2.1102 1.0148 0.6704
free energy = -0.112051934466E+03 energy without entropy= -0.112057732371E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 5) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1545129E-02 (-0.1736993E-03)
number of electron 54.0000083 magnetization 1.9999993
augmentation part 2.4279039 magnetization 0.0646849
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1770
2.2314 0.9221 0.9221 0.6324
free energy = -0.112053479595E+03 energy without entropy= -0.112059277501E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 6) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.3828324E-03 (-0.1717803E-04)
number of electron 54.0000083 magnetization 1.9999993
augmentation part 2.4282245 magnetization 0.0646666
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2190
2.3769 1.2059 1.2059 0.7018 0.6047
free energy = -0.112053862428E+03 energy without entropy= -0.112059660333E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 7) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.3027155E-03 (-0.3693132E-05)
number of electron 54.0000083 magnetization 1.9999993
augmentation part 2.4282904 magnetization 0.0646684
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2012
2.3996 1.3425 1.3425 0.7604 0.7604 0.6018
free energy = -0.112054165143E+03 energy without entropy= -0.112059963049E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 8) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.2264392E-03 (-0.1460013E-05)
number of electron 54.0000083 magnetization 1.9999993
augmentation part 2.4282549 magnetization 0.0646859
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2371
2.4858 1.8139 1.0270 1.0270 1.0157 0.6912 0.5988
free energy = -0.112054391582E+03 energy without entropy= -0.112060189488E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 9) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.2151719E-03 (-0.1007022E-05)
number of electron 54.0000083 magnetization 1.9999993
augmentation part 2.4282215 magnetization 0.0646939
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1961
2.5486 1.8744 1.0472 1.0472 0.8842 0.8842 0.6034 0.6792
free energy = -0.112054606754E+03 energy without entropy= -0.112060404660E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 10) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1204508E-03 (-0.3634798E-06)
number of electron 54.0000083 magnetization 1.9999993
augmentation part 2.4282171 magnetization 0.0646957
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2375
2.5772 1.9941 1.2356 1.2356 1.0619 1.0619 0.7056 0.6599 0.6058
free energy = -0.112054727205E+03 energy without entropy= -0.112060525110E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 11) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1770930E-03 (-0.6567085E-06)
number of electron 54.0000083 magnetization 1.9999993
augmentation part 2.4282152 magnetization 0.0646996
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3374
3.1005 2.5602 1.4832 1.4832 0.9630 0.9630 0.8752 0.7032 0.6085 0.6342
free energy = -0.112054904298E+03 energy without entropy= -0.112060702203E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 12) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1079272E-03 (-0.5780898E-06)
number of electron 54.0000083 magnetization 1.9999993
augmentation part 2.4282057 magnetization 0.0647013
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3702
3.7639 2.5434 1.5196 1.5196 1.0099 1.0099 1.0104 0.7790 0.6787 0.6027
0.6349
free energy = -0.112055012225E+03 energy without entropy= -0.112060810131E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 13) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.5902284E-04 (-0.3086801E-06)
number of electron 54.0000083 magnetization 1.9999993
augmentation part 2.4281969 magnetization 0.0647035
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4380
4.6972 2.5355 1.5982 1.5982 1.1265 1.1265 1.0321 0.8807 0.7697 0.6712
0.6100 0.6100
free energy = -0.112055071248E+03 energy without entropy= -0.112060869153E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 14) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.2851556E-04 (-0.1568636E-06)
number of electron 54.0000083 magnetization 1.9999993
augmentation part 2.4281926 magnetization 0.0647054
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4620
5.1114 2.5615 1.8859 1.3905 1.3905 1.0582 1.0582 0.9608 0.9608 0.7461
0.6654 0.6026 0.6141
free energy = -0.112055099764E+03 energy without entropy= -0.112060897669E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 15) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.2173376E-04 (-0.8218584E-07)
number of electron 54.0000083 magnetization 1.9999993
augmentation part 2.4281889 magnetization 0.0647056
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5185
5.8501 2.5998 2.2418 1.4849 1.4849 1.1394 1.1394 0.9292 0.9292 0.8624
0.7286 0.6491 0.6206 0.5991
free energy = -0.112055121497E+03 energy without entropy= -0.112060919403E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 16) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1721740E-04 (-0.6628566E-07)
number of electron 54.0000083 magnetization 1.9999993
augmentation part 2.4281903 magnetization 0.0647056
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5442
6.3804 2.6906 2.4189 1.5398 1.5398 1.1270 1.1270 1.0410 1.0410 0.8846
0.8032 0.6885 0.6670 0.6029 0.6122
free energy = -0.112055138715E+03 energy without entropy= -0.112060936620E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 17) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.1115361E-04 (-0.3164247E-07)
number of electron 54.0000083 magnetization 1.9999993
augmentation part 2.4281905 magnetization 0.0647057
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6046
7.0031 3.0869 2.4603 1.7182 1.7182 1.1539 1.1539 1.0398 1.0398 1.0685
0.9384 0.7508 0.6769 0.6453 0.6190 0.6010
free energy = -0.112055149868E+03 energy without entropy= -0.112060947774E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 18) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.9147212E-05 (-0.2321309E-07)
number of electron 54.0000083 magnetization 1.9999993
augmentation part 2.4281905 magnetization 0.0647057
free energy = -0.112055159016E+03 energy without entropy= -0.112060956921E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.0558 2 -59.0070 3 -58.9036 4 -59.4999 5 -59.7957
6 -59.8141 7 -42.7052 8 -42.3397 9 -42.2440 10 -41.8093
11 -41.8126 12 -41.6550 13 -41.9818 14 -42.0138 15 -42.0789
16 -42.0460 17 -42.1089 18 -42.0642 19 -80.3739 20 -80.6538
21 -80.5330
E-fermi : -4.2315 XC(G=0): -0.2920 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5823 1.00000
2 -25.0464 1.00000
3 -24.7929 1.00000
4 -19.0380 1.00000
5 -17.2713 1.00000
6 -16.9037 1.00000
7 -16.4364 1.00000
8 -14.0322 1.00000
9 -13.1836 1.00000
10 -12.0209 1.00000
11 -11.6246 1.00000
12 -11.2510 1.00000
13 -11.1025 1.00000
14 -10.9120 1.00000
15 -10.8250 1.00000
16 -10.7859 1.00000
17 -10.4609 1.00000
18 -10.4380 1.00000
19 -10.2266 1.00000
20 -8.3921 1.00000
21 -7.6357 1.00000
22 -7.5497 1.00000
23 -7.3623 1.00000
24 -7.0873 1.00000
25 -6.8574 1.00000
26 -6.5589 1.00000
27 -5.4221 1.00000
28 -4.3998 1.00000
29 -1.0291 -0.00000
30 -0.5800 -0.00000
31 -0.3653 -0.00000
32 -0.3014 -0.00000
33 -0.1306 -0.00000
34 -0.0963 -0.00000
35 0.0704 -0.00000
36 0.1459 -0.00000
37 0.2002 -0.00000
38 0.2514 -0.00000
39 0.2782 -0.00000
40 0.2979 -0.00000
41 0.3310 -0.00000
42 0.3514 -0.00000
43 0.4046 -0.00000
44 0.4567 -0.00000
45 0.4748 -0.00000
46 0.5018 -0.00000
47 0.5390 -0.00000
48 0.5559 -0.00000
49 0.6136 -0.00000
50 0.6442 -0.00000
51 0.6585 -0.00000
52 0.6608 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4728 1.00000
2 -24.9338 1.00000
3 -24.6785 1.00000
4 -18.6404 1.00000
5 -17.2356 1.00000
6 -16.8730 1.00000
7 -16.4121 1.00000
8 -13.5631 1.00000
9 -13.0559 1.00000
10 -11.9512 1.00000
11 -11.5570 1.00000
12 -11.0084 1.00000
13 -10.9283 1.00000
14 -10.8726 1.00000
15 -10.8022 1.00000
16 -10.7506 1.00000
17 -10.4112 1.00000
18 -10.1988 1.00000
19 -10.1233 1.00000
20 -8.1050 1.00000
21 -7.5648 1.00000
22 -7.3835 1.00000
23 -7.2864 1.00000
24 -6.8868 1.00000
25 -6.7741 1.00000
26 -6.4916 1.00000
27 -2.9393 -0.00000
28 -2.7133 -0.00000
29 -0.7449 -0.00000
30 -0.4851 -0.00000
31 -0.2755 -0.00000
32 -0.1878 -0.00000
33 -0.0413 -0.00000
34 0.0029 -0.00000
35 0.1557 -0.00000
36 0.1796 -0.00000
37 0.2744 -0.00000
38 0.2868 -0.00000
39 0.3473 -0.00000
40 0.3673 -0.00000
41 0.3865 -0.00000
42 0.4252 -0.00000
43 0.4679 -0.00000
44 0.5062 -0.00000
45 0.5180 -0.00000
46 0.5618 -0.00000
47 0.5672 -0.00000
48 0.5923 -0.00000
49 0.6509 -0.00000
50 0.6710 -0.00000
51 0.6897 -0.00000
52 0.7136 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.690 27.478 0.002 -0.004 0.001 0.004 -0.008 0.001
27.478 38.352 0.003 -0.006 0.001 0.005 -0.011 0.002
0.002 0.003 4.366 0.002 0.001 8.146 0.004 0.002
-0.004 -0.006 0.002 4.370 0.000 0.004 8.152 0.000
0.001 0.001 0.001 0.000 4.365 0.002 0.000 8.143
0.004 0.005 8.146 0.004 0.002 15.208 0.007 0.003
-0.008 -0.011 0.004 8.152 0.000 0.007 15.219 0.000
0.001 0.002 0.002 0.000 8.143 0.003 0.000 15.202
pseudopotential strength for first ion, spin component: 2
19.621 27.383 -0.010 -0.025 -0.003 -0.019 -0.047 -0.006
27.383 38.220 -0.014 -0.035 -0.004 -0.026 -0.065 -0.008
-0.010 -0.014 4.338 -0.005 -0.001 8.094 -0.008 -0.002
-0.025 -0.035 -0.005 4.333 -0.002 -0.008 8.085 -0.004
-0.003 -0.004 -0.001 -0.002 4.343 -0.002 -0.004 8.102
-0.019 -0.026 8.094 -0.008 -0.002 15.112 -0.015 -0.004
-0.047 -0.065 -0.008 8.085 -0.004 -0.015 15.095 -0.007
-0.006 -0.008 -0.002 -0.004 8.102 -0.004 -0.007 15.126
total augmentation occupancy for first ion, spin component: 1
10.067 -5.256 -1.785 -2.081 -0.306 0.658 0.722 0.109
-5.256 3.076 1.180 1.436 0.208 -0.390 -0.430 -0.064
-1.785 1.180 4.875 -0.757 -0.233 -1.525 0.311 0.107
-2.081 1.436 -0.757 2.876 -0.536 0.313 -0.761 0.211
-0.306 0.208 -0.233 -0.536 5.919 0.107 0.211 -1.956
0.658 -0.390 -1.525 0.313 0.107 0.511 -0.111 -0.040
0.722 -0.430 0.311 -0.761 0.211 -0.111 0.231 -0.078
0.109 -0.064 0.107 0.211 -1.956 -0.040 -0.078 0.672
total augmentation occupancy for first ion, spin component: 2
0.604 -0.410 -0.019 -0.035 -0.005 -0.014 -0.021 -0.005
-0.410 0.377 0.160 0.268 0.049 -0.006 -0.012 -0.002
-0.019 0.160 0.260 0.243 0.046 -0.051 -0.010 -0.001
-0.035 0.268 0.243 0.496 0.069 -0.009 -0.054 -0.001
-0.005 0.049 0.046 0.069 0.131 -0.001 -0.001 -0.052
-0.014 -0.006 -0.051 -0.009 -0.001 0.015 -0.003 -0.001
-0.021 -0.012 -0.010 -0.054 -0.001 -0.003 0.009 -0.002
-0.005 -0.002 -0.001 -0.001 -0.052 -0.001 -0.002 0.020
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1610.35677 1437.60918 204.47488 153.21159 -324.80338 -292.61579
Hartree 2103.23937 1972.38128 1087.41648 76.19359 -274.30223 -238.23761
E(xc) -214.06220 -213.98414 -214.82936 0.33025 0.07928 0.11650
Local -4267.65282 -3965.70622 -1879.07827 -219.79580 599.77688 528.69286
n-local -85.62859 -88.53766 -95.97920 1.11855 -0.74456 -3.39579
augment 13.15055 13.95769 16.19633 -0.27418 -0.06623 0.86701
Kinetic 834.46001 841.02310 876.89798 -8.77324 -1.23949 3.62961
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -5.1927699 -2.3126283 -3.9570056 2.0107500 -1.2997277 -0.9432100
in kB -0.6933115 -0.3087701 -0.5283187 0.2684648 -0.1735329 -0.1259325
external PRESSURE = -0.5101334 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.534E+02 -.660E+02 -.885E+02 0.536E+02 0.655E+02 0.917E+02 -.214E+00 0.973E+00 -.278E+01 -.124E-03 -.668E-04 0.101E-03
0.484E+02 0.119E+03 0.143E+02 -.485E+02 -.123E+03 -.133E+02 -.595E+00 0.284E+01 -.131E+01 0.229E-04 0.382E-05 0.257E-04
-.297E+02 -.799E+02 -.342E+02 0.304E+02 0.818E+02 0.350E+02 -.286E-01 -.118E+01 -.458E+00 0.207E-04 0.340E-05 0.231E-04
0.155E+03 0.107E+03 -.102E+03 -.161E+03 -.109E+03 0.104E+03 0.615E+01 0.130E+01 -.235E+01 0.119E-03 0.325E-04 -.769E-05
-.169E+03 -.110E+03 0.280E+02 0.174E+03 0.115E+03 -.289E+02 -.507E+01 -.497E+01 0.659E+00 0.104E-03 0.136E-03 0.282E-04
0.111E+03 -.172E+03 -.172E+02 -.114E+03 0.177E+03 0.182E+02 0.321E+01 -.613E+01 -.130E+01 0.144E-04 0.890E-05 0.436E-04
0.355E+02 0.226E+02 0.389E+02 -.386E+02 -.243E+02 -.427E+02 0.342E+01 0.177E+01 0.407E+01 0.511E-05 0.875E-06 0.786E-05
0.527E+01 -.516E+02 0.278E+02 -.588E+01 0.562E+02 -.308E+02 0.602E+00 -.446E+01 0.304E+01 0.500E-05 -.204E-05 0.733E-05
-.302E+02 -.106E+02 -.454E+02 0.330E+02 0.110E+02 0.494E+02 -.314E+01 -.517E+00 -.434E+01 0.454E-05 0.155E-05 0.420E-05
0.166E+02 0.704E+02 -.435E+02 -.168E+02 -.754E+02 0.463E+02 -.150E+00 0.501E+01 -.275E+01 0.171E-04 0.328E-04 -.695E-05
0.341E+02 -.251E+02 -.648E+02 -.351E+02 0.287E+02 0.682E+02 0.111E+01 -.399E+01 -.343E+01 0.189E-04 -.929E-05 -.852E-05
0.688E+02 0.227E+02 0.329E+02 -.725E+02 -.226E+02 -.366E+02 0.391E+01 -.295E+00 0.394E+01 0.329E-04 0.101E-04 0.222E-04
-.792E+02 0.162E+02 0.311E+01 0.841E+02 -.187E+02 -.301E+01 -.505E+01 0.247E+01 -.649E-01 0.200E-04 0.117E-04 0.853E-05
-.182E+02 -.423E+02 0.634E+02 0.176E+02 0.450E+02 -.683E+02 0.637E+00 -.250E+01 0.504E+01 0.498E-05 0.184E-04 0.440E-05
-.259E+02 -.568E+02 -.435E+02 0.256E+02 0.604E+02 0.475E+02 0.898E-01 -.371E+01 -.410E+01 0.538E-05 0.171E-04 0.113E-04
0.786E+02 -.125E+02 0.370E+01 -.840E+02 0.116E+02 -.410E+01 0.552E+01 0.879E+00 0.343E+00 0.187E-04 0.887E-05 0.107E-04
0.493E+01 -.475E+02 -.615E+02 -.373E+01 0.493E+02 0.664E+02 -.101E+01 -.193E+01 -.511E+01 0.149E-05 0.226E-05 -.221E-05
-.311E+00 -.659E+02 0.448E+02 0.177E+01 0.699E+02 -.487E+02 -.152E+01 -.372E+01 0.402E+01 0.758E-07 0.574E-05 0.142E-04
-.112E+03 0.237E+03 -.501E+01 0.137E+03 -.266E+03 -.502E+01 -.255E+02 0.287E+02 0.996E+01 -.917E-04 -.296E-04 0.103E-03
-.128E+03 0.102E+03 0.845E+02 0.131E+03 -.132E+03 -.972E+02 -.294E+01 0.301E+02 0.126E+02 -.462E-04 -.229E-04 0.125E-03
0.983E+02 -.190E+02 0.129E+03 -.108E+03 -.186E+01 -.148E+03 0.970E+01 0.212E+02 0.196E+02 -.443E-04 0.127E-04 0.134E-03
-----------------------------------------------------------------------------------------------
0.109E+02 -.620E+02 -.352E+02 -.142E-13 0.551E-13 0.000E+00 -.109E+02 0.620E+02 0.352E+02 0.109E-03 0.176E-03 0.648E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.37488 9.54191 10.61358 -0.075034 0.523174 0.383895
23.60716 9.89781 9.27378 -0.633616 -0.809247 -0.351619
24.15577 11.00616 9.66274 0.684351 0.753527 0.394398
4.67628 7.84035 11.42476 -0.155746 -0.156405 0.078509
8.81436 10.50635 9.70612 -0.134541 -0.287782 -0.155023
4.30179 11.45533 10.28615 0.214821 -0.542944 -0.286866
22.93784 9.56471 8.46774 0.282994 0.074473 0.267965
24.03756 11.91697 9.05514 -0.009688 0.125765 0.065217
24.80328 11.11521 10.55958 -0.329324 -0.142135 -0.373539
4.69009 6.88085 11.95631 -0.338960 -0.006222 0.061424
4.46798 8.67529 12.13511 0.083427 -0.385775 -0.067394
3.89432 7.88523 10.64166 0.126577 -0.234960 0.195851
9.80390 10.01881 9.72158 -0.135954 -0.007432 0.032907
8.68962 11.00258 8.73257 0.071164 0.193958 0.061740
8.77819 11.24548 10.53003 -0.158671 -0.141147 -0.128388
3.21451 11.27761 10.21819 0.132887 -0.039286 -0.054324
4.51652 11.83140 11.30391 0.201617 -0.100504 -0.173611
4.59502 12.18417 9.51932 -0.067618 0.258981 0.128948
5.98295 7.95395 10.83110 -0.055550 0.283637 -0.064332
7.81070 9.47765 9.80845 0.070438 0.267604 -0.129493
4.97271 10.20824 9.97318 0.226425 0.372720 0.113734
-----------------------------------------------------------------------------------
total drift: -0.007873 -0.018309 -0.027301
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.0551590156 eV
energy without entropy= -112.0609569210 energy(sigma->0) = -112.05709165
d Force = 0.7827684E-01[ 0.291E-01, 0.127E+00] d Energy = 0.7866486E-01-0.388E-03
d Force = 0.2089713E+01[ 0.223E+01, 0.195E+01] d Ewald = 0.2090404E+01-0.691E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.078665 1 .order -0.078277 -0.127445 -0.029108
(g-gl).g = 0.231E+00 g.g = 0.239E+00 gl.gl = 0.419E+00
g(Force) = 0.239E+00 g(Stress)= 0.000E+00 ortho = 0.483E-03
gamma = 0.55108
trial = 0.53308
opt step = 0.68621 (harmonic = 0.69088) maximal distance =0.04466137
next E = -112.059349 (d E = -0.08285)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.8155016E-03 (-0.1791518E+00)
number of electron 54.0000101 magnetization 1.9999994
augmentation part 2.4285464 magnetization 0.0647414
free energy = -0.112055965370E+03 energy without entropy= -0.112061763275E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.3073143E-02 (-0.4107764E-02)
number of electron 54.0000101 magnetization 1.9999994
augmentation part 2.4278370 magnetization 0.0648665
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8372
0.8372
free energy = -0.112059038513E+03 energy without entropy= -0.112064836419E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 3) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) : 0.6665470E-04 (-0.9216779E-04)
number of electron 54.0000101 magnetization 1.9999994
augmentation part 2.4281679 magnetization 0.0648150
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1095
0.9590 1.2599
free energy = -0.112058971859E+03 energy without entropy= -0.112064769764E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 4) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) : 0.3544843E-04 (-0.4507924E-04)
number of electron 54.0000101 magnetization 1.9999994
augmentation part 2.4280944 magnetization 0.0648664
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2612
2.0944 1.0243 0.6649
free energy = -0.112058936410E+03 energy without entropy= -0.112064734316E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 5) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.1580571E-03 (-0.1373210E-04)
number of electron 54.0000101 magnetization 1.9999994
augmentation part 2.4280188 magnetization 0.0648405
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1844
2.2384 0.9391 0.9391 0.6211
free energy = -0.112059094467E+03 energy without entropy= -0.112064892373E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 6) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.5741480E-04 (-0.7636848E-06)
number of electron 54.0000101 magnetization 1.9999994
augmentation part 2.4280438 magnetization 0.0648425
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2336
2.3959 1.2266 1.2266 0.7109 0.6081
free energy = -0.112059151882E+03 energy without entropy= -0.112064949788E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 7) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.5253485E-04 (-0.4361488E-06)
number of electron 54.0000101 magnetization 1.9999994
augmentation part 2.4280797 magnetization 0.0648468
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2274
2.4472 1.4034 1.4034 0.7536 0.7536 0.6031
free energy = -0.112059204417E+03 energy without entropy= -0.112065002322E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 8) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.3237696E-04 (-0.1292868E-06)
number of electron 54.0000101 magnetization 1.9999994
augmentation part 2.4280734 magnetization 0.0648490
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2457
2.4498 1.7462 1.1556 1.0382 1.0382 0.6884 0.6032
free energy = -0.112059236794E+03 energy without entropy= -0.112065034699E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 9) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.3613311E-04 (-0.1388961E-06)
number of electron 54.0000101 magnetization 1.9999994
augmentation part 2.4280540 magnetization 0.0648521
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2281
2.5288 1.8798 1.2332 1.2332 0.8377 0.8377 0.6067 0.6680
free energy = -0.112059272927E+03 energy without entropy= -0.112065070832E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 10) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1597133E-04 (-0.4440674E-07)
number of electron 54.0000101 magnetization 1.9999994
augmentation part 2.4280514 magnetization 0.0648529
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2317
2.5768 1.8050 1.1649 1.1649 1.1971 1.1971 0.7086 0.6645 0.6063
free energy = -0.112059288898E+03 energy without entropy= -0.112065086804E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 11) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.2137273E-04 (-0.5227150E-07)
number of electron 54.0000101 magnetization 1.9999995
augmentation part 2.4280580 magnetization 0.0648531
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3259
2.6364 2.6364 1.5127 1.5127 1.0757 1.0757 0.8470 0.6076 0.7028 0.6519
free energy = -0.112059310271E+03 energy without entropy= -0.112065108176E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 12) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1926335E-04 (-0.6035698E-07)
number of electron 54.0000101 magnetization 1.9999995
augmentation part 2.4280564 magnetization 0.0648540
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3597
3.5317 2.5475 1.5389 1.5389 1.0445 1.0445 0.9743 0.8166 0.6053 0.6759
0.6391
free energy = -0.112059329534E+03 energy without entropy= -0.112065127440E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 13) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.7736267E-05 (-0.2556246E-07)
number of electron 54.0000101 magnetization 1.9999995
augmentation part 2.4280564 magnetization 0.0648540
free energy = -0.112059337271E+03 energy without entropy= -0.112065135176E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.0421 2 -58.9964 3 -58.8934 4 -59.4853 5 -59.8015
6 -59.8185 7 -42.6691 8 -42.3241 9 -42.2522 10 -41.8265
11 -41.8011 12 -41.6393 13 -41.9961 14 -42.0243 15 -42.0888
16 -42.0676 17 -42.1386 18 -42.0852 19 -80.3533 20 -80.6481
21 -80.5180
E-fermi : -4.2473 XC(G=0): -0.2907 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5595 1.00000
2 -25.0210 1.00000
3 -24.7565 1.00000
4 -19.0682 1.00000
5 -17.2812 1.00000
6 -16.9166 1.00000
7 -16.4307 1.00000
8 -14.0095 1.00000
9 -13.1739 1.00000
10 -12.0027 1.00000
11 -11.6139 1.00000
12 -11.2583 1.00000
13 -11.0900 1.00000
14 -10.9022 1.00000
15 -10.8205 1.00000
16 -10.7755 1.00000
17 -10.4676 1.00000
18 -10.4284 1.00000
19 -10.2277 1.00000
20 -8.4055 1.00000
21 -7.6341 1.00000
22 -7.5619 1.00000
23 -7.3541 1.00000
24 -7.1114 1.00000
25 -6.8517 1.00000
26 -6.5453 1.00000
27 -5.3945 1.00000
28 -4.4157 1.00000
29 -0.9928 -0.00000
30 -0.5834 -0.00000
31 -0.3650 -0.00000
32 -0.3015 -0.00000
33 -0.1206 -0.00000
34 -0.0987 -0.00000
35 0.0658 -0.00000
36 0.1489 -0.00000
37 0.1979 -0.00000
38 0.2500 -0.00000
39 0.2759 -0.00000
40 0.2949 -0.00000
41 0.3333 -0.00000
42 0.3500 -0.00000
43 0.4038 -0.00000
44 0.4569 -0.00000
45 0.4720 -0.00000
46 0.5010 -0.00000
47 0.5471 -0.00000
48 0.5563 -0.00000
49 0.6068 -0.00000
50 0.6399 -0.00000
51 0.6589 -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 -25.4500 1.00000
2 -24.9101 1.00000
3 -24.6400 1.00000
4 -18.6712 1.00000
5 -17.2464 1.00000
6 -16.8869 1.00000
7 -16.4063 1.00000
8 -13.5416 1.00000
9 -13.0462 1.00000
10 -11.9333 1.00000
11 -11.5468 1.00000
12 -10.9963 1.00000
13 -10.9363 1.00000
14 -10.8640 1.00000
15 -10.7952 1.00000
16 -10.7426 1.00000
17 -10.4021 1.00000
18 -10.1994 1.00000
19 -10.1209 1.00000
20 -8.1162 1.00000
21 -7.5630 1.00000
22 -7.3957 1.00000
23 -7.2794 1.00000
24 -6.9116 1.00000
25 -6.7676 1.00000
26 -6.4761 1.00000
27 -2.9284 -0.00000
28 -2.7270 -0.00000
29 -0.7106 -0.00000
30 -0.4918 -0.00000
31 -0.2782 -0.00000
32 -0.1851 -0.00000
33 -0.0420 -0.00000
34 0.0084 -0.00000
35 0.1577 -0.00000
36 0.1820 -0.00000
37 0.2779 -0.00000
38 0.2901 -0.00000
39 0.3441 -0.00000
40 0.3654 -0.00000
41 0.3856 -0.00000
42 0.4235 -0.00000
43 0.4670 -0.00000
44 0.5115 -0.00000
45 0.5202 -0.00000
46 0.5681 -0.00000
47 0.5732 -0.00000
48 0.5939 -0.00000
49 0.6486 -0.00000
50 0.6686 -0.00000
51 0.6933 -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
19.688 27.476 0.002 -0.003 0.001 0.004 -0.007 0.002
27.476 38.350 0.003 -0.005 0.001 0.005 -0.010 0.003
0.002 0.003 4.366 0.002 0.001 8.146 0.004 0.002
-0.003 -0.005 0.002 4.370 -0.000 0.004 8.152 -0.000
0.001 0.001 0.001 -0.000 4.365 0.002 -0.000 8.143
0.004 0.005 8.146 0.004 0.002 15.207 0.008 0.003
-0.007 -0.010 0.004 8.152 -0.000 0.008 15.218 -0.000
0.002 0.003 0.002 -0.000 8.143 0.003 -0.000 15.202
pseudopotential strength for first ion, spin component: 2
19.619 27.381 -0.010 -0.024 -0.003 -0.019 -0.046 -0.005
27.381 38.218 -0.014 -0.034 -0.004 -0.026 -0.063 -0.008
-0.010 -0.014 4.338 -0.005 -0.001 8.094 -0.008 -0.002
-0.024 -0.034 -0.005 4.333 -0.002 -0.008 8.085 -0.004
-0.003 -0.004 -0.001 -0.002 4.343 -0.002 -0.004 8.102
-0.019 -0.026 8.094 -0.008 -0.002 15.111 -0.015 -0.004
-0.046 -0.063 -0.008 8.085 -0.004 -0.015 15.094 -0.007
-0.005 -0.008 -0.002 -0.004 8.102 -0.004 -0.007 15.125
total augmentation occupancy for first ion, spin component: 1
10.076 -5.259 -1.733 -2.152 -0.286 0.638 0.751 0.101
-5.259 3.076 1.149 1.479 0.195 -0.378 -0.447 -0.059
-1.733 1.149 4.842 -0.760 -0.242 -1.513 0.311 0.110
-2.152 1.479 -0.760 2.920 -0.541 0.313 -0.776 0.213
-0.286 0.195 -0.242 -0.541 5.927 0.110 0.213 -1.958
0.638 -0.378 -1.513 0.313 0.110 0.506 -0.111 -0.041
0.751 -0.447 0.311 -0.776 0.213 -0.111 0.237 -0.079
0.101 -0.059 0.110 0.213 -1.958 -0.041 -0.079 0.673
total augmentation occupancy for first ion, spin component: 2
0.603 -0.407 -0.016 -0.034 -0.005 -0.014 -0.020 -0.005
-0.407 0.374 0.157 0.270 0.048 -0.006 -0.013 -0.002
-0.016 0.157 0.258 0.243 0.046 -0.051 -0.010 -0.001
-0.034 0.270 0.243 0.504 0.069 -0.009 -0.055 -0.001
-0.005 0.048 0.046 0.069 0.132 -0.001 -0.001 -0.052
-0.014 -0.006 -0.051 -0.009 -0.001 0.015 -0.003 -0.001
-0.020 -0.013 -0.010 -0.055 -0.001 -0.003 0.009 -0.002
-0.005 -0.002 -0.001 -0.001 -0.052 -0.001 -0.002 0.020
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1607.41957 1436.43259 207.93796 155.54515 -325.32481 -292.94897
Hartree 2101.23791 1972.18835 1089.21982 77.29531 -275.18382 -238.62964
E(xc) -214.08781 -213.99534 -214.84439 0.33769 0.08095 0.11804
Local -4262.85754 -3964.22465 -1884.21825 -222.91528 601.36706 529.44702
n-local -85.62100 -88.63856 -95.91173 1.08316 -0.73488 -3.39529
augment 13.15668 13.95501 16.16385 -0.28348 -0.07317 0.86608
Kinetic 834.92095 840.96714 876.83556 -8.97831 -1.32576 3.63156
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.8871000 -2.3713169 -3.8730401 2.0842456 -1.1944243 -0.9112063
in kB -0.6525001 -0.3166058 -0.5171081 0.2782776 -0.1594733 -0.1216595
external PRESSURE = -0.4954047 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.532E+02 -.650E+02 -.916E+02 0.533E+02 0.646E+02 0.945E+02 -.273E+00 0.775E+00 -.253E+01 0.286E-04 0.187E-03 0.252E-03
0.488E+02 0.120E+03 0.152E+02 -.490E+02 -.124E+03 -.144E+02 -.704E+00 0.274E+01 -.139E+01 -.761E-04 0.374E-04 0.127E-03
-.300E+02 -.807E+02 -.341E+02 0.308E+02 0.829E+02 0.350E+02 0.361E-01 -.105E+01 -.431E+00 -.834E-04 -.919E-06 0.107E-03
0.155E+03 0.107E+03 -.102E+03 -.161E+03 -.109E+03 0.104E+03 0.610E+01 0.138E+01 -.236E+01 0.241E-03 0.240E-03 0.798E-04
-.169E+03 -.109E+03 0.278E+02 0.174E+03 0.114E+03 -.286E+02 -.511E+01 -.494E+01 0.667E+00 0.314E-03 0.366E-03 0.190E-03
0.111E+03 -.170E+03 -.171E+02 -.114E+03 0.176E+03 0.181E+02 0.324E+01 -.611E+01 -.131E+01 0.189E-04 0.403E-03 0.173E-03
0.356E+02 0.227E+02 0.386E+02 -.386E+02 -.244E+02 -.422E+02 0.341E+01 0.177E+01 0.399E+01 -.133E-04 0.627E-05 0.437E-04
0.520E+01 -.517E+02 0.276E+02 -.580E+01 0.562E+02 -.305E+02 0.589E+00 -.445E+01 0.300E+01 -.143E-04 -.191E-04 0.445E-04
-.301E+02 -.107E+02 -.456E+02 0.330E+02 0.111E+02 0.496E+02 -.313E+01 -.528E+00 -.436E+01 -.293E-04 0.126E-05 0.833E-05
0.168E+02 0.704E+02 -.435E+02 -.170E+02 -.755E+02 0.464E+02 -.121E+00 0.504E+01 -.278E+01 0.284E-04 0.869E-04 0.439E-05
0.342E+02 -.252E+02 -.647E+02 -.352E+02 0.288E+02 0.680E+02 0.112E+01 -.399E+01 -.342E+01 0.346E-04 0.219E-04 -.902E-05
0.687E+02 0.225E+02 0.330E+02 -.725E+02 -.224E+02 -.367E+02 0.389E+01 -.310E+00 0.395E+01 0.585E-04 0.547E-04 0.980E-04
-.792E+02 0.165E+02 0.298E+01 0.842E+02 -.191E+02 -.287E+01 -.505E+01 0.251E+01 -.774E-01 0.148E-03 0.335E-04 0.472E-04
-.184E+02 -.424E+02 0.633E+02 0.178E+02 0.451E+02 -.683E+02 0.620E+00 -.252E+01 0.504E+01 0.649E-04 0.106E-03 0.108E-04
-.260E+02 -.568E+02 -.435E+02 0.258E+02 0.603E+02 0.475E+02 0.743E-01 -.371E+01 -.410E+01 0.620E-04 0.119E-03 0.883E-04
0.786E+02 -.121E+02 0.367E+01 -.841E+02 0.111E+02 -.407E+01 0.554E+01 0.931E+00 0.343E+00 -.644E-04 0.106E-03 0.488E-04
0.504E+01 -.474E+02 -.615E+02 -.382E+01 0.492E+02 0.665E+02 -.100E+01 -.194E+01 -.514E+01 0.354E-05 0.128E-03 0.859E-04
-.245E-01 -.660E+02 0.445E+02 0.148E+01 0.700E+02 -.485E+02 -.149E+01 -.377E+01 0.402E+01 0.838E-05 0.138E-03 0.298E-04
-.112E+03 0.236E+03 -.513E+01 0.138E+03 -.265E+03 -.514E+01 -.255E+02 0.285E+02 0.102E+02 -.805E-04 0.331E-03 0.450E-03
-.128E+03 0.101E+03 0.859E+02 0.132E+03 -.131E+03 -.990E+02 -.285E+01 0.299E+02 0.130E+02 0.724E-05 0.284E-03 0.397E-03
0.985E+02 -.203E+02 0.130E+03 -.108E+03 -.336E-01 -.149E+03 0.962E+01 0.209E+02 0.200E+02 0.384E-03 0.353E-03 0.226E-03
-----------------------------------------------------------------------------------------------
0.110E+02 -.612E+02 -.364E+02 0.568E-13 0.712E-14 -.568E-13 -.110E+02 0.611E+02 0.363E+02 0.104E-02 0.298E-02 0.250E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.37646 9.54269 10.61914 -0.148843 0.412161 0.373703
23.61142 9.90085 9.27316 -0.915888 -1.215820 -0.573749
24.15611 11.00392 9.66092 0.828081 1.154854 0.471302
4.67655 7.83465 11.42768 -0.192978 -0.032630 0.017171
8.81272 10.50803 9.70496 -0.192674 -0.330969 -0.137067
4.30433 11.45921 10.28450 0.276167 -0.688705 -0.323902
22.93494 9.56213 8.46939 0.384035 0.122310 0.362529
24.03937 11.91942 9.05688 -0.012053 0.084738 0.079128
24.79972 11.11456 10.55863 -0.287878 -0.142919 -0.335897
4.68574 6.87781 11.95881 -0.317287 -0.080757 0.090458
4.46620 8.67009 12.13682 0.081569 -0.382323 -0.057426
3.89671 7.88228 10.64254 0.108749 -0.245696 0.201127
9.79835 10.01532 9.72256 -0.102783 -0.013755 0.027369
8.69151 11.00622 8.73237 0.062546 0.182182 0.050695
8.77910 11.24765 10.52872 -0.171438 -0.155921 -0.124665
3.22022 11.27345 10.21706 0.083412 -0.042164 -0.060490
4.51690 11.83396 11.30120 0.223002 -0.103778 -0.124084
4.59186 12.19272 9.52124 -0.043678 0.240562 0.096041
5.98109 7.95144 10.83398 0.021270 0.345425 -0.058111
7.80346 9.48023 9.80429 0.202409 0.335329 -0.142163
4.98268 10.20944 9.96612 0.114261 0.557877 0.168033
-----------------------------------------------------------------------------------
total drift: -0.004996 -0.009282 -0.020754
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.0593372707 eV
energy without entropy= -112.0651351761 energy(sigma->0) = -112.06126991
d Force = 0.4178195E-02[-0.513E-05, 0.836E-02] d Energy = 0.4178255E-02-0.599E-07
d Force = 0.6505740E+00[ 0.662E+00, 0.640E+00] d Ewald = 0.6505935E+00-0.195E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.3924296E-01 (-0.6796069E+00)
number of electron 54.0000088 magnetization 1.9999995
augmentation part 2.4295529 magnetization 0.0647911
free energy = -0.112098572497E+03 energy without entropy= -0.112104370403E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 2) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.1096376E-01 (-0.1483612E-01)
number of electron 54.0000088 magnetization 1.9999995
augmentation part 2.4282750 magnetization 0.0652763
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8419
0.8419
free energy = -0.112109536260E+03 energy without entropy= -0.112115334165E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 3) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) : 0.4478160E-03 (-0.3488061E-03)
number of electron 54.0000088 magnetization 1.9999995
augmentation part 2.4284686 magnetization 0.0653428
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1188
0.9526 1.2850
free energy = -0.112109088444E+03 energy without entropy= -0.112114886349E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 4) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.1290860E-05 (-0.1930170E-03)
number of electron 54.0000088 magnetization 1.9999995
augmentation part 2.4284457 magnetization 0.0654889
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2602
2.0989 1.0192 0.6625
free energy = -0.112109087153E+03 energy without entropy= -0.112114885058E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 5) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.4578860E-03 (-0.4347921E-04)
number of electron 54.0000088 magnetization 1.9999995
augmentation part 2.4283999 magnetization 0.0654359
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2027
2.2475 0.9694 0.9694 0.6243
free energy = -0.112109545039E+03 energy without entropy= -0.112115342944E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 6) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.1598304E-03 (-0.8503271E-05)
number of electron 54.0000088 magnetization 1.9999996
augmentation part 2.4284005 magnetization 0.0654314
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2057
2.3895 1.1724 1.1724 0.6831 0.6109
free energy = -0.112109704870E+03 energy without entropy= -0.112115502775E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 7) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.8698622E-04 (-0.7616967E-06)
number of electron 54.0000088 magnetization 1.9999996
augmentation part 2.4284157 magnetization 0.0654328
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2027
2.4053 1.3020 1.3020 0.8035 0.8035 0.5997
free energy = -0.112109791856E+03 energy without entropy= -0.112115589761E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 8) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.1074632E-03 (-0.1160619E-05)
number of electron 54.0000088 magnetization 1.9999996
augmentation part 2.4284127 magnetization 0.0654367
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2308
2.5285 1.8309 1.0967 0.9403 0.9403 0.6051 0.6741
free energy = -0.112109899319E+03 energy without entropy= -0.112115697224E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 9) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.6074516E-04 (-0.2715323E-06)
number of electron 54.0000088 magnetization 1.9999996
augmentation part 2.4284043 magnetization 0.0654388
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1882
2.5538 1.8798 1.1292 0.9133 0.9133 0.8212 0.6047 0.6907
free energy = -0.112109960064E+03 energy without entropy= -0.112115757969E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 10) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.3889156E-04 (-0.1206693E-06)
number of electron 54.0000088 magnetization 1.9999996
augmentation part 2.4284014 magnetization 0.0654398
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2289
2.5802 2.0691 1.2026 1.2026 1.0117 1.0117 0.7285 0.6108 0.6427
free energy = -0.112109998956E+03 energy without entropy= -0.112115796861E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 11) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.5662103E-04 (-0.1559730E-06)
number of electron 54.0000088 magnetization 1.9999996
augmentation part 2.4284026 magnetization 0.0654428
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2718
2.6788 2.3835 1.4558 1.4558 0.9662 0.9662 0.8414 0.7331 0.6185 0.6185
free energy = -0.112110055577E+03 energy without entropy= -0.112115853482E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 12) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.3804966E-04 (-0.1002068E-06)
number of electron 54.0000088 magnetization 1.9999996
augmentation part 2.4283994 magnetization 0.0654454
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3342
3.1792 2.5058 1.7283 1.3400 1.0719 1.0719 0.9242 0.9242 0.6883 0.6098
0.6330
free energy = -0.112110093626E+03 energy without entropy= -0.112115891532E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 13) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.2672331E-04 (-0.1038992E-06)
number of electron 54.0000088 magnetization 1.9999996
augmentation part 2.4283959 magnetization 0.0654474
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3976
3.9249 2.5519 1.8754 1.3429 1.3429 1.0518 1.0518 0.9310 0.7813 0.6753
0.6094 0.6326
free energy = -0.112110120350E+03 energy without entropy= -0.112115918255E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 14) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1353880E-04 (-0.5725022E-07)
number of electron 54.0000088 magnetization 1.9999996
augmentation part 2.4283954 magnetization 0.0654478
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4727
4.9221 2.5562 2.0147 1.4508 1.4508 1.1098 1.1098 0.9479 0.9479 0.7347
0.6648 0.6167 0.6184
free energy = -0.112110133888E+03 energy without entropy= -0.112115931794E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 15) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.5729982E-05 (-0.2834493E-07)
number of electron 54.0000088 magnetization 1.9999996
augmentation part 2.4283954 magnetization 0.0654478
free energy = -0.112110139618E+03 energy without entropy= -0.112115937524E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.0421 2 -59.0188 3 -58.9002 4 -59.4708 5 -59.7920
6 -59.8213 7 -42.7450 8 -42.3321 9 -42.3633 10 -41.8703
11 -41.8237 12 -41.6551 13 -42.0053 14 -42.0170 15 -42.0730
16 -42.0875 17 -42.1443 18 -42.0831 19 -80.3276 20 -80.6354
21 -80.5258
E-fermi : -4.3084 XC(G=0): -0.2912 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5418 1.00000
2 -25.0052 1.00000
3 -24.7464 1.00000
4 -19.0045 1.00000
5 -17.2897 1.00000
6 -16.9203 1.00000
7 -16.4411 1.00000
8 -14.0978 1.00000
9 -13.1806 1.00000
10 -11.9945 1.00000
11 -11.6126 1.00000
12 -11.2369 1.00000
13 -11.0794 1.00000
14 -10.8978 1.00000
15 -10.8214 1.00000
16 -10.7524 1.00000
17 -10.5104 1.00000
18 -10.4363 1.00000
19 -10.2389 1.00000
20 -8.4159 1.00000
21 -7.6371 1.00000
22 -7.5661 1.00000
23 -7.3292 1.00000
24 -7.0579 1.00000
25 -6.8508 1.00000
26 -6.5208 1.00000
27 -5.4247 1.00000
28 -4.4767 1.00000
29 -1.0792 -0.00000
30 -0.5815 -0.00000
31 -0.3618 -0.00000
32 -0.2992 -0.00000
33 -0.1001 -0.00000
34 -0.0913 -0.00000
35 0.0738 -0.00000
36 0.1456 -0.00000
37 0.2051 -0.00000
38 0.2548 -0.00000
39 0.2745 -0.00000
40 0.3028 -0.00000
41 0.3271 -0.00000
42 0.3503 -0.00000
43 0.4137 -0.00000
44 0.4652 -0.00000
45 0.4837 -0.00000
46 0.5108 -0.00000
47 0.5522 -0.00000
48 0.5563 -0.00000
49 0.6143 -0.00000
50 0.6374 -0.00000
51 0.6521 -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 -25.4308 1.00000
2 -24.8942 1.00000
3 -24.6307 1.00000
4 -18.6080 1.00000
5 -17.2558 1.00000
6 -16.8917 1.00000
7 -16.4165 1.00000
8 -13.6245 1.00000
9 -13.0527 1.00000
10 -11.9254 1.00000
11 -11.5462 1.00000
12 -10.9805 1.00000
13 -10.9163 1.00000
14 -10.8626 1.00000
15 -10.7948 1.00000
16 -10.7219 1.00000
17 -10.4106 1.00000
18 -10.2096 1.00000
19 -10.1827 1.00000
20 -8.1233 1.00000
21 -7.5660 1.00000
22 -7.4008 1.00000
23 -7.2561 1.00000
24 -6.8563 1.00000
25 -6.7633 1.00000
26 -6.4496 1.00000
27 -2.9262 -0.00000
28 -2.7850 -0.00000
29 -0.7943 -0.00000
30 -0.4883 -0.00000
31 -0.2727 -0.00000
32 -0.1885 -0.00000
33 -0.0366 -0.00000
34 0.0274 -0.00000
35 0.1554 -0.00000
36 0.1821 -0.00000
37 0.2704 -0.00000
38 0.2918 -0.00000
39 0.3492 -0.00000
40 0.3583 -0.00000
41 0.3897 -0.00000
42 0.4214 -0.00000
43 0.4671 -0.00000
44 0.5082 -0.00000
45 0.5128 -0.00000
46 0.5605 -0.00000
47 0.5755 -0.00000
48 0.6039 -0.00000
49 0.6519 -0.00000
50 0.6692 -0.00000
51 0.6813 -0.00000
52 0.7047 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.688 27.476 0.002 -0.002 0.001 0.004 -0.005 0.002
27.476 38.350 0.003 -0.003 0.002 0.006 -0.006 0.003
0.002 0.003 4.366 0.002 0.001 8.145 0.004 0.002
-0.002 -0.003 0.002 4.370 0.000 0.004 8.152 0.000
0.001 0.002 0.001 0.000 4.365 0.002 0.000 8.143
0.004 0.006 8.145 0.004 0.002 15.206 0.008 0.003
-0.005 -0.006 0.004 8.152 0.000 0.008 15.218 0.000
0.002 0.003 0.002 0.000 8.143 0.003 0.000 15.202
pseudopotential strength for first ion, spin component: 2
19.619 27.380 -0.009 -0.023 -0.003 -0.018 -0.043 -0.005
27.380 38.217 -0.013 -0.032 -0.004 -0.025 -0.060 -0.007
-0.009 -0.013 4.338 -0.004 -0.001 8.094 -0.008 -0.002
-0.023 -0.032 -0.004 4.333 -0.002 -0.008 8.084 -0.004
-0.003 -0.004 -0.001 -0.002 4.342 -0.002 -0.004 8.101
-0.018 -0.025 8.094 -0.008 -0.002 15.110 -0.015 -0.004
-0.043 -0.060 -0.008 8.084 -0.004 -0.015 15.093 -0.007
-0.005 -0.007 -0.002 -0.004 8.101 -0.004 -0.007 15.125
total augmentation occupancy for first ion, spin component: 1
10.038 -5.233 -1.635 -2.271 -0.305 0.601 0.799 0.109
-5.233 3.058 1.090 1.552 0.207 -0.357 -0.475 -0.064
-1.635 1.090 4.783 -0.764 -0.260 -1.493 0.312 0.117
-2.271 1.552 -0.764 2.989 -0.522 0.314 -0.801 0.206
-0.305 0.207 -0.260 -0.522 5.882 0.117 0.206 -1.941
0.601 -0.357 -1.493 0.314 0.117 0.498 -0.112 -0.044
0.799 -0.475 0.312 -0.801 0.206 -0.112 0.246 -0.076
0.109 -0.064 0.117 0.206 -1.941 -0.044 -0.076 0.666
total augmentation occupancy for first ion, spin component: 2
0.601 -0.402 -0.013 -0.034 -0.005 -0.014 -0.019 -0.004
-0.402 0.368 0.154 0.273 0.049 -0.006 -0.014 -0.002
-0.013 0.154 0.255 0.245 0.045 -0.051 -0.010 -0.001
-0.034 0.273 0.245 0.519 0.072 -0.010 -0.057 -0.001
-0.005 0.049 0.045 0.072 0.132 -0.001 -0.001 -0.052
-0.014 -0.006 -0.051 -0.010 -0.001 0.015 -0.003 -0.001
-0.019 -0.014 -0.010 -0.057 -0.001 -0.003 0.010 -0.002
-0.004 -0.002 -0.001 -0.001 -0.052 -0.001 -0.002 0.020
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1602.95851 1432.66462 215.06420 157.59794 -327.67925 -292.80009
Hartree 2098.10033 1971.43187 1092.13593 79.39869 -276.92478 -239.62336
E(xc) -214.11910 -214.01043 -214.86652 0.34492 0.08075 0.11443
Local -4255.24959 -3960.35700 -1893.58429 -227.30600 605.33511 530.50651
n-local -85.78558 -88.91449 -95.92248 1.03157 -0.71401 -3.41947
augment 13.19539 13.98920 16.12297 -0.29206 -0.07702 0.86266
Kinetic 835.60283 840.68670 876.67633 -9.31520 -1.36672 3.77496
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.3530574 -3.5653958 -3.4297125 1.4598624 -1.3459167 -0.5843642
in kB -0.5811975 -0.4760330 -0.4579173 0.1949132 -0.1796998 -0.0780213
external PRESSURE = -0.5050493 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.535E+02 -.632E+02 -.978E+02 0.535E+02 0.630E+02 0.100E+03 -.193E+00 0.418E+00 -.217E+01 0.405E-04 0.111E-03 0.639E-04
0.472E+02 0.117E+03 0.148E+02 -.471E+02 -.121E+03 -.137E+02 -.545E+00 0.293E+01 -.122E+01 -.669E-04 -.514E-04 0.458E-04
-.291E+02 -.785E+02 -.324E+02 0.295E+02 0.801E+02 0.329E+02 -.257E+00 -.134E+01 -.685E+00 0.409E-05 0.651E-04 0.103E-03
0.155E+03 0.107E+03 -.101E+03 -.161E+03 -.109E+03 0.104E+03 0.605E+01 0.150E+01 -.236E+01 -.684E-04 -.181E-04 0.201E-03
-.169E+03 -.109E+03 0.276E+02 0.174E+03 0.113E+03 -.284E+02 -.517E+01 -.482E+01 0.702E+00 -.575E-04 0.247E-04 0.109E-03
0.111E+03 -.169E+03 -.167E+02 -.114E+03 0.174E+03 0.177E+02 0.333E+01 -.599E+01 -.128E+01 0.527E-04 0.477E-04 0.838E-04
0.360E+02 0.228E+02 0.384E+02 -.393E+02 -.246E+02 -.423E+02 0.352E+01 0.182E+01 0.405E+01 -.182E-04 -.649E-05 0.162E-04
0.541E+01 -.517E+02 0.275E+02 -.604E+01 0.563E+02 -.304E+02 0.618E+00 -.449E+01 0.301E+01 -.944E-05 0.535E-05 0.235E-04
-.301E+02 -.106E+02 -.464E+02 0.333E+02 0.110E+02 0.510E+02 -.321E+01 -.515E+00 -.459E+01 -.111E-04 0.486E-05 0.167E-04
0.172E+02 0.704E+02 -.436E+02 -.174E+02 -.757E+02 0.465E+02 -.539E-01 0.509E+01 -.282E+01 -.145E-05 -.976E-05 0.464E-04
0.344E+02 -.254E+02 -.645E+02 -.355E+02 0.291E+02 0.680E+02 0.113E+01 -.402E+01 -.344E+01 -.192E-05 0.913E-05 0.486E-04
0.686E+02 0.222E+02 0.333E+02 -.725E+02 -.221E+02 -.372E+02 0.389E+01 -.330E+00 0.400E+01 -.570E-05 0.771E-06 0.420E-04
-.793E+02 0.171E+02 0.267E+01 0.843E+02 -.197E+02 -.255E+01 -.506E+01 0.258E+01 -.110E+00 -.131E-04 0.246E-04 0.421E-04
-.189E+02 -.427E+02 0.630E+02 0.184E+02 0.454E+02 -.680E+02 0.573E+00 -.257E+01 0.502E+01 -.746E-05 -.226E-05 0.737E-04
-.263E+02 -.567E+02 -.434E+02 0.261E+02 0.602E+02 0.474E+02 0.439E-01 -.370E+01 -.407E+01 0.701E-05 0.204E-05 0.201E-04
0.788E+02 -.115E+02 0.352E+01 -.844E+02 0.104E+02 -.393E+01 0.558E+01 0.988E+00 0.327E+00 0.583E-05 0.279E-04 0.406E-04
0.534E+01 -.474E+02 -.615E+02 -.413E+01 0.492E+02 0.665E+02 -.972E+00 -.196E+01 -.513E+01 -.483E-05 0.260E-04 0.353E-04
0.699E+00 -.665E+02 0.438E+02 0.700E+00 0.705E+02 -.477E+02 -.141E+01 -.386E+01 0.394E+01 0.427E-05 0.218E-04 0.364E-04
-.112E+03 0.235E+03 -.530E+01 0.137E+03 -.262E+03 -.543E+01 -.255E+02 0.280E+02 0.107E+02 0.232E-04 0.790E-04 0.232E-03
-.127E+03 0.101E+03 0.882E+02 0.130E+03 -.130E+03 -.102E+03 -.229E+01 0.297E+02 0.139E+02 -.186E-03 0.243E-03 0.684E-05
0.976E+02 -.213E+02 0.131E+03 -.107E+03 0.147E+01 -.152E+03 0.909E+01 0.205E+02 0.209E+02 0.310E-03 0.752E-04 0.354E-04
-----------------------------------------------------------------------------------------------
0.109E+02 -.600E+02 -.386E+02 0.284E-13 -.103E-12 0.284E-13 -.109E+02 0.600E+02 0.386E+02 -.407E-05 0.680E-03 0.132E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.37812 9.54773 10.63279 -0.152965 0.180485 0.274352
23.61145 9.89601 9.26704 -0.380302 -0.371548 -0.092335
24.16391 11.00974 9.66161 0.155656 0.308399 -0.116248
4.67538 7.82369 11.43330 -0.149771 0.138475 -0.089899
8.80799 10.50832 9.70161 -0.228212 -0.254820 -0.080186
4.31149 11.46050 10.27858 0.324458 -0.657076 -0.292352
22.93284 9.55836 8.47563 0.244028 0.061646 0.156885
24.04266 11.92474 9.06083 -0.011814 0.102254 0.050509
24.79055 11.11210 10.55395 -0.012879 -0.100581 0.003142
4.67484 6.87142 11.96428 -0.254103 -0.205232 0.127308
4.46355 8.65702 12.13953 0.048585 -0.310392 0.010260
3.90212 7.87461 10.64595 0.016523 -0.252097 0.148212
9.78707 10.00866 9.72463 -0.021568 -0.036556 0.011389
8.69558 11.01460 8.73246 0.050288 0.148912 0.025011
8.77932 11.25036 10.52519 -0.183729 -0.193979 -0.131264
3.23165 11.26529 10.21441 0.000439 -0.062680 -0.076036
4.51954 11.83785 11.29507 0.237379 -0.139860 -0.097749
4.58556 12.21081 9.52567 -0.012485 0.152662 0.057864
5.97779 7.94973 10.83887 0.115984 0.434532 -0.018277
7.79166 9.48798 9.79525 0.226900 0.349074 -0.086045
5.00234 10.21653 9.95436 -0.012412 0.708384 0.215459
-----------------------------------------------------------------------------------
total drift: 0.000247 -0.002579 -0.016843
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.1101396184 eV
energy without entropy= -112.1159375238 energy(sigma->0) = -112.11207225
d Force = 0.5082829E-01[ 0.331E-01, 0.686E-01] d Energy = 0.5080235E-01 0.259E-04
d Force = 0.1102970E+01[ 0.118E+01, 0.103E+01] d Ewald = 0.1102893E+01 0.770E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.050802 1 .order -0.050828 -0.068604 -0.033053
(g-gl).g = 0.381E+00 g.g = 0.382E+00 gl.gl = 0.239E+00
g(Force) = 0.382E+00 g(Stress)= 0.000E+00 ortho =-0.335E-04
gamma = 1.59638
trial = 0.17972
opt step = 0.34681 (harmonic = 0.34681) maximal distance =0.03794500
next E = -112.125531 (d E = -0.06619)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.5616393E-02 (-0.5870700E+00)
number of electron 54.0000021 magnetization 1.9999996
augmentation part 2.4294841 magnetization 0.0654399
free energy = -0.112115750281E+03 energy without entropy= -0.112121548187E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.9443848E-02 (-0.1277253E-01)
number of electron 54.0000021 magnetization 1.9999996
augmentation part 2.4282993 magnetization 0.0659062
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8437
0.8437
free energy = -0.112125194130E+03 energy without entropy= -0.112130992035E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 3) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) : 0.3829837E-03 (-0.2962782E-03)
number of electron 54.0000021 magnetization 1.9999996
augmentation part 2.4284991 magnetization 0.0659709
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1285
0.9471 1.3099
free energy = -0.112124811146E+03 energy without entropy= -0.112130609051E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 4) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.7401788E-05 (-0.1679748E-03)
number of electron 54.0000021 magnetization 1.9999996
augmentation part 2.4284604 magnetization 0.0661131
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2614
2.1047 1.0167 0.6628
free energy = -0.112124818548E+03 energy without entropy= -0.112130616453E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 5) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.3906929E-03 (-0.3803772E-04)
number of electron 54.0000021 magnetization 1.9999996
augmentation part 2.4284080 magnetization 0.0660615
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2017
2.2529 0.9649 0.9649 0.6242
free energy = -0.112125209240E+03 energy without entropy= -0.112131007146E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 6) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1349815E-03 (-0.7690171E-05)
number of electron 54.0000021 magnetization 1.9999996
augmentation part 2.4284154 magnetization 0.0660552
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2067
2.3943 1.1722 1.1722 0.6843 0.6104
free energy = -0.112125344222E+03 energy without entropy= -0.112131142127E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 7) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.7490289E-04 (-0.6861504E-06)
number of electron 54.0000021 magnetization 1.9999996
augmentation part 2.4284307 magnetization 0.0660564
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2011
2.4046 1.2969 1.2969 0.8041 0.8041 0.6002
free energy = -0.112125419125E+03 energy without entropy= -0.112131217030E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 8) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.9149767E-04 (-0.1005046E-05)
number of electron 54.0000021 magnetization 1.9999996
augmentation part 2.4284276 magnetization 0.0660597
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2309
2.5262 1.8268 1.0974 0.9425 0.9425 0.6055 0.6750
free energy = -0.112125510623E+03 energy without entropy= -0.112131308528E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 9) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.5306291E-04 (-0.2375469E-06)
number of electron 54.0000021 magnetization 1.9999996
augmentation part 2.4284186 magnetization 0.0660616
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1894
2.5550 1.8850 1.1247 0.9144 0.9144 0.8261 0.6052 0.6900
free energy = -0.112125563685E+03 energy without entropy= -0.112131361591E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 10) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.3426603E-04 (-0.1031423E-06)
number of electron 54.0000021 magnetization 1.9999996
augmentation part 2.4284154 magnetization 0.0660629
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2296
2.5804 2.0785 1.1948 1.1948 1.0165 1.0165 0.7304 0.6113 0.6428
free energy = -0.112125597951E+03 energy without entropy= -0.112131395857E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 11) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.4910677E-04 (-0.1345491E-06)
number of electron 54.0000021 magnetization 1.9999996
augmentation part 2.4284172 magnetization 0.0660655
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2724
2.6657 2.3942 1.4586 1.4586 0.9661 0.9661 0.8451 0.7317 0.6190 0.6190
free energy = -0.112125647058E+03 energy without entropy= -0.112131444964E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 12) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.3284787E-04 (-0.8404551E-07)
number of electron 54.0000021 magnetization 1.9999996
augmentation part 2.4284141 magnetization 0.0660681
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3362
3.1731 2.5102 1.7479 1.3357 1.0682 1.0682 0.9316 0.9316 0.6899 0.6112
0.6310
free energy = -0.112125679906E+03 energy without entropy= -0.112131477811E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 13) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.2399648E-04 (-0.9215173E-07)
number of electron 54.0000021 magnetization 1.9999996
augmentation part 2.4284105 magnetization 0.0660702
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4005
3.9401 2.5522 1.8845 1.3489 1.3489 1.0480 1.0480 0.9301 0.7859 0.6786
0.6097 0.6312
free energy = -0.112125703903E+03 energy without entropy= -0.112131501808E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 14) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1189892E-04 (-0.5104931E-07)
number of electron 54.0000021 magnetization 1.9999996
augmentation part 2.4284098 magnetization 0.0660706
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4816
4.9849 2.5474 2.0315 1.4698 1.4698 1.1057 1.1057 0.9513 0.9513 0.7397
0.6685 0.6109 0.6239
free energy = -0.112125715801E+03 energy without entropy= -0.112131513707E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 15) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.5106039E-05 (-0.2415122E-07)
number of electron 54.0000021 magnetization 1.9999996
augmentation part 2.4284098 magnetization 0.0660706
free energy = -0.112125720908E+03 energy without entropy= -0.112131518813E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.0444 2 -59.0402 3 -58.9079 4 -59.4582 5 -59.7828
6 -59.8239 7 -42.8176 8 -42.3403 9 -42.4736 10 -41.9115
11 -41.8456 12 -41.6704 13 -42.0126 14 -42.0089 15 -42.0576
16 -42.1054 17 -42.1494 18 -42.0774 19 -80.3059 20 -80.6220
21 -80.5315
E-fermi : -4.3668 XC(G=0): -0.2905 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5255 1.00000
2 -24.9885 1.00000
3 -24.7355 1.00000
4 -18.9472 1.00000
5 -17.2961 1.00000
6 -16.9209 1.00000
7 -16.4514 1.00000
8 -14.1800 1.00000
9 -13.1862 1.00000
10 -11.9842 1.00000
11 -11.6112 1.00000
12 -11.2174 1.00000
13 -11.0695 1.00000
14 -10.8927 1.00000
15 -10.8222 1.00000
16 -10.7279 1.00000
17 -10.5499 1.00000
18 -10.4449 1.00000
19 -10.2472 1.00000
20 -8.4254 1.00000
21 -7.6404 1.00000
22 -7.5683 1.00000
23 -7.3058 1.00000
24 -7.0097 1.00000
25 -6.8477 1.00000
26 -6.4971 1.00000
27 -5.4523 1.00000
28 -4.5352 1.00000
29 -1.1594 -0.00000
30 -0.5823 -0.00000
31 -0.3612 -0.00000
32 -0.2980 -0.00000
33 -0.0986 -0.00000
34 -0.0715 -0.00000
35 0.0824 -0.00000
36 0.1467 -0.00000
37 0.2080 -0.00000
38 0.2529 -0.00000
39 0.2758 -0.00000
40 0.3061 -0.00000
41 0.3279 -0.00000
42 0.3520 -0.00000
43 0.4133 -0.00000
44 0.4667 -0.00000
45 0.4852 -0.00000
46 0.5124 -0.00000
47 0.5542 -0.00000
48 0.5571 -0.00000
49 0.6152 -0.00000
50 0.6338 -0.00000
51 0.6517 -0.00000
52 0.6662 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4134 1.00000
2 -24.8772 1.00000
3 -24.6202 1.00000
4 -18.5518 1.00000
5 -17.2631 1.00000
6 -16.8931 1.00000
7 -16.4266 1.00000
8 -13.7012 1.00000
9 -13.0580 1.00000
10 -11.9152 1.00000
11 -11.5450 1.00000
12 -10.9660 1.00000
13 -10.8977 1.00000
14 -10.8597 1.00000
15 -10.7956 1.00000
16 -10.6988 1.00000
17 -10.4195 1.00000
18 -10.2399 1.00000
19 -10.2170 1.00000
20 -8.1301 1.00000
21 -7.5693 1.00000
22 -7.4039 1.00000
23 -7.2333 1.00000
24 -6.8065 1.00000
25 -6.7565 1.00000
26 -6.4244 1.00000
27 -2.9251 -0.00000
28 -2.8426 -0.00000
29 -0.8723 -0.00000
30 -0.4903 -0.00000
31 -0.2718 -0.00000
32 -0.1886 -0.00000
33 -0.0345 -0.00000
34 0.0446 -0.00000
35 0.1577 -0.00000
36 0.1860 -0.00000
37 0.2726 -0.00000
38 0.2917 -0.00000
39 0.3497 -0.00000
40 0.3578 -0.00000
41 0.3907 -0.00000
42 0.4248 -0.00000
43 0.4670 -0.00000
44 0.5094 -0.00000
45 0.5135 -0.00000
46 0.5605 -0.00000
47 0.5786 -0.00000
48 0.6051 -0.00000
49 0.6524 -0.00000
50 0.6687 -0.00000
51 0.6818 -0.00000
52 0.7064 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.688 27.476 0.003 -0.001 0.001 0.005 -0.002 0.003
27.476 38.350 0.004 -0.001 0.002 0.007 -0.003 0.003
0.003 0.004 4.366 0.002 0.001 8.145 0.005 0.001
-0.001 -0.001 0.002 4.370 0.000 0.005 8.152 0.000
0.001 0.002 0.001 0.000 4.365 0.001 0.000 8.143
0.005 0.007 8.145 0.005 0.001 15.206 0.008 0.002
-0.002 -0.003 0.005 8.152 0.000 0.008 15.218 0.000
0.003 0.003 0.001 0.000 8.143 0.002 0.000 15.202
pseudopotential strength for first ion, spin component: 2
19.619 27.380 -0.009 -0.022 -0.003 -0.017 -0.041 -0.005
27.380 38.216 -0.013 -0.031 -0.003 -0.024 -0.057 -0.007
-0.009 -0.013 4.338 -0.004 -0.001 8.093 -0.008 -0.002
-0.022 -0.031 -0.004 4.333 -0.002 -0.008 8.084 -0.004
-0.003 -0.003 -0.001 -0.002 4.342 -0.002 -0.004 8.101
-0.017 -0.024 8.093 -0.008 -0.002 15.109 -0.014 -0.004
-0.041 -0.057 -0.008 8.084 -0.004 -0.014 15.093 -0.007
-0.005 -0.007 -0.002 -0.004 8.101 -0.004 -0.007 15.124
total augmentation occupancy for first ion, spin component: 1
9.992 -5.202 -1.547 -2.376 -0.322 0.568 0.842 0.116
-5.202 3.038 1.037 1.617 0.217 -0.337 -0.500 -0.067
-1.547 1.037 4.725 -0.768 -0.275 -1.472 0.313 0.122
-2.376 1.617 -0.768 3.052 -0.503 0.315 -0.824 0.199
-0.322 0.217 -0.275 -0.503 5.830 0.122 0.199 -1.920
0.568 -0.337 -1.472 0.315 0.122 0.490 -0.112 -0.046
0.842 -0.500 0.313 -0.824 0.199 -0.112 0.255 -0.073
0.116 -0.067 0.122 0.199 -1.920 -0.046 -0.073 0.658
total augmentation occupancy for first ion, spin component: 2
0.599 -0.398 -0.010 -0.033 -0.005 -0.014 -0.018 -0.004
-0.398 0.362 0.151 0.276 0.049 -0.006 -0.016 -0.002
-0.010 0.151 0.252 0.247 0.045 -0.051 -0.011 -0.001
-0.033 0.276 0.247 0.533 0.073 -0.011 -0.059 -0.001
-0.005 0.049 0.045 0.073 0.133 -0.001 -0.001 -0.052
-0.014 -0.006 -0.051 -0.011 -0.001 0.015 -0.003 -0.001
-0.018 -0.016 -0.011 -0.059 -0.001 -0.003 0.010 -0.002
-0.004 -0.002 -0.001 -0.001 -0.052 -0.001 -0.002 0.020
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1598.61231 1429.07362 221.84263 159.52134 -329.86000 -292.64602
Hartree 2095.16947 1970.61800 1094.84159 81.31676 -278.52597 -240.53924
E(xc) -214.14317 -214.01995 -214.88272 0.35141 0.08028 0.11067
Local -4247.99189 -3956.53606 -1902.40163 -231.33841 609.00968 531.48025
n-local -85.93640 -89.17147 -95.90891 0.99226 -0.70117 -3.43869
augment 13.23077 14.01878 16.07850 -0.30077 -0.08035 0.85945
Kinetic 836.26366 840.43192 876.48108 -9.63109 -1.40331 3.91544
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.8511064 -4.6410162 -3.0053110 0.9115134 -1.4808456 -0.2581383
in kB -0.5141796 -0.6196442 -0.4012534 0.1217005 -0.1977148 -0.0344653
external PRESSURE = -0.5116924 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.537E+02 -.616E+02 -.103E+03 0.537E+02 0.615E+02 0.105E+03 -.122E+00 0.874E-01 -.184E+01 0.329E-04 0.972E-04 0.571E-04
0.458E+02 0.115E+03 0.144E+02 -.453E+02 -.118E+03 -.130E+02 -.398E+00 0.310E+01 -.107E+01 -.643E-04 -.447E-04 0.406E-04
-.283E+02 -.764E+02 -.307E+02 0.283E+02 0.776E+02 0.309E+02 -.530E+00 -.161E+01 -.929E+00 -.506E-05 0.503E-04 0.903E-04
0.154E+03 0.108E+03 -.101E+03 -.160E+03 -.109E+03 0.103E+03 0.600E+01 0.162E+01 -.237E+01 -.671E-04 -.225E-04 0.187E-03
-.170E+03 -.108E+03 0.275E+02 0.175E+03 0.113E+03 -.282E+02 -.522E+01 -.471E+01 0.734E+00 -.590E-04 0.183E-04 0.100E-03
0.111E+03 -.167E+03 -.164E+02 -.114E+03 0.173E+03 0.173E+02 0.341E+01 -.588E+01 -.125E+01 0.552E-04 0.242E-04 0.773E-04
0.365E+02 0.229E+02 0.383E+02 -.400E+02 -.248E+02 -.424E+02 0.363E+01 0.187E+01 0.409E+01 -.164E-04 -.504E-05 0.154E-04
0.560E+01 -.517E+02 0.274E+02 -.626E+01 0.564E+02 -.303E+02 0.645E+00 -.452E+01 0.301E+01 -.102E-04 0.433E-05 0.205E-04
-.301E+02 -.104E+02 -.472E+02 0.337E+02 0.108E+02 0.524E+02 -.329E+01 -.499E+00 -.480E+01 -.118E-04 0.360E-05 0.145E-04
0.176E+02 0.703E+02 -.436E+02 -.178E+02 -.758E+02 0.466E+02 0.101E-01 0.513E+01 -.287E+01 -.146E-05 -.119E-04 0.440E-04
0.346E+02 -.256E+02 -.644E+02 -.357E+02 0.294E+02 0.679E+02 0.115E+01 -.405E+01 -.346E+01 -.194E-05 0.769E-05 0.463E-04
0.686E+02 0.219E+02 0.337E+02 -.725E+02 -.219E+02 -.376E+02 0.389E+01 -.349E+00 0.406E+01 -.592E-05 -.872E-06 0.372E-04
-.793E+02 0.176E+02 0.238E+01 0.845E+02 -.203E+02 -.224E+01 -.507E+01 0.264E+01 -.141E+00 -.164E-04 0.219E-04 0.392E-04
-.193E+02 -.430E+02 0.628E+02 0.189E+02 0.457E+02 -.678E+02 0.530E+00 -.262E+01 0.500E+01 -.938E-05 -.503E-05 0.694E-04
-.266E+02 -.567E+02 -.433E+02 0.264E+02 0.601E+02 0.472E+02 0.159E-01 -.370E+01 -.404E+01 0.455E-05 -.130E-05 0.175E-04
0.790E+02 -.109E+02 0.339E+01 -.846E+02 0.977E+01 -.379E+01 0.561E+01 0.104E+01 0.312E+00 0.111E-04 0.216E-04 0.378E-04
0.561E+01 -.474E+02 -.614E+02 -.442E+01 0.492E+02 0.665E+02 -.946E+00 -.198E+01 -.513E+01 -.395E-05 0.184E-04 0.297E-04
0.138E+01 -.668E+02 0.430E+02 -.286E-01 0.708E+02 -.469E+02 -.133E+01 -.394E+01 0.386E+01 0.470E-05 0.133E-04 0.359E-04
-.112E+03 0.233E+03 -.547E+01 0.137E+03 -.260E+03 -.570E+01 -.255E+02 0.276E+02 0.112E+02 0.237E-04 0.701E-04 0.213E-03
-.126E+03 0.100E+03 0.903E+02 0.128E+03 -.129E+03 -.105E+03 -.174E+01 0.295E+02 0.147E+02 -.167E-03 0.207E-03 0.126E-04
0.967E+02 -.223E+02 0.133E+03 -.105E+03 0.289E+01 -.155E+03 0.856E+01 0.202E+02 0.217E+02 0.265E-03 0.702E-04 0.472E-04
-----------------------------------------------------------------------------------------------
0.108E+02 -.589E+02 -.407E+02 -.426E-13 -.373E-13 0.853E-13 -.107E+02 0.589E+02 0.407E+02 -.430E-04 0.537E-03 0.123E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.37967 9.55241 10.64547 -0.155921 -0.033674 0.175580
23.61149 9.89150 9.26134 0.102425 0.360558 0.343125
24.17116 11.01515 9.66225 -0.459940 -0.420110 -0.681315
4.67430 7.81350 11.43852 -0.109195 0.293544 -0.187615
8.80359 10.50859 9.69849 -0.257807 -0.183652 -0.030847
4.31815 11.46170 10.27308 0.370023 -0.618476 -0.268333
22.93089 9.55486 8.48142 0.105496 0.001717 -0.038407
24.04572 11.92968 9.06450 -0.010821 0.119175 0.024740
24.78203 11.10982 10.54959 0.257367 -0.061924 0.350964
4.66470 6.86547 11.96937 -0.196848 -0.321494 0.162398
4.46109 8.64487 12.14205 0.017222 -0.242927 0.073136
3.90716 7.86749 10.64912 -0.068981 -0.257566 0.098607
9.77658 10.00246 9.72655 0.051746 -0.056920 -0.003350
8.69937 11.02240 8.73253 0.039367 0.116488 0.003515
8.77952 11.25289 10.52190 -0.195565 -0.228925 -0.137650
3.24228 11.25771 10.21195 -0.074193 -0.081371 -0.091018
4.52199 11.84146 11.28936 0.251361 -0.173070 -0.073593
4.57970 12.22764 9.52980 0.013948 0.063359 0.028916
5.97472 7.94814 10.84342 0.202954 0.513481 0.021070
7.78069 9.49519 9.78685 0.246994 0.361174 -0.030993
5.02062 10.22313 9.94343 -0.129633 0.850612 0.261070
-----------------------------------------------------------------------------------
total drift: 0.004463 -0.006741 -0.006407
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.1257209075 eV
energy without entropy= -112.1315188129 energy(sigma->0) = -112.12765354
d Force = 0.1558715E-01[ 0.443E-03, 0.307E-01] d Energy = 0.1558129E-01 0.586E-05
d Force = 0.1158887E+01[ 0.122E+01, 0.109E+01] d Ewald = 0.1158860E+01 0.274E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.2771509E-01 (-0.3461143E+00)
number of electron 53.9999972 magnetization 1.9999996
augmentation part 2.4322857 magnetization 0.0657120
free energy = -0.112153430892E+03 energy without entropy= -0.112159228797E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.6427852E-02 (-0.8183244E-02)
number of electron 53.9999973 magnetization 1.9999996
augmentation part 2.4335311 magnetization 0.0660735
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8453
0.8453
free energy = -0.112159858743E+03 energy without entropy= -0.112165656649E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 3) ---------------------------------------
eigenvalue-minimisations : 296
total energy-change (2. order) : 0.1678928E-03 (-0.2035901E-03)
number of electron 53.9999973 magnetization 1.9999996
augmentation part 2.4329569 magnetization 0.0660867
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2171
0.8958 1.5383
free energy = -0.112159690850E+03 energy without entropy= -0.112165488756E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 4) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.4074694E-05 (-0.9478832E-04)
number of electron 53.9999973 magnetization 1.9999996
augmentation part 2.4333232 magnetization 0.0660942
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2364
2.0987 0.9452 0.6652
free energy = -0.112159694925E+03 energy without entropy= -0.112165492831E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 5) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.8879999E-04 (-0.2109949E-04)
number of electron 53.9999973 magnetization 1.9999996
augmentation part 2.4331969 magnetization 0.0660575
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2141
2.2803 0.9798 0.9798 0.6168
free energy = -0.112159783725E+03 energy without entropy= -0.112165581630E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 6) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.3405760E-04 (-0.4972902E-05)
number of electron 53.9999973 magnetization 1.9999996
augmentation part 2.4330441 magnetization 0.0660676
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1899
2.4332 1.1025 1.1025 0.6938 0.6173
free energy = -0.112159817783E+03 energy without entropy= -0.112165615688E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 7) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.2416629E-04 (-0.3646774E-06)
number of electron 53.9999973 magnetization 1.9999996
augmentation part 2.4330681 magnetization 0.0660648
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2234
2.4364 1.3167 1.3167 0.8741 0.7973 0.5990
free energy = -0.112159841949E+03 energy without entropy= -0.112165639854E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 8) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.4947040E-04 (-0.9559941E-06)
number of electron 53.9999973 magnetization 1.9999995
augmentation part 2.4330948 magnetization 0.0660627
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2480
2.5774 1.9269 1.0623 0.9433 0.9433 0.6039 0.6788
free energy = -0.112159891419E+03 energy without entropy= -0.112165689325E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 9) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.2383113E-04 (-0.2894627E-06)
number of electron 53.9999973 magnetization 1.9999995
augmentation part 2.4331058 magnetization 0.0660649
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2181
2.6170 2.0726 0.9628 0.9628 0.9260 0.9260 0.6020 0.6759
free energy = -0.112159915251E+03 energy without entropy= -0.112165713156E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 10) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.2482366E-04 (-0.2854312E-06)
number of electron 53.9999973 magnetization 1.9999995
augmentation part 2.4331068 magnetization 0.0660648
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2617
2.6629 2.2874 1.1291 1.1291 1.0624 1.0624 0.7560 0.6040 0.6618
free energy = -0.112159940074E+03 energy without entropy= -0.112165737980E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 11) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.3587274E-04 (-0.2504866E-06)
number of electron 53.9999973 magnetization 1.9999995
augmentation part 2.4331048 magnetization 0.0660651
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3263
2.8658 2.5823 1.6731 1.3042 1.0096 1.0096 0.7835 0.7835 0.6124 0.6387
free energy = -0.112159975947E+03 energy without entropy= -0.112165773852E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 12) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.2333160E-04 (-0.1886754E-06)
number of electron 53.9999973 magnetization 1.9999995
augmentation part 2.4331094 magnetization 0.0660647
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4385
4.2092 2.5440 1.9342 1.0724 1.0724 1.0432 1.0004 1.0004 0.7022 0.6081
0.6366
free energy = -0.112159999279E+03 energy without entropy= -0.112165797184E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 13) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1589152E-04 (-0.1415883E-06)
number of electron 53.9999973 magnetization 1.9999995
augmentation part 2.4331154 magnetization 0.0660647
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4825
5.1305 2.5004 1.9184 1.1076 1.1076 1.2009 1.2009 0.8421 0.8421 0.6935
0.6076 0.6387
free energy = -0.112160015170E+03 energy without entropy= -0.112165813075E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 14) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1036778E-04 (-0.6889642E-07)
number of electron 53.9999973 magnetization 1.9999995
augmentation part 2.4331134 magnetization 0.0660649
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5227
5.7558 2.5091 1.8393 1.5138 1.1089 1.1089 1.2066 1.0397 1.0397 0.7638
0.6703 0.6106 0.6289
free energy = -0.112160025538E+03 energy without entropy= -0.112165823443E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 15) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.6778666E-05 (-0.3360877E-07)
number of electron 53.9999973 magnetization 1.9999995
augmentation part 2.4331134 magnetization 0.0660649
free energy = -0.112160032317E+03 energy without entropy= -0.112165830222E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.0759 2 -59.0314 3 -58.9030 4 -59.4909 5 -59.7590
6 -59.8055 7 -42.8184 8 -42.3508 9 -42.4269 10 -41.9015
11 -41.9168 12 -41.7438 13 -41.9753 14 -41.9722 15 -42.0316
16 -42.0528 17 -42.0837 18 -42.0134 19 -80.3443 20 -80.6188
21 -80.5634
E-fermi : -4.4181 XC(G=0): -0.2904 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5684 1.00000
2 -25.0347 1.00000
3 -24.8126 1.00000
4 -18.9617 1.00000
5 -17.2864 1.00000
6 -16.8861 1.00000
7 -16.4882 1.00000
8 -14.1704 1.00000
9 -13.2266 1.00000
10 -12.0180 1.00000
11 -11.6447 1.00000
12 -11.2397 1.00000
13 -11.0906 1.00000
14 -10.9035 1.00000
15 -10.8272 1.00000
16 -10.7163 1.00000
17 -10.5245 1.00000
18 -10.4780 1.00000
19 -10.2792 1.00000
20 -8.4071 1.00000
21 -7.6486 1.00000
22 -7.5374 1.00000
23 -7.2916 1.00000
24 -7.0224 1.00000
25 -6.8657 1.00000
26 -6.4984 1.00000
27 -5.4497 1.00000
28 -4.5865 1.00000
29 -1.1381 -0.00000
30 -0.5708 -0.00000
31 -0.3610 -0.00000
32 -0.3000 -0.00000
33 -0.0985 -0.00000
34 -0.0465 -0.00000
35 0.0831 -0.00000
36 0.1512 -0.00000
37 0.2050 -0.00000
38 0.2455 -0.00000
39 0.2758 -0.00000
40 0.3267 -0.00000
41 0.3313 -0.00000
42 0.3516 -0.00000
43 0.4044 -0.00000
44 0.4712 -0.00000
45 0.4836 -0.00000
46 0.5087 -0.00000
47 0.5470 -0.00000
48 0.5630 -0.00000
49 0.6095 -0.00000
50 0.6228 -0.00000
51 0.6501 -0.00000
52 0.6690 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4554 1.00000
2 -24.9213 1.00000
3 -24.7006 1.00000
4 -18.5656 1.00000
5 -17.2526 1.00000
6 -16.8576 1.00000
7 -16.4632 1.00000
8 -13.6927 1.00000
9 -13.0989 1.00000
10 -11.9485 1.00000
11 -11.5774 1.00000
12 -10.9805 1.00000
13 -10.9220 1.00000
14 -10.8706 1.00000
15 -10.8044 1.00000
16 -10.6856 1.00000
17 -10.4520 1.00000
18 -10.2493 1.00000
19 -10.2090 1.00000
20 -8.1113 1.00000
21 -7.5785 1.00000
22 -7.3742 1.00000
23 -7.2192 1.00000
24 -6.8190 1.00000
25 -6.7688 1.00000
26 -6.4310 1.00000
27 -2.9284 -0.00000
28 -2.8927 -0.00000
29 -0.8516 -0.00000
30 -0.4788 -0.00000
31 -0.2664 -0.00000
32 -0.1881 -0.00000
33 -0.0340 -0.00000
34 0.0653 -0.00000
35 0.1636 -0.00000
36 0.1843 -0.00000
37 0.2784 -0.00000
38 0.2850 -0.00000
39 0.3455 -0.00000
40 0.3677 -0.00000
41 0.3990 -0.00000
42 0.4275 -0.00000
43 0.4766 -0.00000
44 0.5115 -0.00000
45 0.5161 -0.00000
46 0.5581 -0.00000
47 0.5895 -0.00000
48 0.6111 -0.00000
49 0.6446 -0.00000
50 0.6730 -0.00000
51 0.6880 -0.00000
52 0.7072 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.692 27.481 0.003 -0.000 0.001 0.005 -0.001 0.002
27.481 38.356 0.004 -0.001 0.002 0.006 -0.002 0.003
0.003 0.004 4.366 0.003 0.001 8.146 0.005 0.001
-0.000 -0.001 0.003 4.370 0.000 0.005 8.153 0.000
0.001 0.002 0.001 0.000 4.365 0.001 0.000 8.144
0.005 0.006 8.146 0.005 0.001 15.207 0.008 0.003
-0.001 -0.002 0.005 8.153 0.000 0.008 15.219 0.000
0.002 0.003 0.001 0.000 8.144 0.003 0.000 15.204
pseudopotential strength for first ion, spin component: 2
19.622 27.384 -0.009 -0.022 -0.003 -0.017 -0.040 -0.005
27.384 38.222 -0.013 -0.030 -0.004 -0.024 -0.056 -0.007
-0.009 -0.013 4.338 -0.004 -0.001 8.094 -0.008 -0.002
-0.022 -0.030 -0.004 4.333 -0.002 -0.008 8.084 -0.004
-0.003 -0.004 -0.001 -0.002 4.342 -0.002 -0.004 8.101
-0.017 -0.024 8.094 -0.008 -0.002 15.111 -0.014 -0.004
-0.040 -0.056 -0.008 8.084 -0.004 -0.014 15.094 -0.007
-0.005 -0.007 -0.002 -0.004 8.101 -0.004 -0.007 15.124
total augmentation occupancy for first ion, spin component: 1
9.942 -5.173 -1.557 -2.389 -0.364 0.572 0.848 0.132
-5.173 3.022 1.042 1.628 0.242 -0.339 -0.504 -0.077
-1.557 1.042 4.755 -0.779 -0.259 -1.484 0.318 0.116
-2.389 1.628 -0.779 3.067 -0.484 0.319 -0.829 0.192
-0.364 0.242 -0.259 -0.484 5.726 0.116 0.191 -1.881
0.572 -0.339 -1.484 0.319 0.116 0.495 -0.114 -0.044
0.848 -0.504 0.318 -0.829 0.191 -0.114 0.257 -0.071
0.132 -0.077 0.116 0.192 -1.881 -0.044 -0.071 0.644
total augmentation occupancy for first ion, spin component: 2
0.598 -0.396 -0.011 -0.033 -0.006 -0.013 -0.018 -0.003
-0.396 0.361 0.151 0.278 0.050 -0.007 -0.016 -0.003
-0.011 0.151 0.252 0.247 0.045 -0.051 -0.011 -0.001
-0.033 0.278 0.247 0.539 0.074 -0.011 -0.060 -0.001
-0.006 0.050 0.045 0.074 0.132 -0.001 -0.002 -0.052
-0.013 -0.007 -0.051 -0.011 -0.001 0.016 -0.003 -0.001
-0.018 -0.016 -0.011 -0.060 -0.002 -0.003 0.010 -0.002
-0.003 -0.003 -0.001 -0.001 -0.052 -0.001 -0.002 0.020
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1597.16989 1432.91020 223.31801 160.80694 -331.13256 -293.51652
Hartree 2095.63632 1971.23684 1096.99734 82.00749 -280.03726 -241.33349
E(xc) -214.20045 -214.07078 -214.95033 0.35187 0.07988 0.10691
Local -4247.17494 -3960.32910 -1906.34583 -233.19493 612.00569 533.12805
n-local -86.23804 -89.38124 -95.97366 1.04537 -0.77423 -3.39663
augment 13.26362 14.03969 16.07197 -0.31001 -0.07368 0.85669
Kinetic 836.88596 840.54358 876.81852 -9.84987 -1.15229 4.00228
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.7135049 -4.1066801 -3.1198301 0.8568564 -1.0844554 -0.1527061
in kB -0.4958078 -0.5483025 -0.4165434 0.1144030 -0.1447908 -0.0203885
external PRESSURE = -0.4868846 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.541E+02 -.609E+02 -.106E+03 0.540E+02 0.608E+02 0.108E+03 0.153E-01 0.164E+00 -.192E+01 -.135E-03 0.211E-03 -.855E-04
0.460E+02 0.116E+03 0.142E+02 -.456E+02 -.118E+03 -.128E+02 -.385E+00 0.304E+01 -.110E+01 -.710E-04 -.945E-05 0.101E-04
-.290E+02 -.770E+02 -.301E+02 0.291E+02 0.783E+02 0.304E+02 -.466E+00 -.155E+01 -.734E+00 -.783E-04 -.501E-05 0.979E-05
0.153E+03 0.109E+03 -.100E+03 -.159E+03 -.110E+03 0.102E+03 0.605E+01 0.154E+01 -.229E+01 -.134E-03 -.136E-03 0.113E-03
-.172E+03 -.109E+03 0.278E+02 0.177E+03 0.113E+03 -.286E+02 -.521E+01 -.463E+01 0.734E+00 0.581E-04 0.904E-04 0.365E-05
0.113E+03 -.169E+03 -.163E+02 -.116E+03 0.175E+03 0.174E+02 0.344E+01 -.575E+01 -.121E+01 0.140E-03 -.246E-03 -.680E-04
0.366E+02 0.231E+02 0.382E+02 -.401E+02 -.250E+02 -.423E+02 0.365E+01 0.188E+01 0.408E+01 -.147E-04 0.116E-06 0.660E-05
0.553E+01 -.520E+02 0.270E+02 -.619E+01 0.566E+02 -.300E+02 0.635E+00 -.456E+01 0.297E+01 -.213E-04 0.495E-05 0.159E-05
-.298E+02 -.103E+02 -.473E+02 0.332E+02 0.107E+02 0.523E+02 -.322E+01 -.482E+00 -.477E+01 -.212E-04 -.329E-05 0.863E-05
0.178E+02 0.700E+02 -.433E+02 -.180E+02 -.752E+02 0.462E+02 0.600E-01 0.505E+01 -.284E+01 -.183E-04 -.122E-03 0.667E-04
0.347E+02 -.255E+02 -.645E+02 -.359E+02 0.295E+02 0.682E+02 0.116E+01 -.408E+01 -.353E+01 -.244E-04 0.223E-04 0.664E-04
0.685E+02 0.220E+02 0.339E+02 -.726E+02 -.219E+02 -.381E+02 0.393E+01 -.327E+00 0.411E+01 -.604E-04 -.364E-04 -.381E-04
-.794E+02 0.179E+02 0.219E+01 0.845E+02 -.206E+02 -.205E+01 -.505E+01 0.264E+01 -.161E+00 -.609E-04 0.227E-04 0.206E-04
-.198E+02 -.433E+02 0.626E+02 0.194E+02 0.461E+02 -.676E+02 0.482E+00 -.265E+01 0.497E+01 -.167E-04 -.466E-04 0.801E-04
-.269E+02 -.568E+02 -.434E+02 0.267E+02 0.603E+02 0.473E+02 -.500E-02 -.371E+01 -.403E+01 -.163E-05 -.495E-04 -.293E-04
0.791E+02 -.108E+02 0.324E+01 -.847E+02 0.966E+01 -.362E+01 0.557E+01 0.103E+01 0.287E+00 0.836E-04 -.275E-04 0.127E-04
0.593E+01 -.476E+02 -.614E+02 -.479E+01 0.494E+02 0.663E+02 -.910E+00 -.199E+01 -.507E+01 -.388E-05 -.550E-04 -.450E-04
0.203E+01 -.673E+02 0.424E+02 -.768E+00 0.713E+02 -.461E+02 -.125E+01 -.399E+01 0.375E+01 0.558E-05 -.109E-03 0.593E-04
-.111E+03 0.233E+03 -.603E+01 0.137E+03 -.260E+03 -.521E+01 -.255E+02 0.274E+02 0.113E+02 0.648E-04 -.608E-04 0.156E-04
-.124E+03 0.101E+03 0.913E+02 0.125E+03 -.130E+03 -.106E+03 -.108E+01 0.294E+02 0.151E+02 0.108E-03 0.284E-03 -.173E-03
0.940E+02 -.207E+02 0.134E+03 -.102E+03 0.877E+00 -.156E+03 0.764E+01 0.204E+02 0.222E+02 -.505E-04 0.370E-03 -.178E-03
-----------------------------------------------------------------------------------------------
0.105E+02 -.590E+02 -.419E+02 0.142E-13 0.178E-13 -.284E-13 -.104E+02 0.590E+02 0.419E+02 -.251E-03 0.991E-04 -.143E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.37907 9.55508 10.65546 -0.051409 0.025640 0.003593
23.61256 9.89231 9.26120 0.015714 0.217548 0.257714
24.17111 11.01432 9.65566 -0.286380 -0.251148 -0.418949
4.67248 7.80995 11.43996 0.011850 0.100104 -0.098593
8.79811 10.50687 9.69616 -0.099887 -0.049778 -0.040402
4.32625 11.45612 10.26678 0.185415 -0.245307 -0.125289
22.93071 9.55262 8.48476 0.093675 -0.017107 -0.057355
24.04758 11.93410 9.06712 -0.021579 0.119104 -0.015001
24.77919 11.10771 10.55039 0.194229 -0.069794 0.231720
4.65615 6.85833 11.97431 -0.132005 -0.192486 0.061467
4.45969 8.63454 12.14442 -0.023706 -0.132655 0.139505
3.90969 7.86025 10.65217 -0.154508 -0.230638 -0.001081
9.77035 9.99789 9.72776 0.049247 -0.039314 -0.016367
8.70222 11.02863 8.73262 0.034416 0.083864 0.001422
8.77764 11.25216 10.51836 -0.193644 -0.217896 -0.111674
3.24837 11.25198 10.20942 -0.039778 -0.079683 -0.094332
4.52616 11.84201 11.28493 0.231913 -0.212113 -0.122908
4.57607 12.23913 9.53275 0.018650 -0.029244 0.033433
5.97482 7.95239 10.84656 0.136058 0.415052 0.063467
7.77615 9.50355 9.78112 0.002762 0.226097 0.075855
5.03107 10.23612 9.93907 0.028967 0.579754 0.233775
-----------------------------------------------------------------------------------
total drift: 0.001316 -0.004089 0.003449
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.1600323165 eV
energy without entropy= -112.1658302219 energy(sigma->0) = -112.16196495
d Force = 0.3425688E-01[ 0.262E-01, 0.423E-01] d Energy = 0.3431141E-01-0.545E-04
d Force =-0.3869747E+01[-0.385E+01,-0.389E+01] d Ewald =-0.3869642E+01-0.105E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.034311 1 .order -0.034257 -0.042322 -0.026192
(g-gl).g = 0.193E+00 g.g = 0.197E+00 gl.gl = 0.382E+00
g(Force) = 0.197E+00 g(Stress)= 0.000E+00 ortho = 0.265E-02
gamma = 0.50524
trial = 0.21314
opt step = 0.55921 (harmonic = 0.55921) maximal distance =0.03409432
next E = -112.181242 (d E = -0.05552)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.2836316E-02 (-0.9148224E+00)
number of electron 53.9999916 magnetization 1.9999995
augmentation part 2.4391530 magnetization 0.0655048
free energy = -0.112162861854E+03 energy without entropy= -0.112168659759E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 2) ---------------------------------------
eigenvalue-minimisations : 260
total energy-change (2. order) :-0.1741277E-01 (-0.2190305E-01)
number of electron 53.9999916 magnetization 1.9999995
augmentation part 2.4418788 magnetization 0.0660698
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8359
0.8359
free energy = -0.112180274626E+03 energy without entropy= -0.112186072532E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 3) ---------------------------------------
eigenvalue-minimisations : 304
total energy-change (2. order) : 0.4979167E-03 (-0.5632169E-03)
number of electron 53.9999916 magnetization 1.9999995
augmentation part 2.4405212 magnetization 0.0661247
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2240
0.8986 1.5494
free energy = -0.112179776710E+03 energy without entropy= -0.112185574615E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 4) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1022974E-04 (-0.2685950E-03)
number of electron 53.9999916 magnetization 1.9999995
augmentation part 2.4408878 magnetization 0.0661613
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2341
2.0835 0.9413 0.6774
free energy = -0.112179786939E+03 energy without entropy= -0.112185584845E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 5) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.2271262E-03 (-0.5680953E-04)
number of electron 53.9999916 magnetization 1.9999995
augmentation part 2.4406883 magnetization 0.0661024
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2112
2.2711 0.9753 0.9753 0.6230
free energy = -0.112180014066E+03 energy without entropy= -0.112185811971E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 6) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.8194053E-04 (-0.1546134E-04)
number of electron 53.9999916 magnetization 1.9999995
augmentation part 2.4404892 magnetization 0.0661175
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1858
2.4323 1.0929 1.0929 0.6927 0.6183
free energy = -0.112180096006E+03 energy without entropy= -0.112185893912E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 7) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.4826628E-04 (-0.1097033E-05)
number of electron 53.9999916 magnetization 1.9999994
augmentation part 2.4405213 magnetization 0.0661133
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2080
2.4307 1.2763 1.2763 0.8321 0.8321 0.6003
free energy = -0.112180144272E+03 energy without entropy= -0.112185942178E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 8) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1002204E-03 (-0.2967197E-05)
number of electron 53.9999916 magnetization 1.9999994
augmentation part 2.4405829 magnetization 0.0661091
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2375
2.5771 1.8627 1.0872 0.9253 0.9253 0.6793 0.6059
free energy = -0.112180244493E+03 energy without entropy= -0.112186042398E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 9) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.5437128E-04 (-0.6387711E-06)
number of electron 53.9999916 magnetization 1.9999994
augmentation part 2.4405913 magnetization 0.0661127
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2233
2.6294 2.0854 0.9506 0.9506 0.9424 0.9424 0.6040 0.6817
free energy = -0.112180298864E+03 energy without entropy= -0.112186096770E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 10) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.5644884E-04 (-0.9074781E-06)
number of electron 53.9999916 magnetization 1.9999994
augmentation part 2.4405942 magnetization 0.0661146
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2496
2.6749 2.2875 1.1239 1.1239 1.0025 1.0025 0.7602 0.6050 0.6658
free energy = -0.112180355313E+03 energy without entropy= -0.112186153218E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 11) ---------------------------------------
eigenvalue-minimisations : 196
total energy-change (2. order) :-0.7954266E-04 (-0.4792779E-06)
number of electron 53.9999916 magnetization 1.9999994
augmentation part 2.4405926 magnetization 0.0661145
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3322
2.9511 2.6123 1.7054 1.2976 0.9520 0.9520 0.7968 0.7968 0.6114 0.6464
free energy = -0.112180434856E+03 energy without entropy= -0.112186232761E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 12) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.5634158E-04 (-0.5543366E-06)
number of electron 53.9999916 magnetization 1.9999994
augmentation part 2.4405960 magnetization 0.0661138
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4153
4.0916 2.5903 1.9127 0.9918 0.9918 1.0666 0.9891 0.9891 0.6994 0.6094
0.6370
free energy = -0.112180491197E+03 energy without entropy= -0.112186289103E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 13) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.2770256E-04 (-0.2561883E-06)
number of electron 53.9999916 magnetization 1.9999994
augmentation part 2.4406030 magnetization 0.0661133
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4541
5.0432 2.5192 1.9244 1.0255 1.0255 1.1633 1.1633 0.8065 0.8065 0.7164
0.6083 0.6476
free energy = -0.112180518900E+03 energy without entropy= -0.112186316805E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 14) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1957883E-04 (-0.1151144E-06)
number of electron 53.9999916 magnetization 1.9999994
augmentation part 2.4405986 magnetization 0.0661138
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5026
5.6679 2.5072 1.9467 1.3645 1.3645 0.9967 0.9967 0.9896 0.9896 0.7822
0.6850 0.6103 0.6334
free energy = -0.112180538478E+03 energy without entropy= -0.112186336384E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 15) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.1836839E-04 (-0.9301402E-07)
number of electron 53.9999916 magnetization 1.9999994
augmentation part 2.4406001 magnetization 0.0661140
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5376
6.1263 2.5544 1.9164 1.9164 1.0006 1.0006 1.2370 1.2370 0.9530 0.9530
0.7416 0.6040 0.6429 0.6429
free energy = -0.112180556847E+03 energy without entropy= -0.112186354753E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 16) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.1207753E-04 (-0.5255578E-07)
number of electron 53.9999916 magnetization 1.9999994
augmentation part 2.4406013 magnetization 0.0661139
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5839
6.7936 2.4610 2.4610 1.9236 1.3952 1.2987 0.9904 0.9904 1.0061 1.0061
0.8137 0.7341 0.6042 0.6398 0.6398
free energy = -0.112180568924E+03 energy without entropy= -0.112186366830E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 17) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.7801786E-05 (-0.3348407E-07)
number of electron 53.9999916 magnetization 1.9999994
augmentation part 2.4406013 magnetization 0.0661139
free energy = -0.112180576726E+03 energy without entropy= -0.112186374632E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.1308 2 -59.0173 3 -58.8957 4 -59.5456 5 -59.7219
6 -59.7784 7 -42.8196 8 -42.3667 9 -42.3525 10 -41.8878
11 -42.0348 12 -41.8649 13 -41.9147 14 -41.9109 15 -41.9896
16 -41.9668 17 -41.9767 18 -41.9011 19 -80.4093 20 -80.6142
21 -80.6179
E-fermi : -4.5045 XC(G=0): -0.2909 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.6485 1.00000
2 -25.1245 1.00000
3 -24.9246 1.00000
4 -18.9851 1.00000
5 -17.2749 1.00000
6 -16.8307 1.00000
7 -16.5414 1.00000
8 -14.1550 1.00000
9 -13.2930 1.00000
10 -12.0753 1.00000
11 -11.6998 1.00000
12 -11.2748 1.00000
13 -11.1332 1.00000
14 -10.9202 1.00000
15 -10.8347 1.00000
16 -10.7006 1.00000
17 -10.5348 1.00000
18 -10.4828 1.00000
19 -10.3279 1.00000
20 -8.3801 1.00000
21 -7.6666 1.00000
22 -7.4796 1.00000
23 -7.2632 1.00000
24 -7.0431 1.00000
25 -6.9031 1.00000
26 -6.4860 1.00000
27 -5.4442 1.00000
28 -4.6728 1.00000
29 -1.1042 -0.00000
30 -0.5689 -0.00000
31 -0.3687 -0.00000
32 -0.3024 -0.00000
33 -0.1043 -0.00000
34 -0.0154 -0.00000
35 0.0815 -0.00000
36 0.1523 -0.00000
37 0.2007 -0.00000
38 0.2418 -0.00000
39 0.2720 -0.00000
40 0.3269 -0.00000
41 0.3381 -0.00000
42 0.3607 -0.00000
43 0.4010 -0.00000
44 0.4725 -0.00000
45 0.4844 -0.00000
46 0.5084 -0.00000
47 0.5474 -0.00000
48 0.5649 -0.00000
49 0.6054 -0.00000
50 0.6196 -0.00000
51 0.6516 -0.00000
52 0.6707 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5339 1.00000
2 -25.0084 1.00000
3 -24.8169 1.00000
4 -18.5880 1.00000
5 -17.2399 1.00000
6 -16.8010 1.00000
7 -16.5160 1.00000
8 -13.6792 1.00000
9 -13.1660 1.00000
10 -12.0052 1.00000
11 -11.6303 1.00000
12 -11.0195 1.00000
13 -10.9603 1.00000
14 -10.8850 1.00000
15 -10.8142 1.00000
16 -10.6665 1.00000
17 -10.5073 1.00000
18 -10.2985 1.00000
19 -10.1581 1.00000
20 -8.0845 1.00000
21 -7.5933 1.00000
22 -7.3211 1.00000
23 -7.1911 1.00000
24 -6.8395 1.00000
25 -6.7985 1.00000
26 -6.4260 1.00000
27 -2.9791 -0.00000
28 -2.9335 -0.00000
29 -0.8188 -0.00000
30 -0.4799 -0.00000
31 -0.2687 -0.00000
32 -0.1890 -0.00000
33 -0.0368 -0.00000
34 0.0907 -0.00000
35 0.1639 -0.00000
36 0.1843 -0.00000
37 0.2800 -0.00000
38 0.2846 -0.00000
39 0.3420 -0.00000
40 0.3667 -0.00000
41 0.4001 -0.00000
42 0.4292 -0.00000
43 0.4798 -0.00000
44 0.5118 -0.00000
45 0.5173 -0.00000
46 0.5550 -0.00000
47 0.5978 -0.00000
48 0.6085 -0.00000
49 0.6454 -0.00000
50 0.6689 -0.00000
51 0.6899 -0.00000
52 0.7073 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.698 27.489 0.002 0.001 0.001 0.004 0.001 0.002
27.489 38.368 0.003 0.001 0.001 0.006 0.001 0.002
0.002 0.003 4.367 0.003 0.001 8.147 0.005 0.001
0.001 0.001 0.003 4.370 0.000 0.005 8.154 0.000
0.001 0.001 0.001 0.000 4.366 0.001 0.000 8.145
0.004 0.006 8.147 0.005 0.001 15.210 0.009 0.003
0.001 0.001 0.005 8.154 0.000 0.009 15.222 0.001
0.002 0.002 0.001 0.000 8.145 0.003 0.001 15.206
pseudopotential strength for first ion, spin component: 2
19.627 27.391 -0.009 -0.021 -0.003 -0.017 -0.039 -0.006
27.391 38.232 -0.013 -0.029 -0.004 -0.024 -0.054 -0.008
-0.009 -0.013 4.339 -0.004 -0.001 8.095 -0.008 -0.002
-0.021 -0.029 -0.004 4.333 -0.002 -0.008 8.085 -0.004
-0.003 -0.004 -0.001 -0.002 4.342 -0.002 -0.004 8.101
-0.017 -0.024 8.095 -0.008 -0.002 15.113 -0.014 -0.004
-0.039 -0.054 -0.008 8.085 -0.004 -0.014 15.095 -0.006
-0.006 -0.008 -0.002 -0.004 8.101 -0.004 -0.006 15.125
total augmentation occupancy for first ion, spin component: 1
9.853 -5.120 -1.578 -2.405 -0.428 0.580 0.854 0.157
-5.120 2.993 1.053 1.641 0.282 -0.344 -0.507 -0.092
-1.578 1.053 4.802 -0.796 -0.229 -1.503 0.324 0.106
-2.405 1.641 -0.796 3.085 -0.452 0.325 -0.836 0.180
-0.428 0.282 -0.229 -0.452 5.552 0.106 0.180 -1.815
0.580 -0.344 -1.503 0.325 0.106 0.502 -0.116 -0.040
0.854 -0.507 0.324 -0.836 0.180 -0.116 0.260 -0.066
0.157 -0.092 0.106 0.180 -1.815 -0.040 -0.066 0.619
total augmentation occupancy for first ion, spin component: 2
0.597 -0.394 -0.012 -0.033 -0.007 -0.012 -0.018 -0.002
-0.394 0.359 0.152 0.281 0.052 -0.008 -0.017 -0.003
-0.012 0.152 0.252 0.249 0.046 -0.052 -0.011 -0.001
-0.033 0.281 0.249 0.548 0.076 -0.011 -0.061 -0.002
-0.007 0.052 0.046 0.076 0.131 -0.001 -0.002 -0.051
-0.012 -0.008 -0.052 -0.011 -0.001 0.016 -0.003 -0.001
-0.018 -0.017 -0.011 -0.061 -0.002 -0.003 0.010 -0.002
-0.002 -0.003 -0.001 -0.002 -0.051 -0.001 -0.002 0.019
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1595.00608 1438.84878 225.74595 162.79285 -333.05403 -294.95196
Hartree 2096.40192 1972.09485 1100.50382 83.08256 -282.46797 -242.60945
E(xc) -214.28850 -214.14946 -215.05537 0.35216 0.07895 0.10051
Local -4245.98208 -3966.05787 -1912.78747 -236.08167 616.74176 535.80216
n-local -86.71255 -89.69408 -96.05373 1.13457 -0.89504 -3.33501
augment 13.31443 14.07054 16.05785 -0.32504 -0.06338 0.85162
Kinetic 837.89952 840.74353 877.33202 -10.21458 -0.75191 4.14350
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.4170266 -3.1995667 -3.3127890 0.7408589 -0.4116259 0.0013610
in kB -0.4562236 -0.4271894 -0.4423063 0.0989156 -0.0549581 0.0001817
external PRESSURE = -0.4419064 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.546E+02 -.598E+02 -.111E+03 0.545E+02 0.597E+02 0.112E+03 0.219E+00 0.300E+00 -.206E+01 -.757E-04 0.313E-04 -.159E-04
0.462E+02 0.117E+03 0.138E+02 -.460E+02 -.119E+03 -.126E+02 -.367E+00 0.296E+01 -.116E+01 -.523E-04 0.123E-04 0.261E-04
-.301E+02 -.779E+02 -.292E+02 0.304E+02 0.794E+02 0.296E+02 -.364E+00 -.145E+01 -.423E+00 -.387E-04 0.498E-04 0.508E-04
0.152E+03 0.110E+03 -.988E+02 -.157E+03 -.111E+03 0.101E+03 0.613E+01 0.142E+01 -.217E+01 0.351E-04 -.644E-05 -.101E-04
-.174E+03 -.109E+03 0.283E+02 0.180E+03 0.114E+03 -.291E+02 -.518E+01 -.450E+01 0.731E+00 0.976E-04 0.141E-03 0.113E-04
0.117E+03 -.172E+03 -.163E+02 -.121E+03 0.178E+03 0.176E+02 0.348E+01 -.551E+01 -.114E+01 0.842E-04 -.699E-04 -.281E-04
0.368E+02 0.234E+02 0.380E+02 -.404E+02 -.254E+02 -.421E+02 0.368E+01 0.191E+01 0.407E+01 -.201E-04 -.273E-05 -.363E-05
0.542E+01 -.523E+02 0.264E+02 -.608E+01 0.571E+02 -.294E+02 0.618E+00 -.463E+01 0.290E+01 -.145E-04 0.372E-05 0.832E-05
-.293E+02 -.101E+02 -.473E+02 0.325E+02 0.105E+02 0.521E+02 -.310E+01 -.456E+00 -.470E+01 -.201E-04 0.191E-05 0.248E-06
0.180E+02 0.694E+02 -.429E+02 -.182E+02 -.743E+02 0.455E+02 0.137E+00 0.493E+01 -.279E+01 0.281E-06 -.445E-05 -.196E-05
0.348E+02 -.255E+02 -.647E+02 -.361E+02 0.296E+02 0.686E+02 0.118E+01 -.413E+01 -.364E+01 0.117E-04 -.327E-04 -.181E-04
0.685E+02 0.222E+02 0.344E+02 -.728E+02 -.221E+02 -.387E+02 0.400E+01 -.289E+00 0.420E+01 0.297E-04 -.137E-04 0.245E-04
-.795E+02 0.183E+02 0.188E+01 0.846E+02 -.210E+02 -.173E+01 -.501E+01 0.265E+01 -.193E+00 0.199E-04 -.211E-06 0.806E-05
-.205E+02 -.438E+02 0.623E+02 0.202E+02 0.465E+02 -.672E+02 0.404E+00 -.271E+01 0.490E+01 -.547E-05 0.158E-04 -.741E-05
-.274E+02 -.569E+02 -.434E+02 0.272E+02 0.604E+02 0.473E+02 -.392E-01 -.372E+01 -.401E+01 0.193E-05 0.203E-04 0.175E-04
0.793E+02 -.106E+02 0.300E+01 -.848E+02 0.949E+01 -.335E+01 0.552E+01 0.100E+01 0.248E+00 -.252E-04 -.170E-04 -.287E-05
0.643E+01 -.479E+02 -.613E+02 -.538E+01 0.497E+02 0.661E+02 -.852E+00 -.202E+01 -.497E+01 0.199E-04 0.587E-05 0.373E-04
0.311E+01 -.681E+02 0.413E+02 -.198E+01 0.719E+02 -.448E+02 -.111E+01 -.405E+01 0.357E+01 0.265E-04 0.754E-05 -.235E-04
-.110E+03 0.232E+03 -.694E+01 0.136E+03 -.259E+03 -.443E+01 -.254E+02 0.272E+02 0.115E+02 -.167E-03 -.826E-05 -.217E-05
-.121E+03 0.102E+03 0.930E+02 0.120E+03 -.131E+03 -.108E+03 0.282E-01 0.294E+02 0.157E+02 -.147E-03 -.845E-04 0.125E-03
0.894E+02 -.182E+02 0.135E+03 -.951E+02 -.244E+01 -.158E+03 0.608E+01 0.208E+02 0.231E+02 0.895E-04 -.366E-03 -.650E-04
-----------------------------------------------------------------------------------------------
0.100E+02 -.591E+02 -.437E+02 0.000E+00 -.711E-14 0.142E-12 -.100E+02 0.591E+02 0.437E+02 -.149E-03 -.317E-03 0.130E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.37809 9.55942 10.67167 0.103515 0.125438 -0.283168
23.61431 9.89362 9.26097 -0.130453 -0.023713 0.120445
24.17102 11.01297 9.64495 -0.009646 0.035890 -0.005649
4.66952 7.80418 11.44229 0.211182 -0.211956 0.042751
8.78920 10.50409 9.69238 0.176119 0.181522 -0.059459
4.33939 11.44705 10.25655 -0.149250 0.436064 0.108862
22.93043 9.54898 8.49019 0.074803 -0.047642 -0.086302
24.05059 11.94126 9.07138 -0.037925 0.114651 -0.075075
24.77457 11.10428 10.55169 0.098132 -0.081597 0.042581
4.64225 6.84674 11.98235 -0.025608 0.008316 -0.096638
4.45740 8.61777 12.14828 -0.091475 0.049015 0.252739
3.91381 7.84850 10.65713 -0.296895 -0.188405 -0.167194
9.76024 9.99045 9.72972 0.045532 -0.010791 -0.037078
8.70685 11.03873 8.73276 0.026243 0.027070 0.003423
8.77458 11.25098 10.51262 -0.190601 -0.200318 -0.068931
3.25825 11.24269 10.20533 0.013355 -0.078269 -0.100406
4.53292 11.84291 11.27773 0.201525 -0.275230 -0.197895
4.57018 12.25779 9.53754 0.024982 -0.196065 0.050085
5.97500 7.95930 10.85167 0.026884 0.254941 0.130531
7.76880 9.51712 9.77181 -0.403660 -0.008967 0.253173
5.04804 10.25722 9.93199 0.333242 0.090047 0.173205
-----------------------------------------------------------------------------------
total drift: -0.000809 0.004142 0.007837
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.1805767262 eV
energy without entropy= -112.1863746318 energy(sigma->0) = -112.18250936
d Force = 0.2026997E-01[-0.199E-02, 0.425E-01] d Energy = 0.2054441E-01-0.274E-03
d Force =-0.6203097E+01[-0.615E+01,-0.625E+01] d Ewald =-0.6202613E+01-0.484E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1289574E-01 (-0.2110503E+00)
number of electron 53.9999901 magnetization 1.9999994
augmentation part 2.4436963 magnetization 0.0656411
free energy = -0.112193464669E+03 energy without entropy= -0.112199262574E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 2) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.4032145E-02 (-0.5015725E-02)
number of electron 53.9999901 magnetization 1.9999994
augmentation part 2.4434086 magnetization 0.0657214
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8917
0.8917
free energy = -0.112197496814E+03 energy without entropy= -0.112203294720E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 3) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) : 0.1201771E-03 (-0.1173268E-03)
number of electron 53.9999901 magnetization 1.9999994
augmentation part 2.4433305 magnetization 0.0656560
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0724
0.9447 1.2000
free energy = -0.112197376637E+03 energy without entropy= -0.112203174543E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 4) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) : 0.2104876E-05 (-0.5870743E-04)
number of electron 53.9999901 magnetization 1.9999994
augmentation part 2.4438444 magnetization 0.0655461
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2226
2.0454 0.9928 0.6296
free energy = -0.112197374532E+03 energy without entropy= -0.112203172438E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 5) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.7291383E-04 (-0.1299826E-04)
number of electron 53.9999901 magnetization 1.9999994
augmentation part 2.4437285 magnetization 0.0655295
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1794
2.1890 0.9565 0.9565 0.6157
free energy = -0.112197447446E+03 energy without entropy= -0.112203245352E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 6) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.1886091E-04 (-0.2440068E-05)
number of electron 53.9999901 magnetization 1.9999994
augmentation part 2.4435859 magnetization 0.0655430
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2073
2.3440 1.1804 1.1804 0.7088 0.6228
free energy = -0.112197466307E+03 energy without entropy= -0.112203264212E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 7) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1476204E-04 (-0.3802542E-06)
number of electron 53.9999901 magnetization 1.9999994
augmentation part 2.4436089 magnetization 0.0655411
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1969
2.3606 1.3061 1.3061 0.8017 0.8017 0.6051
free energy = -0.112197481069E+03 energy without entropy= -0.112203278974E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 8) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1876536E-04 (-0.2244458E-06)
number of electron 53.9999901 magnetization 1.9999994
augmentation part 2.4436272 magnetization 0.0655410
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2127
2.4810 1.4073 1.4073 0.9505 0.9505 0.6093 0.6830
free energy = -0.112197499834E+03 energy without entropy= -0.112203297740E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 9) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1397542E-04 (-0.6383111E-07)
number of electron 53.9999901 magnetization 1.9999994
augmentation part 2.4436258 magnetization 0.0655409
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2031
2.4930 1.5626 1.3127 1.0012 1.0012 0.9700 0.6074 0.6770
free energy = -0.112197513810E+03 energy without entropy= -0.112203311715E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 10) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.1576284E-04 (-0.2869397E-07)
number of electron 53.9999901 magnetization 1.9999994
augmentation part 2.4436292 magnetization 0.0655403
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2618
2.4841 2.0808 1.4076 1.4076 0.9710 0.9710 0.7662 0.6081 0.6604
free energy = -0.112197529573E+03 energy without entropy= -0.112203327478E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 11) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1627930E-04 (-0.3045917E-07)
number of electron 53.9999901 magnetization 1.9999993
augmentation part 2.4436312 magnetization 0.0655399
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2600
2.6180 2.2160 1.4588 1.4588 0.9840 0.9840 0.8648 0.7611 0.6141 0.6405
free energy = -0.112197545852E+03 energy without entropy= -0.112203343757E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 12) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.9304759E-05 (-0.1440138E-07)
number of electron 53.9999901 magnetization 1.9999993
augmentation part 2.4436312 magnetization 0.0655399
free energy = -0.112197555157E+03 energy without entropy= -0.112203353062E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.1031 2 -59.0158 3 -58.8979 4 -59.5524 5 -59.7291
6 -59.7651 7 -42.8176 8 -42.3633 9 -42.3182 10 -41.8955
11 -41.9995 12 -41.8230 13 -41.9273 14 -41.9352 15 -42.0258
16 -41.9593 17 -42.0029 18 -41.9232 19 -80.4090 20 -80.6116
21 -80.6078
E-fermi : -4.4800 XC(G=0): -0.2868 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.6544 1.00000
2 -25.1173 1.00000
3 -24.9295 1.00000
4 -18.9865 1.00000
5 -17.2964 1.00000
6 -16.8424 1.00000
7 -16.5428 1.00000
8 -14.1445 1.00000
9 -13.2934 1.00000
10 -12.0788 1.00000
11 -11.6996 1.00000
12 -11.2820 1.00000
13 -11.1352 1.00000
14 -10.9268 1.00000
15 -10.8377 1.00000
16 -10.7138 1.00000
17 -10.5304 1.00000
18 -10.4604 1.00000
19 -10.3460 1.00000
20 -8.3765 1.00000
21 -7.6635 1.00000
22 -7.4736 1.00000
23 -7.2744 1.00000
24 -7.0469 1.00000
25 -6.9036 1.00000
26 -6.4846 1.00000
27 -5.4493 1.00000
28 -4.6484 1.00000
29 -1.0960 -0.00000
30 -0.5693 -0.00000
31 -0.3713 -0.00000
32 -0.3008 -0.00000
33 -0.1032 -0.00000
34 -0.0078 -0.00000
35 0.0836 -0.00000
36 0.1555 -0.00000
37 0.2074 -0.00000
38 0.2458 -0.00000
39 0.2765 -0.00000
40 0.3269 -0.00000
41 0.3450 -0.00000
42 0.3507 -0.00000
43 0.4156 -0.00000
44 0.4705 -0.00000
45 0.4837 -0.00000
46 0.5063 -0.00000
47 0.5703 -0.00000
48 0.5794 -0.00000
49 0.6100 -0.00000
50 0.6336 -0.00000
51 0.6582 -0.00000
52 0.6773 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5405 1.00000
2 -25.0022 1.00000
3 -24.8227 1.00000
4 -18.5890 1.00000
5 -17.2618 1.00000
6 -16.8129 1.00000
7 -16.5176 1.00000
8 -13.6698 1.00000
9 -13.1679 1.00000
10 -12.0093 1.00000
11 -11.6302 1.00000
12 -11.0207 1.00000
13 -10.9681 1.00000
14 -10.8936 1.00000
15 -10.8165 1.00000
16 -10.6796 1.00000
17 -10.5046 1.00000
18 -10.3172 1.00000
19 -10.1335 1.00000
20 -8.0796 1.00000
21 -7.5926 1.00000
22 -7.3155 1.00000
23 -7.2038 1.00000
24 -6.8434 1.00000
25 -6.7982 1.00000
26 -6.4250 1.00000
27 -2.9502 -0.00000
28 -2.9405 -0.00000
29 -0.8107 -0.00000
30 -0.4809 -0.00000
31 -0.2790 -0.00000
32 -0.1857 -0.00000
33 -0.0387 -0.00000
34 0.0959 -0.00000
35 0.1646 -0.00000
36 0.1924 -0.00000
37 0.2761 -0.00000
38 0.2953 -0.00000
39 0.3405 -0.00000
40 0.3598 -0.00000
41 0.3942 -0.00000
42 0.4366 -0.00000
43 0.4700 -0.00000
44 0.5109 -0.00000
45 0.5153 -0.00000
46 0.5684 -0.00000
47 0.5865 -0.00000
48 0.6053 -0.00000
49 0.6535 -0.00000
50 0.6805 -0.00000
51 0.6958 -0.00000
52 0.7100 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.696 27.486 0.002 0.001 0.001 0.004 0.001 0.002
27.486 38.364 0.003 0.001 0.001 0.005 0.001 0.002
0.002 0.003 4.367 0.003 0.001 8.148 0.005 0.001
0.001 0.001 0.003 4.371 0.000 0.005 8.154 0.000
0.001 0.001 0.001 0.000 4.366 0.001 0.000 8.146
0.004 0.005 8.148 0.005 0.001 15.210 0.009 0.002
0.001 0.001 0.005 8.154 0.000 0.009 15.222 0.001
0.002 0.002 0.001 0.000 8.146 0.002 0.001 15.207
pseudopotential strength for first ion, spin component: 2
19.625 27.389 -0.010 -0.021 -0.003 -0.018 -0.039 -0.006
27.389 38.229 -0.013 -0.029 -0.004 -0.025 -0.054 -0.008
-0.010 -0.013 4.339 -0.004 -0.001 8.096 -0.008 -0.002
-0.021 -0.029 -0.004 4.333 -0.002 -0.008 8.085 -0.004
-0.003 -0.004 -0.001 -0.002 4.343 -0.002 -0.004 8.102
-0.018 -0.025 8.096 -0.008 -0.002 15.114 -0.014 -0.004
-0.039 -0.054 -0.008 8.085 -0.004 -0.014 15.095 -0.007
-0.006 -0.008 -0.002 -0.004 8.102 -0.004 -0.007 15.126
total augmentation occupancy for first ion, spin component: 1
10.008 -5.211 -1.569 -2.472 -0.403 0.576 0.881 0.147
-5.211 3.042 1.048 1.681 0.267 -0.342 -0.523 -0.086
-1.569 1.048 4.853 -0.818 -0.240 -1.523 0.333 0.110
-2.472 1.681 -0.818 3.145 -0.476 0.333 -0.857 0.189
-0.403 0.267 -0.240 -0.476 5.628 0.110 0.189 -1.844
0.576 -0.342 -1.523 0.333 0.110 0.509 -0.119 -0.042
0.881 -0.523 0.333 -0.857 0.189 -0.119 0.267 -0.070
0.147 -0.086 0.110 0.189 -1.844 -0.042 -0.070 0.629
total augmentation occupancy for first ion, spin component: 2
0.598 -0.394 -0.011 -0.032 -0.007 -0.013 -0.018 -0.003
-0.394 0.358 0.150 0.280 0.051 -0.007 -0.017 -0.003
-0.011 0.150 0.250 0.247 0.045 -0.052 -0.010 -0.001
-0.032 0.280 0.247 0.550 0.076 -0.011 -0.061 -0.002
-0.007 0.051 0.045 0.076 0.131 -0.001 -0.002 -0.051
-0.013 -0.007 -0.052 -0.011 -0.001 0.016 -0.003 -0.001
-0.018 -0.017 -0.010 -0.061 -0.002 -0.003 0.010 -0.002
-0.003 -0.003 -0.001 -0.002 -0.051 -0.001 -0.002 0.020
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1596.71459 1438.89578 226.84320 163.59419 -336.54995 -296.99157
Hartree 2097.59540 1972.68901 1101.52538 83.74632 -284.29802 -243.51637
E(xc) -214.33679 -214.19773 -215.10145 0.35500 0.07474 0.10179
Local -4248.85940 -3966.72358 -1914.89501 -237.46706 621.80290 538.56455
n-local -86.65771 -89.76909 -96.10088 1.14333 -0.98159 -3.38214
augment 13.33486 14.10844 16.07331 -0.33190 -0.04066 0.85677
Kinetic 837.96226 841.05601 877.55628 -10.45994 -0.28387 4.23162
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.3026480 -2.9970162 -3.1550320 0.5799349 -0.2764456 -0.1353546
in kB -0.4409523 -0.4001459 -0.4212434 0.0774299 -0.0369096 -0.0180718
external PRESSURE = -0.4207806 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.540E+02 -.591E+02 -.112E+03 0.539E+02 0.590E+02 0.114E+03 0.109E+00 0.269E+00 -.183E+01 0.486E-03 -.241E-03 -.445E-03
0.465E+02 0.117E+03 0.134E+02 -.464E+02 -.120E+03 -.121E+02 -.332E+00 0.294E+01 -.119E+01 -.203E-04 -.114E-03 -.436E-05
-.305E+02 -.783E+02 -.286E+02 0.310E+02 0.798E+02 0.291E+02 -.351E+00 -.142E+01 -.293E+00 -.663E-04 -.422E-04 0.361E-06
0.151E+03 0.110E+03 -.981E+02 -.157E+03 -.112E+03 0.100E+03 0.606E+01 0.150E+01 -.219E+01 -.374E-04 -.511E-03 -.340E-03
-.175E+03 -.108E+03 0.291E+02 0.180E+03 0.112E+03 -.299E+02 -.524E+01 -.452E+01 0.739E+00 0.984E-03 0.100E-03 -.438E-03
0.118E+03 -.172E+03 -.158E+02 -.122E+03 0.177E+03 0.171E+02 0.352E+01 -.555E+01 -.116E+01 0.553E-04 -.467E-04 -.423E-03
0.367E+02 0.235E+02 0.380E+02 -.403E+02 -.255E+02 -.422E+02 0.367E+01 0.192E+01 0.408E+01 -.105E-05 -.263E-04 0.190E-05
0.539E+01 -.524E+02 0.262E+02 -.603E+01 0.571E+02 -.291E+02 0.611E+00 -.463E+01 0.286E+01 -.210E-04 -.131E-05 -.223E-05
-.291E+02 -.100E+02 -.473E+02 0.322E+02 0.104E+02 0.519E+02 -.306E+01 -.434E+00 -.466E+01 -.398E-04 -.198E-04 -.220E-04
0.183E+02 0.693E+02 -.427E+02 -.184E+02 -.742E+02 0.454E+02 0.190E+00 0.493E+01 -.280E+01 -.200E-04 -.223E-03 -.224E-04
0.350E+02 -.253E+02 -.646E+02 -.362E+02 0.293E+02 0.684E+02 0.118E+01 -.408E+01 -.362E+01 -.397E-04 -.100E-03 -.352E-04
0.682E+02 0.222E+02 0.343E+02 -.724E+02 -.221E+02 -.385E+02 0.396E+01 -.272E+00 0.414E+01 -.678E-04 -.137E-03 -.114E-03
-.794E+02 0.186E+02 0.181E+01 0.844E+02 -.213E+02 -.165E+01 -.500E+01 0.267E+01 -.206E+00 0.213E-03 -.825E-05 -.894E-04
-.207E+02 -.439E+02 0.622E+02 0.204E+02 0.466E+02 -.671E+02 0.391E+00 -.274E+01 0.491E+01 0.214E-03 0.492E-04 -.975E-04
-.274E+02 -.570E+02 -.436E+02 0.273E+02 0.606E+02 0.477E+02 -.176E-01 -.375E+01 -.407E+01 0.240E-03 0.627E-04 -.111E-03
0.793E+02 -.102E+02 0.309E+01 -.848E+02 0.906E+01 -.343E+01 0.551E+01 0.104E+01 0.253E+00 -.414E-05 -.134E-04 -.979E-04
0.641E+01 -.480E+02 -.617E+02 -.533E+01 0.498E+02 0.666E+02 -.888E+00 -.201E+01 -.504E+01 0.173E-04 0.386E-04 -.111E-03
0.338E+01 -.684E+02 0.412E+02 -.223E+01 0.723E+02 -.448E+02 -.110E+01 -.410E+01 0.358E+01 0.449E-04 0.467E-04 -.954E-04
-.110E+03 0.231E+03 -.787E+01 0.135E+03 -.258E+03 -.349E+01 -.255E+02 0.269E+02 0.115E+02 0.587E-03 -.954E-03 -.756E-03
-.122E+03 0.101E+03 0.940E+02 0.122E+03 -.130E+03 -.110E+03 0.391E-01 0.291E+02 0.158E+02 0.157E-02 -.362E-03 -.717E-03
0.889E+02 -.191E+02 0.135E+03 -.944E+02 -.132E+01 -.158E+03 0.572E+01 0.205E+02 0.232E+02 -.184E-03 -.239E-03 -.584E-03
-----------------------------------------------------------------------------------------------
0.106E+02 -.582E+02 -.440E+02 -.568E-13 0.639E-13 -.284E-13 -.106E+02 0.582E+02 0.440E+02 0.391E-02 -.274E-02 -.450E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.37916 9.56262 10.67336 0.035988 0.169999 -0.178220
23.61313 9.89374 9.26253 -0.156435 -0.061372 0.067520
24.17086 11.01300 9.64121 0.075950 0.121060 0.134999
4.67138 7.79932 11.44367 0.067778 -0.065231 -0.002635
8.78855 10.50561 9.69027 0.099466 0.052068 -0.054662
4.34186 11.44988 10.25452 -0.181342 0.324578 0.096575
22.93135 9.54709 8.49087 0.067827 -0.054834 -0.082422
24.05111 11.94528 9.07181 -0.034620 0.070264 -0.068914
24.77432 11.10199 10.55272 0.042358 -0.078546 -0.054354
4.63714 6.84289 11.98378 0.037368 -0.020683 -0.101124
4.45537 8.61269 12.15304 -0.087556 -0.007506 0.191770
3.91117 7.84190 10.65655 -0.188847 -0.176495 -0.077726
9.75739 9.98776 9.72988 0.032913 -0.009494 -0.042566
8.70879 11.04256 8.73285 0.013020 0.016028 -0.026482
8.77094 11.24785 10.50972 -0.168595 -0.122615 0.003151
3.26182 11.23844 10.20256 0.020829 -0.065283 -0.091370
4.53799 11.83947 11.27257 0.187576 -0.200886 -0.076540
4.56850 12.26152 9.53987 0.043509 -0.136748 -0.018272
5.97542 7.96514 10.85520 -0.004427 0.130885 0.146787
7.76078 9.52164 9.77206 -0.170749 0.034611 0.133237
5.05839 10.26568 9.93192 0.267990 0.080199 0.101247
-----------------------------------------------------------------------------------
total drift: 0.001415 0.000807 0.008004
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.1975551567 eV
energy without entropy= -112.2033530621 energy(sigma->0) = -112.19948779
d Force = 0.1698042E-01[ 0.132E-01, 0.207E-01] d Energy = 0.1697843E-01 0.199E-05
d Force =-0.2852753E+01[-0.284E+01,-0.286E+01] d Ewald =-0.2852769E+01 0.163E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.016978 1 .order -0.016980 -0.020731 -0.013230
(g-gl).g = 0.828E-01 g.g = 0.758E-01 gl.gl = 0.197E+00
g(Force) = 0.758E-01 g(Stress)= 0.000E+00 ortho =-0.574E-02
gamma = 0.42007
trial = 0.28235
opt step = 0.78038 (harmonic = 0.78038) maximal distance =0.02861650
next E = -112.209225 (d E = -0.02865)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.1148292E-02 (-0.6575190E+00)
number of electron 53.9999913 magnetization 1.9999993
augmentation part 2.4487810 magnetization 0.0647121
free energy = -0.112196397560E+03 energy without entropy= -0.112202195466E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 2) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.1270292E-01 (-0.1553977E-01)
number of electron 53.9999913 magnetization 1.9999993
augmentation part 2.4488570 magnetization 0.0648283
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8925
0.8925
free energy = -0.112209100484E+03 energy without entropy= -0.112214898389E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 3) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) : 0.4713746E-03 (-0.3638956E-03)
number of electron 53.9999913 magnetization 1.9999993
augmentation part 2.4484241 magnetization 0.0647502
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0856
0.9488 1.2224
free energy = -0.112208629109E+03 energy without entropy= -0.112214427015E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 4) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) : 0.1324832E-04 (-0.1878648E-03)
number of electron 53.9999913 magnetization 1.9999993
augmentation part 2.4490904 magnetization 0.0645737
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2216
2.0341 0.9963 0.6344
free energy = -0.112208615861E+03 energy without entropy= -0.112214413766E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 5) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.2517680E-03 (-0.4075494E-04)
number of electron 53.9999913 magnetization 1.9999993
augmentation part 2.4488937 magnetization 0.0645472
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1847
2.1807 0.9699 0.9699 0.6183
free energy = -0.112208867629E+03 energy without entropy= -0.112214665534E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 6) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.5640744E-04 (-0.8277212E-05)
number of electron 53.9999913 magnetization 1.9999993
augmentation part 2.4487097 magnetization 0.0645639
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2076
2.3436 1.1825 1.1825 0.7059 0.6232
free energy = -0.112208924036E+03 energy without entropy= -0.112214721942E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 7) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.3925092E-04 (-0.1078703E-05)
number of electron 53.9999913 magnetization 1.9999993
augmentation part 2.4487561 magnetization 0.0645606
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2000
2.3625 1.3049 1.3049 0.8103 0.8103 0.6074
free energy = -0.112208963287E+03 energy without entropy= -0.112214761193E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 8) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.5116486E-04 (-0.8143413E-06)
number of electron 53.9999913 magnetization 1.9999993
augmentation part 2.4487943 magnetization 0.0645587
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2101
2.4931 1.4145 1.4145 0.9259 0.9259 0.6113 0.6859
free energy = -0.112209014452E+03 energy without entropy= -0.112214812357E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 9) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.3433474E-04 (-0.1924334E-06)
number of electron 53.9999913 magnetization 1.9999993
augmentation part 2.4487846 magnetization 0.0645591
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1990
2.5082 1.6313 1.2577 0.9936 0.9936 0.9149 0.6087 0.6838
free energy = -0.112209048787E+03 energy without entropy= -0.112214846692E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 10) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.3814430E-04 (-0.9821041E-07)
number of electron 53.9999913 magnetization 1.9999993
augmentation part 2.4487857 magnetization 0.0645583
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2546
2.5409 2.0834 1.3435 1.3435 0.9654 0.9654 0.7770 0.6104 0.6617
free energy = -0.112209086931E+03 energy without entropy= -0.112214884836E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 11) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.4325867E-04 (-0.1021111E-06)
number of electron 53.9999913 magnetization 1.9999993
augmentation part 2.4487903 magnetization 0.0645572
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2475
2.6409 2.2000 1.4280 1.4280 0.9631 0.9631 0.8134 0.7835 0.6192 0.6364
free energy = -0.112209130190E+03 energy without entropy= -0.112214928095E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 12) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.2305872E-04 (-0.4623491E-07)
number of electron 53.9999913 magnetization 1.9999993
augmentation part 2.4487888 magnetization 0.0645571
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3403
3.0399 2.3755 1.6822 1.6822 1.0516 1.0516 0.9545 0.9545 0.7078 0.6158
0.6281
free energy = -0.112209153248E+03 energy without entropy= -0.112214951154E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 13) ---------------------------------------
eigenvalue-minimisations : 196
total energy-change (2. order) :-0.3491556E-04 (-0.1028894E-06)
number of electron 53.9999913 magnetization 1.9999993
augmentation part 2.4487864 magnetization 0.0645562
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4327
4.3990 2.5166 1.7408 1.7408 1.0077 1.0077 0.9958 0.9958 0.8457 0.6944
0.6108 0.6378
free energy = -0.112209188164E+03 energy without entropy= -0.112214986069E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 14) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1166372E-04 (-0.3815850E-07)
number of electron 53.9999913 magnetization 1.9999993
augmentation part 2.4487876 magnetization 0.0645554
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4502
5.1250 2.5266 1.7628 1.1236 1.1236 1.3214 1.3214 0.9550 0.9550 0.7245
0.6105 0.6414 0.6612
free energy = -0.112209199828E+03 energy without entropy= -0.112214997733E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 15) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.5399034E-05 (-0.1838594E-07)
number of electron 53.9999913 magnetization 1.9999993
augmentation part 2.4487876 magnetization 0.0645554
free energy = -0.112209205227E+03 energy without entropy= -0.112215003132E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.0529 2 -59.0132 3 -58.9022 4 -59.5641 5 -59.7421
6 -59.7409 7 -42.8139 8 -42.3572 9 -42.2590 10 -41.9086
11 -41.9371 12 -41.7502 13 -41.9494 14 -41.9780 15 -42.0906
16 -41.9439 17 -42.0496 18 -41.9615 19 -80.4079 20 -80.6063
21 -80.5886
E-fermi : -4.4361 XC(G=0): -0.2935 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.6637 1.00000
2 -25.1036 1.00000
3 -24.9356 1.00000
4 -18.9890 1.00000
5 -17.3338 1.00000
6 -16.8633 1.00000
7 -16.5428 1.00000
8 -14.1262 1.00000
9 -13.2927 1.00000
10 -12.0830 1.00000
11 -11.6986 1.00000
12 -11.2940 1.00000
13 -11.1423 1.00000
14 -10.9358 1.00000
15 -10.8418 1.00000
16 -10.7362 1.00000
17 -10.5186 1.00000
18 -10.4210 1.00000
19 -10.3754 1.00000
20 -8.3705 1.00000
21 -7.6575 1.00000
22 -7.4602 1.00000
23 -7.2938 1.00000
24 -7.0535 1.00000
25 -6.9030 1.00000
26 -6.4797 1.00000
27 -5.4579 1.00000
28 -4.6045 1.00000
29 -1.0822 -0.00000
30 -0.5619 -0.00000
31 -0.3688 -0.00000
32 -0.3017 -0.00000
33 -0.0976 -0.00000
34 0.0073 -0.00000
35 0.0803 -0.00000
36 0.1495 -0.00000
37 0.2029 -0.00000
38 0.2408 -0.00000
39 0.2740 -0.00000
40 0.3203 -0.00000
41 0.3389 -0.00000
42 0.3544 -0.00000
43 0.4101 -0.00000
44 0.4671 -0.00000
45 0.4789 -0.00000
46 0.5020 -0.00000
47 0.5569 -0.00000
48 0.5675 -0.00000
49 0.6105 -0.00000
50 0.6243 -0.00000
51 0.6530 -0.00000
52 0.6710 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5511 1.00000
2 -24.9901 1.00000
3 -24.8302 1.00000
4 -18.5908 1.00000
5 -17.2999 1.00000
6 -16.8341 1.00000
7 -16.5179 1.00000
8 -13.6533 1.00000
9 -13.1700 1.00000
10 -12.0143 1.00000
11 -11.6295 1.00000
12 -11.0280 1.00000
13 -10.9812 1.00000
14 -10.9048 1.00000
15 -10.8189 1.00000
16 -10.7021 1.00000
17 -10.4946 1.00000
18 -10.3477 1.00000
19 -10.0899 1.00000
20 -8.0721 1.00000
21 -7.5902 1.00000
22 -7.3032 1.00000
23 -7.2258 1.00000
24 -6.8502 1.00000
25 -6.7959 1.00000
26 -6.4210 1.00000
27 -2.9527 -0.00000
28 -2.9002 -0.00000
29 -0.7972 -0.00000
30 -0.4716 -0.00000
31 -0.2774 -0.00000
32 -0.1880 -0.00000
33 -0.0334 -0.00000
34 0.1067 -0.00000
35 0.1596 -0.00000
36 0.1896 -0.00000
37 0.2778 -0.00000
38 0.2921 -0.00000
39 0.3401 -0.00000
40 0.3572 -0.00000
41 0.3947 -0.00000
42 0.4368 -0.00000
43 0.4641 -0.00000
44 0.5064 -0.00000
45 0.5146 -0.00000
46 0.5646 -0.00000
47 0.5951 -0.00000
48 0.6021 -0.00000
49 0.6428 -0.00000
50 0.6769 -0.00000
51 0.6934 -0.00000
52 0.7036 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.692 27.482 0.002 0.001 0.001 0.003 0.001 0.002
27.482 38.357 0.002 0.001 0.001 0.004 0.001 0.003
0.002 0.002 4.367 0.003 0.001 8.148 0.005 0.001
0.001 0.001 0.003 4.371 0.000 0.005 8.154 0.000
0.001 0.001 0.001 0.000 4.366 0.001 0.000 8.146
0.003 0.004 8.148 0.005 0.001 15.210 0.009 0.002
0.001 0.001 0.005 8.154 0.000 0.009 15.222 0.000
0.002 0.003 0.001 0.000 8.146 0.002 0.000 15.208
pseudopotential strength for first ion, spin component: 2
19.622 27.385 -0.010 -0.021 -0.003 -0.019 -0.039 -0.005
27.385 38.223 -0.014 -0.029 -0.004 -0.026 -0.054 -0.007
-0.010 -0.014 4.340 -0.004 -0.001 8.096 -0.008 -0.002
-0.021 -0.029 -0.004 4.334 -0.002 -0.008 8.086 -0.004
-0.003 -0.004 -0.001 -0.002 4.343 -0.002 -0.004 8.103
-0.019 -0.026 8.096 -0.008 -0.002 15.115 -0.015 -0.004
-0.039 -0.054 -0.008 8.086 -0.004 -0.015 15.096 -0.007
-0.005 -0.007 -0.002 -0.004 8.103 -0.004 -0.007 15.128
total augmentation occupancy for first ion, spin component: 1
10.287 -5.376 -1.553 -2.594 -0.356 0.570 0.931 0.128
-5.376 3.132 1.038 1.754 0.238 -0.339 -0.552 -0.075
-1.553 1.038 4.945 -0.858 -0.260 -1.558 0.348 0.118
-2.594 1.754 -0.858 3.253 -0.521 0.348 -0.896 0.206
-0.356 0.238 -0.260 -0.521 5.764 0.118 0.205 -1.895
0.570 -0.339 -1.558 0.348 0.118 0.522 -0.125 -0.045
0.931 -0.552 0.348 -0.896 0.205 -0.125 0.282 -0.076
0.128 -0.075 0.118 0.206 -1.895 -0.045 -0.076 0.649
total augmentation occupancy for first ion, spin component: 2
0.599 -0.395 -0.008 -0.030 -0.005 -0.013 -0.018 -0.003
-0.395 0.358 0.146 0.278 0.049 -0.007 -0.016 -0.003
-0.008 0.146 0.247 0.245 0.044 -0.052 -0.010 -0.001
-0.030 0.278 0.245 0.555 0.075 -0.010 -0.062 -0.001
-0.005 0.049 0.044 0.075 0.133 -0.001 -0.001 -0.051
-0.013 -0.007 -0.052 -0.010 -0.001 0.016 -0.003 -0.001
-0.018 -0.016 -0.010 -0.062 -0.001 -0.003 0.010 -0.002
-0.003 -0.003 -0.001 -0.001 -0.051 -0.001 -0.002 0.020
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1599.56038 1439.02921 228.84128 164.97223 -342.74477 -300.56261
Hartree 2099.63624 1973.73440 1103.32594 84.87205 -287.52112 -245.09554
E(xc) -214.42033 -214.28049 -215.18114 0.36019 0.06717 0.10431
Local -4253.71350 -3967.94129 -1918.65826 -239.82471 630.74956 543.39436
n-local -86.53445 -89.90043 -96.17081 1.15571 -1.12713 -3.47201
augment 13.36879 14.17294 16.09883 -0.34370 -0.00065 0.86561
Kinetic 838.07813 841.58910 877.94527 -10.89938 0.53998 4.38254
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0806011 -2.6524220 -2.8547342 0.2923812 -0.0369652 -0.3833443
in kB -0.4113058 -0.3541375 -0.3811492 0.0390372 -0.0049354 -0.0511821
external PRESSURE = -0.3821975 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.528E+02 -.578E+02 -.115E+03 0.528E+02 0.578E+02 0.117E+03 -.107E+00 0.202E+00 -.138E+01 -.746E-04 0.824E-04 -.471E-04
0.471E+02 0.117E+03 0.125E+02 -.470E+02 -.120E+03 -.112E+02 -.271E+00 0.290E+01 -.126E+01 0.252E-04 0.771E-05 -.215E-04
-.313E+02 -.789E+02 -.277E+02 0.318E+02 0.805E+02 0.281E+02 -.329E+00 -.137E+01 -.673E-01 0.212E-04 -.914E-06 -.308E-04
0.151E+03 0.111E+03 -.969E+02 -.157E+03 -.113E+03 0.991E+02 0.593E+01 0.164E+01 -.222E+01 0.299E-04 0.211E-04 -.493E-04
-.175E+03 -.106E+03 0.303E+02 0.181E+03 0.110E+03 -.311E+02 -.534E+01 -.456E+01 0.748E+00 0.113E-03 0.120E-03 -.739E-04
0.121E+03 -.171E+03 -.149E+02 -.125E+03 0.177E+03 0.162E+02 0.360E+01 -.562E+01 -.119E+01 0.201E-03 -.119E-03 -.657E-04
0.366E+02 0.237E+02 0.381E+02 -.401E+02 -.257E+02 -.422E+02 0.364E+01 0.194E+01 0.409E+01 0.652E-05 -.126E-06 -.363E-05
0.532E+01 -.524E+02 0.258E+02 -.595E+01 0.571E+02 -.286E+02 0.600E+00 -.464E+01 0.279E+01 0.329E-05 -.272E-05 -.448E-05
-.288E+02 -.978E+01 -.471E+02 0.318E+02 0.101E+02 0.515E+02 -.298E+01 -.397E+00 -.460E+01 0.268E-06 -.415E-05 -.502E-05
0.187E+02 0.691E+02 -.424E+02 -.188E+02 -.741E+02 0.452E+02 0.283E+00 0.494E+01 -.282E+01 0.535E-05 -.201E-04 -.227E-04
0.352E+02 -.249E+02 -.643E+02 -.364E+02 0.288E+02 0.680E+02 0.119E+01 -.401E+01 -.359E+01 0.266E-04 0.212E-05 -.413E-04
0.678E+02 0.223E+02 0.341E+02 -.717E+02 -.222E+02 -.380E+02 0.389E+01 -.243E+00 0.403E+01 0.106E-04 -.876E-05 -.152E-04
-.792E+02 0.191E+02 0.168E+01 0.842E+02 -.218E+02 -.150E+01 -.498E+01 0.271E+01 -.230E+00 0.115E-03 -.173E-04 -.227E-04
-.211E+02 -.440E+02 0.621E+02 0.207E+02 0.468E+02 -.671E+02 0.367E+00 -.279E+01 0.492E+01 0.284E-04 0.426E-04 -.804E-04
-.275E+02 -.571E+02 -.440E+02 0.274E+02 0.609E+02 0.483E+02 0.217E-01 -.379E+01 -.416E+01 0.268E-04 0.410E-04 0.187E-04
0.794E+02 -.944E+01 0.324E+01 -.849E+02 0.829E+01 -.358E+01 0.548E+01 0.111E+01 0.262E+00 0.569E-04 -.485E-05 -.972E-05
0.636E+01 -.480E+02 -.623E+02 -.524E+01 0.499E+02 0.676E+02 -.955E+00 -.200E+01 -.516E+01 0.259E-04 -.436E-04 -.670E-04
0.385E+01 -.688E+02 0.412E+02 -.269E+01 0.730E+02 -.449E+02 -.109E+01 -.419E+01 0.360E+01 0.282E-04 -.382E-04 0.622E-06
-.109E+03 0.230E+03 -.953E+01 0.134E+03 -.257E+03 -.180E+01 -.257E+02 0.263E+02 0.115E+02 0.106E-03 0.231E-03 -.420E-04
-.124E+03 0.994E+02 0.957E+02 0.124E+03 -.128E+03 -.112E+03 0.654E-01 0.285E+02 0.161E+02 -.638E-03 0.751E-04 0.498E-04
0.881E+02 -.206E+02 0.135E+03 -.930E+02 0.772E+00 -.159E+03 0.507E+01 0.199E+02 0.233E+02 0.555E-03 0.165E-03 0.444E-04
-----------------------------------------------------------------------------------------------
0.116E+02 -.566E+02 -.447E+02 0.142E-13 -.213E-12 -.568E-13 -.116E+02 0.566E+02 0.447E+02 0.672E-03 0.528E-03 -.489E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.38105 9.56826 10.67636 -0.100236 0.238406 0.025289
23.61105 9.89396 9.26529 -0.203097 -0.125750 -0.023739
24.17057 11.01304 9.63460 0.222008 0.272236 0.375488
4.67466 7.79074 11.44611 -0.179452 0.187871 -0.075011
8.78739 10.50829 9.68656 -0.033252 -0.177408 -0.053100
4.34622 11.45488 10.25095 -0.239059 0.124834 0.065774
22.93298 9.54374 8.49208 0.056363 -0.067483 -0.075465
24.05203 11.95236 9.07258 -0.028015 -0.009484 -0.058100
24.77389 11.09796 10.55453 -0.051021 -0.071853 -0.221561
4.62813 6.83608 11.98632 0.148852 -0.071072 -0.108894
4.45179 8.60374 12.16145 -0.078737 -0.105167 0.084906
3.90653 7.83027 10.65553 -0.002805 -0.154560 0.073123
9.75237 9.98301 9.73017 0.010005 -0.006203 -0.052797
8.71221 11.04932 8.73302 -0.009112 -0.002842 -0.079156
8.76451 11.24232 10.50459 -0.130175 0.016344 0.134656
3.26812 11.23094 10.19767 0.037887 -0.041728 -0.075910
4.54692 11.83339 11.26346 0.164703 -0.069024 0.145394
4.56554 12.26809 9.54397 0.076175 -0.030442 -0.139465
5.97617 7.97545 10.86143 -0.062511 -0.090185 0.177399
7.74663 9.52963 9.77252 0.254229 0.112417 -0.089283
5.07665 10.28060 9.93180 0.147249 0.071093 -0.029548
-----------------------------------------------------------------------------------
total drift: -0.010043 -0.000494 0.012641
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.2092052268 eV
energy without entropy= -112.2150031322 energy(sigma->0) = -112.21113786
d Force = 0.1160731E-01[-0.121E-03, 0.233E-01] d Energy = 0.1165007E-01-0.428E-04
d Force =-0.4977290E+01[-0.494E+01,-0.501E+01] d Ewald =-0.4977374E+01 0.840E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.6255790E-02 (-0.2206469E+00)
number of electron 53.9999930 magnetization 1.9999993
augmentation part 2.4506117 magnetization 0.0643959
free energy = -0.112215455618E+03 energy without entropy= -0.112221253523E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 2) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3927502E-02 (-0.5651690E-02)
number of electron 53.9999930 magnetization 1.9999993
augmentation part 2.4487977 magnetization 0.0646007
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8350
0.8350
free energy = -0.112219383120E+03 energy without entropy= -0.112225181026E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 3) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) : 0.2766605E-03 (-0.1602642E-03)
number of electron 53.9999930 magnetization 1.9999993
augmentation part 2.4489971 magnetization 0.0645966
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0832
1.0311 1.1354
free energy = -0.112219106460E+03 energy without entropy= -0.112224904365E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 4) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.2510651E-04 (-0.7748648E-04)
number of electron 53.9999930 magnetization 1.9999993
augmentation part 2.4498370 magnetization 0.0645046
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2092
1.9152 1.0314 0.6809
free energy = -0.112219131566E+03 energy without entropy= -0.112224929472E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 5) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.2076032E-03 (-0.1727542E-04)
number of electron 53.9999930 magnetization 1.9999993
augmentation part 2.4496363 magnetization 0.0645013
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2265
2.2111 1.0302 1.0302 0.6343
free energy = -0.112219339170E+03 energy without entropy= -0.112225137075E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 6) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.9147458E-04 (-0.3915486E-05)
number of electron 53.9999930 magnetization 1.9999993
augmentation part 2.4494474 magnetization 0.0645208
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1781
2.3651 1.1069 1.1069 0.6802 0.6316
free energy = -0.112219430644E+03 energy without entropy= -0.112225228549E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 7) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.3542689E-04 (-0.4561559E-06)
number of electron 53.9999930 magnetization 1.9999993
augmentation part 2.4494885 magnetization 0.0645135
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2093
2.4029 1.2901 1.2901 0.8344 0.8344 0.6037
free energy = -0.112219466071E+03 energy without entropy= -0.112225263976E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 8) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.6521724E-04 (-0.6285435E-06)
number of electron 53.9999930 magnetization 1.9999993
augmentation part 2.4495365 magnetization 0.0645062
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2259
2.5310 1.7146 1.2490 0.9012 0.9012 0.6084 0.6762
free energy = -0.112219531288E+03 energy without entropy= -0.112225329194E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 9) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.3050036E-04 (-0.1649265E-06)
number of electron 53.9999930 magnetization 1.9999993
augmentation part 2.4495160 magnetization 0.0645090
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1856
2.5525 1.7412 1.2455 0.9336 0.9336 0.7648 0.7114 0.6025
free energy = -0.112219561789E+03 energy without entropy= -0.112225359694E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 10) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.2214546E-04 (-0.1130476E-06)
number of electron 53.9999930 magnetization 1.9999993
augmentation part 2.4495011 magnetization 0.0645095
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2324
2.6309 1.9654 1.2550 1.2550 0.9665 0.9665 0.7697 0.6090 0.6735
free energy = -0.112219583934E+03 energy without entropy= -0.112225381839E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 11) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.3344357E-04 (-0.8578285E-07)
number of electron 53.9999930 magnetization 1.9999993
augmentation part 2.4495054 magnetization 0.0645092
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2432
2.6903 2.1087 1.4024 1.4024 0.9638 0.9638 0.8187 0.8187 0.6141 0.6491
free energy = -0.112219617378E+03 energy without entropy= -0.112225415283E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 12) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1469008E-04 (-0.4118945E-07)
number of electron 53.9999930 magnetization 1.9999993
augmentation part 2.4495060 magnetization 0.0645093
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2936
2.8850 2.3865 1.4595 1.4595 1.0830 1.0830 0.9671 0.9671 0.6921 0.6145
0.6325
free energy = -0.112219632068E+03 energy without entropy= -0.112225429973E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 13) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1977256E-04 (-0.7840700E-07)
number of electron 53.9999930 magnetization 1.9999993
augmentation part 2.4495054 magnetization 0.0645091
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4143
4.3522 2.5981 1.5518 1.5518 1.0654 1.0654 1.0372 1.0372 0.7652 0.7016
0.6128 0.6335
free energy = -0.112219651840E+03 energy without entropy= -0.112225449746E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 14) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.8349896E-05 (-0.4073312E-07)
number of electron 53.9999930 magnetization 1.9999993
augmentation part 2.4495054 magnetization 0.0645091
free energy = -0.112219660190E+03 energy without entropy= -0.112225458096E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.0471 2 -59.0348 3 -58.9134 4 -59.5597 5 -59.7267
6 -59.7609 7 -42.8475 8 -42.3485 9 -42.3343 10 -41.8677
11 -41.9307 12 -41.7561 13 -41.9387 14 -41.9505 15 -42.0486
16 -42.0131 17 -42.0940 18 -41.9987 19 -80.3942 20 -80.5931
21 -80.6000
E-fermi : -4.4325 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 -25.6653 1.00000
2 -25.1111 1.00000
3 -24.9281 1.00000
4 -18.9416 1.00000
5 -17.3422 1.00000
6 -16.8796 1.00000
7 -16.5242 1.00000
8 -14.1683 1.00000
9 -13.2880 1.00000
10 -12.0765 1.00000
11 -11.6973 1.00000
12 -11.2685 1.00000
13 -11.1589 1.00000
14 -10.9439 1.00000
15 -10.8427 1.00000
16 -10.7508 1.00000
17 -10.5373 1.00000
18 -10.4461 1.00000
19 -10.3732 1.00000
20 -8.3636 1.00000
21 -7.6492 1.00000
22 -7.4637 1.00000
23 -7.2733 1.00000
24 -7.0154 1.00000
25 -6.9034 1.00000
26 -6.4762 1.00000
27 -5.4856 1.00000
28 -4.6009 1.00000
29 -1.1422 -0.00000
30 -0.5674 -0.00000
31 -0.3636 -0.00000
32 -0.3004 -0.00000
33 -0.0872 -0.00000
34 0.0048 -0.00000
35 0.0812 -0.00000
36 0.1489 -0.00000
37 0.2043 -0.00000
38 0.2556 -0.00000
39 0.2804 -0.00000
40 0.3297 -0.00000
41 0.3416 -0.00000
42 0.3776 -0.00000
43 0.4102 -0.00000
44 0.4764 -0.00000
45 0.4927 -0.00000
46 0.5142 -0.00000
47 0.5605 -0.00000
48 0.5674 -0.00000
49 0.6142 -0.00000
50 0.6328 -0.00000
51 0.6607 -0.00000
52 0.6668 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5527 1.00000
2 -24.9985 1.00000
3 -24.8227 1.00000
4 -18.5442 1.00000
5 -17.3078 1.00000
6 -16.8509 1.00000
7 -16.4991 1.00000
8 -13.6917 1.00000
9 -13.1656 1.00000
10 -12.0076 1.00000
11 -11.6282 1.00000
12 -11.0468 1.00000
13 -10.9543 1.00000
14 -10.9135 1.00000
15 -10.8184 1.00000
16 -10.7161 1.00000
17 -10.5148 1.00000
18 -10.3459 1.00000
19 -10.1309 1.00000
20 -8.0616 1.00000
21 -7.5841 1.00000
22 -7.3082 1.00000
23 -7.2054 1.00000
24 -6.8115 1.00000
25 -6.7958 1.00000
26 -6.4167 1.00000
27 -2.9563 -0.00000
28 -2.8976 -0.00000
29 -0.8553 -0.00000
30 -0.4780 -0.00000
31 -0.2649 -0.00000
32 -0.1908 -0.00000
33 -0.0279 -0.00000
34 0.1070 -0.00000
35 0.1606 -0.00000
36 0.1891 -0.00000
37 0.2858 -0.00000
38 0.2886 -0.00000
39 0.3497 -0.00000
40 0.3603 -0.00000
41 0.4029 -0.00000
42 0.4377 -0.00000
43 0.4705 -0.00000
44 0.5103 -0.00000
45 0.5193 -0.00000
46 0.5506 -0.00000
47 0.5990 -0.00000
48 0.6138 -0.00000
49 0.6573 -0.00000
50 0.6876 -0.00000
51 0.6920 -0.00000
52 0.7087 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.692 27.481 0.002 0.001 0.001 0.003 0.001 0.002
27.481 38.356 0.002 0.001 0.001 0.004 0.001 0.003
0.002 0.002 4.367 0.003 0.000 8.147 0.005 0.001
0.001 0.001 0.003 4.371 0.000 0.005 8.154 0.000
0.001 0.001 0.000 0.000 4.367 0.001 0.000 8.146
0.003 0.004 8.147 0.005 0.001 15.210 0.008 0.002
0.001 0.001 0.005 8.154 0.000 0.008 15.222 0.001
0.002 0.003 0.001 0.000 8.146 0.002 0.001 15.208
pseudopotential strength for first ion, spin component: 2
19.622 27.384 -0.010 -0.021 -0.003 -0.019 -0.039 -0.005
27.384 38.222 -0.014 -0.029 -0.004 -0.026 -0.054 -0.008
-0.010 -0.014 4.339 -0.004 -0.001 8.096 -0.008 -0.003
-0.021 -0.029 -0.004 4.334 -0.002 -0.008 8.086 -0.004
-0.003 -0.004 -0.001 -0.002 4.343 -0.003 -0.004 8.103
-0.019 -0.026 8.096 -0.008 -0.003 15.115 -0.015 -0.005
-0.039 -0.054 -0.008 8.086 -0.004 -0.015 15.096 -0.007
-0.005 -0.008 -0.003 -0.004 8.103 -0.005 -0.007 15.128
total augmentation occupancy for first ion, spin component: 1
10.316 -5.393 -1.461 -2.640 -0.417 0.535 0.949 0.152
-5.393 3.140 0.983 1.782 0.275 -0.319 -0.563 -0.089
-1.461 0.983 4.926 -0.881 -0.306 -1.551 0.356 0.136
-2.640 1.782 -0.881 3.282 -0.486 0.357 -0.907 0.192
-0.417 0.275 -0.306 -0.486 5.786 0.136 0.192 -1.903
0.535 -0.319 -1.551 0.357 0.136 0.520 -0.128 -0.052
0.949 -0.563 0.356 -0.907 0.192 -0.128 0.286 -0.071
0.152 -0.089 0.136 0.192 -1.903 -0.052 -0.071 0.652
total augmentation occupancy for first ion, spin component: 2
0.599 -0.395 -0.006 -0.030 -0.007 -0.014 -0.018 -0.003
-0.395 0.357 0.143 0.279 0.051 -0.006 -0.017 -0.003
-0.006 0.143 0.245 0.243 0.044 -0.052 -0.010 -0.001
-0.030 0.279 0.243 0.557 0.078 -0.010 -0.062 -0.002
-0.007 0.051 0.044 0.078 0.134 -0.001 -0.002 -0.051
-0.014 -0.006 -0.052 -0.010 -0.001 0.016 -0.003 -0.001
-0.018 -0.017 -0.010 -0.062 -0.002 -0.003 0.010 -0.002
-0.003 -0.003 -0.001 -0.002 -0.051 -0.001 -0.002 0.020
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1603.09134 1433.24442 230.72860 164.64941 -345.63731 -300.14875
Hartree 2100.51830 1972.03087 1103.79577 85.24843 -288.71528 -245.81824
E(xc) -214.41301 -214.28829 -215.17785 0.36709 0.06319 0.10083
Local -4257.49627 -3961.47400 -1920.67393 -240.03948 634.50484 543.92524
n-local -86.51025 -89.98615 -96.20655 1.02126 -1.16954 -3.43040
augment 13.36928 14.22328 16.11472 -0.33460 0.01766 0.86310
Kinetic 837.68764 841.93101 877.78953 -10.91777 0.80153 4.32920
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.8088243 -3.3747134 -2.6855640 -0.0056663 -0.1349121 -0.1790219
in kB -0.3750196 -0.4505741 -0.3585625 -0.0007565 -0.0180128 -0.0239021
external PRESSURE = -0.3947187 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.532E+02 -.562E+02 -.117E+03 0.531E+02 0.564E+02 0.118E+03 0.129E+00 -.154E+00 -.124E+01 -.684E-04 0.224E-03 -.234E-03
0.468E+02 0.115E+03 0.117E+02 -.465E+02 -.118E+03 -.103E+02 -.135E+00 0.301E+01 -.122E+01 0.674E-04 -.550E-04 -.243E-04
-.306E+02 -.776E+02 -.267E+02 0.309E+02 0.789E+02 0.269E+02 -.581E+00 -.157E+01 -.263E+00 0.812E-04 -.579E-04 -.438E-04
0.151E+03 0.111E+03 -.960E+02 -.157E+03 -.113E+03 0.982E+02 0.592E+01 0.156E+01 -.214E+01 -.398E-03 0.366E-04 0.356E-04
-.177E+03 -.106E+03 0.310E+02 0.182E+03 0.110E+03 -.318E+02 -.539E+01 -.448E+01 0.777E+00 -.413E-03 -.130E-03 -.276E-04
0.122E+03 -.170E+03 -.146E+02 -.126E+03 0.176E+03 0.159E+02 0.379E+01 -.567E+01 -.124E+01 -.134E-03 -.340E-04 -.127E-03
0.364E+02 0.237E+02 0.382E+02 -.400E+02 -.258E+02 -.425E+02 0.364E+01 0.196E+01 0.414E+01 0.965E-05 -.159E-04 -.991E-05
0.547E+01 -.522E+02 0.259E+02 -.610E+01 0.568E+02 -.287E+02 0.622E+00 -.462E+01 0.281E+01 0.238E-04 0.122E-06 -.121E-04
-.291E+02 -.949E+01 -.475E+02 0.322E+02 0.983E+01 0.522E+02 -.306E+01 -.363E+00 -.472E+01 0.518E-04 -.983E-05 0.118E-04
0.186E+02 0.691E+02 -.422E+02 -.188E+02 -.740E+02 0.448E+02 0.281E+00 0.490E+01 -.278E+01 -.485E-04 0.368E-04 -.291E-04
0.352E+02 -.247E+02 -.644E+02 -.365E+02 0.285E+02 0.681E+02 0.119E+01 -.398E+01 -.362E+01 -.571E-04 0.154E-04 -.245E-04
0.677E+02 0.225E+02 0.342E+02 -.716E+02 -.224E+02 -.382E+02 0.391E+01 -.192E+00 0.403E+01 -.625E-04 0.238E-04 -.194E-04
-.793E+02 0.192E+02 0.161E+01 0.843E+02 -.219E+02 -.142E+01 -.499E+01 0.272E+01 -.241E+00 -.961E-04 0.940E-05 -.526E-05
-.213E+02 -.441E+02 0.620E+02 0.209E+02 0.469E+02 -.669E+02 0.352E+00 -.280E+01 0.488E+01 -.833E-04 -.334E-04 0.336E-04
-.275E+02 -.571E+02 -.440E+02 0.273E+02 0.608E+02 0.483E+02 0.511E-01 -.376E+01 -.415E+01 -.710E-04 -.353E-04 -.392E-04
0.796E+02 -.890E+01 0.346E+01 -.852E+02 0.767E+01 -.381E+01 0.554E+01 0.118E+01 0.287E+00 -.105E-03 0.246E-04 -.219E-04
0.607E+01 -.478E+02 -.626E+02 -.493E+01 0.498E+02 0.680E+02 -.103E+01 -.197E+01 -.521E+01 -.650E-04 0.347E-04 0.769E-05
0.390E+01 -.689E+02 0.412E+02 -.273E+01 0.731E+02 -.450E+02 -.111E+01 -.419E+01 0.362E+01 -.607E-04 0.391E-04 -.436E-04
-.109E+03 0.229E+03 -.106E+02 0.135E+03 -.255E+03 -.586E+00 -.259E+02 0.261E+02 0.113E+02 -.274E-03 0.770E-04 -.999E-04
-.123E+03 0.100E+03 0.958E+02 0.123E+03 -.129E+03 -.112E+03 0.436E+00 0.285E+02 0.161E+02 -.316E-03 0.158E-03 -.179E-03
0.878E+02 -.223E+02 0.135E+03 -.926E+02 0.323E+01 -.159E+03 0.481E+01 0.193E+02 0.235E+02 -.457E-04 0.108E-03 -.218E-03
-----------------------------------------------------------------------------------------------
0.115E+02 -.555E+02 -.446E+02 0.568E-13 0.355E-13 -.284E-13 -.116E+02 0.555E+02 0.446E+02 -.207E-02 0.416E-03 -.107E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.38011 9.57533 10.67825 0.020515 0.073495 0.075408
23.60632 9.89175 9.26616 0.151362 0.420127 0.223471
24.17453 11.01808 9.63837 -0.228608 -0.266031 -0.064931
4.67292 7.79012 11.44589 -0.163371 0.071192 0.035303
8.78623 10.50629 9.68381 -0.018136 -0.020330 0.004222
4.34390 11.45956 10.25046 -0.004753 -0.000442 0.021072
22.93479 9.54091 8.49126 -0.013634 -0.080462 -0.140259
24.05195 11.95556 9.07188 -0.006903 -0.047281 -0.020856
24.77274 11.09472 10.55131 0.094781 -0.028965 0.000540
4.62658 6.83153 11.98552 0.164450 0.004029 -0.147622
4.44864 8.59753 12.16701 -0.100625 -0.091903 0.061691
3.90427 7.82188 10.65640 -0.003516 -0.111402 0.047532
9.75016 9.98063 9.72934 0.032150 -0.012548 -0.053584
8.71368 11.05249 8.73164 -0.005001 -0.028700 -0.060054
8.75906 11.23999 10.50463 -0.085047 -0.002483 0.086138
3.27181 11.22660 10.19394 -0.061061 -0.050874 -0.060626
4.55421 11.82923 11.26180 0.108282 -0.003803 0.194470
4.56553 12.27065 9.54335 0.054641 0.001168 -0.141036
5.97538 7.97869 10.86766 -0.032947 0.000360 0.134060
7.74458 9.53551 9.77109 0.152580 -0.004794 -0.083992
5.08806 10.28901 9.93120 -0.055159 0.179648 -0.110947
-----------------------------------------------------------------------------------
total drift: -0.008519 0.000826 0.011155
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.2196601902 eV
energy without entropy= -112.2254580955 energy(sigma->0) = -112.22159283
d Force = 0.1050293E-01[ 0.206E-02, 0.190E-01] d Energy = 0.1045496E-01 0.480E-04
d Force = 0.3666223E+00[ 0.372E+00, 0.361E+00] d Ewald = 0.3665919E+00 0.304E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.010455 1 .order -0.010503 -0.018951 -0.002055
(g-gl).g = 0.471E-01 g.g = 0.498E-01 gl.gl = 0.758E-01
g(Force) = 0.498E-01 g(Stress)= 0.000E+00 ortho =-0.243E-03
gamma = 0.62097
trial = 0.38196
opt step = 0.42932 (harmonic = 0.42842) maximal distance =0.01282592
next E = -112.219788 (d E = -0.01058)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 1) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.7343673E-04 (-0.3391037E-02)
number of electron 53.9999932 magnetization 1.9999993
augmentation part 2.4497341 magnetization 0.0644910
free energy = -0.112219725277E+03 energy without entropy= -0.112225523182E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 2) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.6433925E-04 (-0.8813166E-04)
number of electron 53.9999932 magnetization 1.9999993
augmentation part 2.4494729 magnetization 0.0645165
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8312
0.8312
free energy = -0.112219789616E+03 energy without entropy= -0.112225587522E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 3) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) : 0.7425936E-05 (-0.2510535E-05)
number of electron 53.9999932 magnetization 1.9999993
augmentation part 2.4494729 magnetization 0.0645165
free energy = -0.112219782190E+03 energy without entropy= -0.112225580096E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.0468 2 -59.0368 3 -58.9139 4 -59.5592 5 -59.7258
6 -59.7633 7 -42.8522 8 -42.3473 9 -42.3450 10 -41.8637
11 -41.9299 12 -41.7573 13 -41.9387 14 -41.9489 15 -42.0442
16 -42.0202 17 -42.0982 18 -42.0027 19 -80.3918 20 -80.5919
21 -80.6010
E-fermi : -4.4323 XC(G=0): -0.2869 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.6657 1.00000
2 -25.1124 1.00000
3 -24.9270 1.00000
4 -18.9347 1.00000
5 -17.3438 1.00000
6 -16.8812 1.00000
7 -16.5222 1.00000
8 -14.1739 1.00000
9 -13.2873 1.00000
10 -12.0756 1.00000
11 -11.6972 1.00000
12 -11.2649 1.00000
13 -11.1611 1.00000
14 -10.9449 1.00000
15 -10.8436 1.00000
16 -10.7524 1.00000
17 -10.5393 1.00000
18 -10.4491 1.00000
19 -10.3729 1.00000
20 -8.3629 1.00000
21 -7.6483 1.00000
22 -7.4636 1.00000
23 -7.2709 1.00000
24 -7.0103 1.00000
25 -6.9033 1.00000
26 -6.4757 1.00000
27 -5.4889 1.00000
28 -4.6007 1.00000
29 -1.1496 -0.00000
30 -0.5669 -0.00000
31 -0.3647 -0.00000
32 -0.2979 -0.00000
33 -0.0889 -0.00000
34 0.0056 -0.00000
35 0.0930 -0.00000
36 0.1502 -0.00000
37 0.2101 -0.00000
38 0.2539 -0.00000
39 0.2828 -0.00000
40 0.3313 -0.00000
41 0.3423 -0.00000
42 0.3755 -0.00000
43 0.4095 -0.00000
44 0.4815 -0.00000
45 0.4929 -0.00000
46 0.5179 -0.00000
47 0.5579 -0.00000
48 0.5690 -0.00000
49 0.6143 -0.00000
50 0.6298 -0.00000
51 0.6632 -0.00000
52 0.6689 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5530 1.00000
2 -24.9998 1.00000
3 -24.8216 1.00000
4 -18.5375 1.00000
5 -17.3093 1.00000
6 -16.8525 1.00000
7 -16.4970 1.00000
8 -13.6969 1.00000
9 -13.1650 1.00000
10 -12.0067 1.00000
11 -11.6281 1.00000
12 -11.0492 1.00000
13 -10.9504 1.00000
14 -10.9146 1.00000
15 -10.8191 1.00000
16 -10.7178 1.00000
17 -10.5168 1.00000
18 -10.3457 1.00000
19 -10.1360 1.00000
20 -8.0603 1.00000
21 -7.5835 1.00000
22 -7.3084 1.00000
23 -7.2029 1.00000
24 -6.8063 1.00000
25 -6.7955 1.00000
26 -6.4161 1.00000
27 -2.9569 -0.00000
28 -2.8978 -0.00000
29 -0.8623 -0.00000
30 -0.4763 -0.00000
31 -0.2643 -0.00000
32 -0.1833 -0.00000
33 -0.0266 -0.00000
34 0.1062 -0.00000
35 0.1634 -0.00000
36 0.1932 -0.00000
37 0.2841 -0.00000
38 0.2886 -0.00000
39 0.3529 -0.00000
40 0.3607 -0.00000
41 0.4065 -0.00000
42 0.4417 -0.00000
43 0.4710 -0.00000
44 0.5111 -0.00000
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46 0.5551 -0.00000
47 0.5977 -0.00000
48 0.6104 -0.00000
49 0.6568 -0.00000
50 0.6853 -0.00000
51 0.6937 -0.00000
52 0.7123 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.692 27.481 0.002 0.001 0.001 0.003 0.001 0.002
27.481 38.356 0.002 0.001 0.001 0.004 0.001 0.003
0.002 0.002 4.367 0.003 0.000 8.147 0.005 0.001
0.001 0.001 0.003 4.371 0.000 0.005 8.154 0.000
0.001 0.001 0.000 0.000 4.367 0.001 0.000 8.146
0.003 0.004 8.147 0.005 0.001 15.210 0.008 0.002
0.001 0.001 0.005 8.154 0.000 0.008 15.222 0.001
0.002 0.003 0.001 0.000 8.146 0.002 0.001 15.208
pseudopotential strength for first ion, spin component: 2
19.622 27.384 -0.010 -0.021 -0.003 -0.019 -0.039 -0.006
27.384 38.222 -0.014 -0.029 -0.004 -0.026 -0.054 -0.008
-0.010 -0.014 4.339 -0.004 -0.001 8.096 -0.008 -0.003
-0.021 -0.029 -0.004 4.334 -0.002 -0.008 8.086 -0.004
-0.003 -0.004 -0.001 -0.002 4.343 -0.003 -0.004 8.103
-0.019 -0.026 8.096 -0.008 -0.003 15.115 -0.015 -0.005
-0.039 -0.054 -0.008 8.086 -0.004 -0.015 15.096 -0.007
-0.006 -0.008 -0.003 -0.004 8.103 -0.005 -0.007 15.128
total augmentation occupancy for first ion, spin component: 1
10.320 -5.395 -1.450 -2.646 -0.424 0.530 0.951 0.154
-5.395 3.142 0.976 1.786 0.279 -0.316 -0.564 -0.090
-1.450 0.976 4.923 -0.883 -0.311 -1.550 0.357 0.138
-2.646 1.786 -0.883 3.285 -0.481 0.358 -0.908 0.191
-0.424 0.279 -0.311 -0.481 5.789 0.138 0.190 -1.904
0.530 -0.316 -1.550 0.358 0.138 0.519 -0.129 -0.052
0.951 -0.564 0.357 -0.908 0.190 -0.129 0.286 -0.070
0.154 -0.090 0.138 0.191 -1.904 -0.052 -0.070 0.652
total augmentation occupancy for first ion, spin component: 2
0.599 -0.395 -0.005 -0.030 -0.007 -0.014 -0.018 -0.003
-0.395 0.357 0.142 0.278 0.051 -0.006 -0.017 -0.003
-0.005 0.142 0.245 0.243 0.044 -0.052 -0.010 -0.000
-0.030 0.278 0.243 0.557 0.078 -0.010 -0.062 -0.002
-0.007 0.051 0.044 0.078 0.134 -0.001 -0.002 -0.051
-0.014 -0.006 -0.052 -0.010 -0.001 0.016 -0.003 -0.001
-0.018 -0.017 -0.010 -0.062 -0.002 -0.003 0.010 -0.002
-0.003 -0.003 -0.000 -0.002 -0.051 -0.001 -0.002 0.020
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1603.52632 1432.52848 230.96328 164.61099 -345.99607 -300.09622
Hartree 2100.62286 1971.80801 1103.84952 85.29805 -288.86404 -245.90849
E(xc) -214.41211 -214.28935 -215.17749 0.36799 0.06269 0.10036
Local -4257.96532 -3960.65824 -1920.92696 -240.06700 634.97336 543.98949
n-local -86.50424 -89.99123 -96.20750 1.00498 -1.17657 -3.42578
augment 13.36831 14.22891 16.11572 -0.33356 0.01987 0.86252
Kinetic 837.63271 841.97193 877.76327 -10.91941 0.83596 4.32056
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.7873215 -3.4573489 -2.6760208 -0.0379462 -0.1447997 -0.1575520
in kB -0.3721486 -0.4616072 -0.3572883 -0.0050664 -0.0193329 -0.0210355
external PRESSURE = -0.3970147 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.533E+02 -.560E+02 -.117E+03 0.531E+02 0.562E+02 0.118E+03 0.161E+00 -.201E+00 -.123E+01 -.324E-02 -.539E-02 0.674E-03
0.468E+02 0.115E+03 0.116E+02 -.465E+02 -.117E+03 -.101E+02 -.118E+00 0.303E+01 -.121E+01 0.674E-02 0.890E-02 0.142E-02
-.305E+02 -.774E+02 -.265E+02 0.308E+02 0.787E+02 0.267E+02 -.612E+00 -.159E+01 -.288E+00 -.510E-02 -.658E-02 -.773E-02
0.151E+03 0.111E+03 -.959E+02 -.157E+03 -.113E+03 0.981E+02 0.592E+01 0.155E+01 -.213E+01 0.251E-02 0.586E-02 -.409E-02
-.177E+03 -.106E+03 0.311E+02 0.182E+03 0.110E+03 -.319E+02 -.540E+01 -.447E+01 0.780E+00 0.248E-02 0.919E-03 0.810E-03
0.122E+03 -.170E+03 -.146E+02 -.126E+03 0.176E+03 0.159E+02 0.382E+01 -.567E+01 -.125E+01 -.463E-02 -.269E-02 -.229E-04
0.363E+02 0.237E+02 0.383E+02 -.400E+02 -.258E+02 -.426E+02 0.364E+01 0.197E+01 0.415E+01 0.188E-03 0.303E-03 -.303E-03
0.549E+01 -.522E+02 0.259E+02 -.612E+01 0.567E+02 -.287E+02 0.625E+00 -.461E+01 0.281E+01 -.156E-03 -.116E-02 -.779E-04
-.291E+02 -.946E+01 -.475E+02 0.323E+02 0.979E+01 0.523E+02 -.307E+01 -.359E+00 -.474E+01 0.323E-03 -.145E-03 0.438E-03
0.186E+02 0.691E+02 -.421E+02 -.187E+02 -.740E+02 0.448E+02 0.280E+00 0.489E+01 -.278E+01 0.400E-03 0.683E-03 -.220E-03
0.352E+02 -.246E+02 -.644E+02 -.365E+02 0.285E+02 0.681E+02 0.119E+01 -.397E+01 -.363E+01 0.359E-03 0.134E-02 -.136E-02
0.676E+02 0.225E+02 0.342E+02 -.716E+02 -.224E+02 -.382E+02 0.391E+01 -.186E+00 0.403E+01 0.444E-03 0.195E-02 -.765E-03
-.793E+02 0.192E+02 0.160E+01 0.843E+02 -.220E+02 -.142E+01 -.499E+01 0.272E+01 -.243E+00 0.438E-03 0.405E-04 0.409E-03
-.213E+02 -.442E+02 0.620E+02 0.209E+02 0.469E+02 -.669E+02 0.350E+00 -.281E+01 0.488E+01 -.142E-03 -.129E-03 0.788E-04
-.275E+02 -.571E+02 -.440E+02 0.273E+02 0.608E+02 0.483E+02 0.547E-01 -.376E+01 -.415E+01 0.692E-03 0.264E-03 0.200E-03
0.796E+02 -.883E+01 0.349E+01 -.852E+02 0.759E+01 -.384E+01 0.554E+01 0.119E+01 0.290E+00 -.937E-03 -.220E-03 0.375E-03
0.604E+01 -.478E+02 -.626E+02 -.489E+01 0.498E+02 0.680E+02 -.104E+01 -.196E+01 -.521E+01 -.128E-02 0.250E-03 0.655E-03
0.390E+01 -.689E+02 0.412E+02 -.274E+01 0.731E+02 -.450E+02 -.111E+01 -.420E+01 0.363E+01 -.545E-03 -.124E-03 -.235E-03
-.109E+03 0.229E+03 -.107E+02 0.135E+03 -.255E+03 -.437E+00 -.260E+02 0.261E+02 0.113E+02 0.390E-03 -.201E-02 -.215E-01
-.123E+03 0.100E+03 0.959E+02 0.122E+03 -.129E+03 -.112E+03 0.483E+00 0.285E+02 0.161E+02 0.246E-02 -.256E-01 0.446E-02
0.878E+02 -.225E+02 0.135E+03 -.926E+02 0.354E+01 -.159E+03 0.478E+01 0.192E+02 0.235E+02 -.534E-01 -.254E-01 -.252E-02
-----------------------------------------------------------------------------------------------
0.116E+02 -.554E+02 -.445E+02 0.000E+00 0.121E-12 -.568E-13 -.115E+02 0.554E+02 0.446E+02 -.520E-01 -.489E-01 -.293E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.37999 9.57621 10.67849 0.035387 0.052723 0.082601
23.60574 9.89147 9.26627 0.193408 0.483780 0.252198
24.17502 11.01871 9.63884 -0.282660 -0.326784 -0.118673
4.67271 7.79004 11.44586 -0.161953 0.056781 0.048802
8.78609 10.50604 9.68347 -0.016143 -0.001046 0.011356
4.34361 11.46014 10.25040 0.023709 -0.016163 0.015906
22.93501 9.54056 8.49116 -0.022191 -0.081771 -0.148187
24.05194 11.95596 9.07179 -0.004223 -0.051496 -0.016309
24.77260 11.09431 10.55091 0.112936 -0.023478 0.028328
4.62639 6.83096 11.98542 0.166361 0.013279 -0.152230
4.44825 8.59676 12.16770 -0.103574 -0.090136 0.058892
3.90398 7.82084 10.65650 -0.003658 -0.105835 0.044535
9.74989 9.98034 9.72924 0.034707 -0.012955 -0.053705
8.71386 11.05288 8.73147 -0.004536 -0.031751 -0.057725
8.75838 11.23970 10.50463 -0.079339 -0.004480 0.080207
3.27227 11.22606 10.19348 -0.072694 -0.051648 -0.058678
4.55511 11.82871 11.26160 0.101117 0.004245 0.200094
4.56553 12.27097 9.54328 0.051969 0.004993 -0.141166
5.97528 7.97909 10.86843 -0.027412 0.009479 0.127548
7.74432 9.53624 9.77092 0.140410 -0.019668 -0.083410
5.08948 10.29006 9.93112 -0.081621 0.191932 -0.120385
-----------------------------------------------------------------------------------
total drift: -0.007813 -0.003308 0.011299
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.2197821903 eV
energy without entropy= -112.2255800957 energy(sigma->0) = -112.22171483
d Force = 0.1256352E-03[-0.358E-05, 0.255E-03] d Energy = 0.1220001E-03 0.364E-05
d Force = 0.4626315E-01[ 0.464E-01, 0.462E-01] d Ewald = 0.4626309E-01 0.584E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 1) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.5347569E-02 (-0.1849911E+00)
number of electron 53.9999940 magnetization 1.9999993
augmentation part 2.4512976 magnetization 0.0645334
free energy = -0.112225137185E+03 energy without entropy= -0.112230935091E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 2) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.3202835E-02 (-0.4598438E-02)
number of electron 53.9999940 magnetization 1.9999993
augmentation part 2.4497690 magnetization 0.0647761
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8192
0.8192
free energy = -0.112228340021E+03 energy without entropy= -0.112234137926E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 3) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.1057808E-04 (-0.1266987E-03)
number of electron 53.9999940 magnetization 1.9999993
augmentation part 2.4499882 magnetization 0.0647173
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1829
0.8777 1.4881
free energy = -0.112228350599E+03 energy without entropy= -0.112234148504E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 4) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.4566094E-04 (-0.8280629E-04)
number of electron 53.9999940 magnetization 1.9999993
augmentation part 2.4508050 magnetization 0.0646381
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2116
2.0033 0.9313 0.7002
free energy = -0.112228396260E+03 energy without entropy= -0.112234194165E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 5) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.2201071E-03 (-0.1953344E-04)
number of electron 53.9999940 magnetization 1.9999993
augmentation part 2.4505305 magnetization 0.0646374
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1913
2.2280 0.9487 0.9487 0.6399
free energy = -0.112228616367E+03 energy without entropy= -0.112234414272E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 6) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.8048320E-04 (-0.4054235E-05)
number of electron 53.9999940 magnetization 1.9999993
augmentation part 2.4503100 magnetization 0.0646660
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1672
2.3942 1.0578 1.0578 0.7095 0.6167
free energy = -0.112228696850E+03 energy without entropy= -0.112234494755E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 7) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.3548766E-04 (-0.3239828E-06)
number of electron 53.9999940 magnetization 1.9999993
augmentation part 2.4503542 magnetization 0.0646639
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2113
2.3869 1.2922 1.2922 0.9428 0.7530 0.6005
free energy = -0.112228732338E+03 energy without entropy= -0.112234530243E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 8) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.6239978E-04 (-0.5262705E-06)
number of electron 53.9999940 magnetization 1.9999993
augmentation part 2.4504116 magnetization 0.0646607
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2280
2.5387 1.7788 1.1500 0.9184 0.9184 0.6039 0.6880
free energy = -0.112228794737E+03 energy without entropy= -0.112234592643E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 9) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.3289852E-04 (-0.1649775E-06)
number of electron 53.9999940 magnetization 1.9999992
augmentation part 2.4503826 magnetization 0.0646636
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1843
2.5546 1.8287 1.1263 0.9262 0.9262 0.8030 0.6093 0.7003
free energy = -0.112228827636E+03 energy without entropy= -0.112234625541E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 10) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1954451E-04 (-0.1149492E-06)
number of electron 53.9999940 magnetization 1.9999992
augmentation part 2.4503620 magnetization 0.0646645
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2120
2.5566 1.9157 1.2279 1.2279 0.9606 0.9606 0.7735 0.6129 0.6722
free energy = -0.112228847180E+03 energy without entropy= -0.112234645086E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 11) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.3206897E-04 (-0.5944276E-07)
number of electron 53.9999940 magnetization 1.9999992
augmentation part 2.4503670 magnetization 0.0646638
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2282
2.6218 1.9481 1.4313 1.4313 0.9338 0.9338 0.9220 0.7866 0.6156 0.6577
free energy = -0.112228879249E+03 energy without entropy= -0.112234677155E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 12) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.2198890E-04 (-0.4626883E-07)
number of electron 53.9999940 magnetization 1.9999992
augmentation part 2.4503662 magnetization 0.0646637
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3147
3.0450 2.4612 1.6812 0.9956 0.9956 1.1794 1.1794 0.9649 0.7063 0.6265
0.6265
free energy = -0.112228901238E+03 energy without entropy= -0.112234699144E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 13) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.2139169E-04 (-0.7316744E-07)
number of electron 53.9999940 magnetization 1.9999992
augmentation part 2.4503660 magnetization 0.0646634
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3765
4.0834 2.5502 1.4981 1.4981 0.9799 0.9799 1.0884 1.0884 0.7823 0.7103
0.6161 0.6424
free energy = -0.112228922630E+03 energy without entropy= -0.112234720535E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 14) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.6743312E-05 (-0.3583608E-07)
number of electron 53.9999940 magnetization 1.9999992
augmentation part 2.4503660 magnetization 0.0646634
free energy = -0.112228929373E+03 energy without entropy= -0.112234727279E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.0602 2 -59.0266 3 -58.9040 4 -59.5587 5 -59.7103
6 -59.7788 7 -42.7844 8 -42.3205 9 -42.3573 10 -41.8447
11 -41.9526 12 -41.7882 13 -41.9165 14 -41.9128 15 -42.0014
16 -42.0531 17 -42.1026 18 -42.0044 19 -80.3873 20 -80.5823
21 -80.6096
E-fermi : -4.4491 XC(G=0): -0.2896 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.6681 1.00000
2 -25.1283 1.00000
3 -24.9228 1.00000
4 -18.9723 1.00000
5 -17.3387 1.00000
6 -16.8697 1.00000
7 -16.5170 1.00000
8 -14.1283 1.00000
9 -13.2806 1.00000
10 -12.0662 1.00000
11 -11.6984 1.00000
12 -11.2661 1.00000
13 -11.1777 1.00000
14 -10.9520 1.00000
15 -10.8463 1.00000
16 -10.7587 1.00000
17 -10.5613 1.00000
18 -10.4602 1.00000
19 -10.3698 1.00000
20 -8.3579 1.00000
21 -7.6456 1.00000
22 -7.4564 1.00000
23 -7.2439 1.00000
24 -7.0391 1.00000
25 -6.9054 1.00000
26 -6.4670 1.00000
27 -5.4572 1.00000
28 -4.6175 1.00000
29 -1.1020 -0.00000
30 -0.5657 -0.00000
31 -0.3647 -0.00000
32 -0.3030 -0.00000
33 -0.0890 -0.00000
34 0.0059 -0.00000
35 0.0805 -0.00000
36 0.1533 -0.00000
37 0.2052 -0.00000
38 0.2406 -0.00000
39 0.2813 -0.00000
40 0.3315 -0.00000
41 0.3464 -0.00000
42 0.3765 -0.00000
43 0.4011 -0.00000
44 0.4749 -0.00000
45 0.4832 -0.00000
46 0.5091 -0.00000
47 0.5481 -0.00000
48 0.5649 -0.00000
49 0.6084 -0.00000
50 0.6224 -0.00000
51 0.6602 -0.00000
52 0.6686 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5550 1.00000
2 -25.0159 1.00000
3 -24.8170 1.00000
4 -18.5761 1.00000
5 -17.3037 1.00000
6 -16.8408 1.00000
7 -16.4915 1.00000
8 -13.6524 1.00000
9 -13.1575 1.00000
10 -11.9966 1.00000
11 -11.6291 1.00000
12 -11.0685 1.00000
13 -10.9501 1.00000
14 -10.9213 1.00000
15 -10.8197 1.00000
16 -10.7248 1.00000
17 -10.5395 1.00000
18 -10.3428 1.00000
19 -10.1386 1.00000
20 -8.0520 1.00000
21 -7.5806 1.00000
22 -7.3028 1.00000
23 -7.1747 1.00000
24 -6.8365 1.00000
25 -6.7962 1.00000
26 -6.4079 1.00000
27 -2.9437 -0.00000
28 -2.9188 -0.00000
29 -0.8172 -0.00000
30 -0.4786 -0.00000
31 -0.2628 -0.00000
32 -0.1863 -0.00000
33 -0.0268 -0.00000
34 0.1055 -0.00000
35 0.1637 -0.00000
36 0.1869 -0.00000
37 0.2806 -0.00000
38 0.2875 -0.00000
39 0.3493 -0.00000
40 0.3715 -0.00000
41 0.4060 -0.00000
42 0.4322 -0.00000
43 0.4752 -0.00000
44 0.5136 -0.00000
45 0.5223 -0.00000
46 0.5542 -0.00000
47 0.6005 -0.00000
48 0.6092 -0.00000
49 0.6527 -0.00000
50 0.6782 -0.00000
51 0.6949 -0.00000
52 0.7135 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.692 27.482 0.002 0.001 0.001 0.003 0.001 0.002
27.482 38.357 0.002 0.001 0.001 0.004 0.001 0.002
0.002 0.002 4.367 0.003 0.000 8.147 0.005 0.001
0.001 0.001 0.003 4.371 0.000 0.005 8.154 0.001
0.001 0.001 0.000 0.000 4.366 0.001 0.001 8.146
0.003 0.004 8.147 0.005 0.001 15.209 0.009 0.001
0.001 0.001 0.005 8.154 0.001 0.009 15.221 0.001
0.002 0.002 0.001 0.001 8.146 0.001 0.001 15.208
pseudopotential strength for first ion, spin component: 2
19.622 27.385 -0.010 -0.020 -0.003 -0.018 -0.038 -0.006
27.385 38.223 -0.014 -0.028 -0.004 -0.026 -0.053 -0.008
-0.010 -0.014 4.339 -0.004 -0.001 8.096 -0.008 -0.003
-0.020 -0.028 -0.004 4.334 -0.002 -0.008 8.086 -0.003
-0.003 -0.004 -0.001 -0.002 4.343 -0.003 -0.003 8.103
-0.018 -0.026 8.096 -0.008 -0.003 15.114 -0.015 -0.005
-0.038 -0.053 -0.008 8.086 -0.003 -0.015 15.096 -0.006
-0.006 -0.008 -0.003 -0.003 8.103 -0.005 -0.006 15.127
total augmentation occupancy for first ion, spin component: 1
10.246 -5.350 -1.387 -2.649 -0.466 0.505 0.952 0.171
-5.350 3.116 0.938 1.789 0.304 -0.301 -0.565 -0.099
-1.387 0.938 4.880 -0.894 -0.335 -1.534 0.361 0.147
-2.649 1.789 -0.894 3.286 -0.452 0.362 -0.909 0.179
-0.466 0.304 -0.335 -0.452 5.742 0.147 0.179 -1.886
0.505 -0.301 -1.534 0.362 0.147 0.513 -0.130 -0.056
0.952 -0.565 0.361 -0.909 0.179 -0.130 0.287 -0.066
0.171 -0.099 0.147 0.179 -1.886 -0.056 -0.066 0.645
total augmentation occupancy for first ion, spin component: 2
0.598 -0.394 -0.005 -0.031 -0.008 -0.014 -0.017 -0.002
-0.394 0.356 0.142 0.279 0.053 -0.006 -0.017 -0.004
-0.005 0.142 0.243 0.242 0.044 -0.052 -0.010 -0.000
-0.031 0.279 0.242 0.558 0.080 -0.010 -0.062 -0.002
-0.008 0.053 0.044 0.080 0.134 -0.000 -0.002 -0.051
-0.014 -0.006 -0.052 -0.010 -0.000 0.016 -0.003 -0.002
-0.017 -0.017 -0.010 -0.062 -0.002 -0.003 0.010 -0.002
-0.002 -0.004 -0.000 -0.002 -0.051 -0.002 -0.002 0.020
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1604.93624 1429.22879 232.31823 165.28617 -346.52411 -299.63796
Hartree 2101.11815 1969.70900 1104.95176 85.34884 -289.62626 -246.30666
E(xc) -214.40869 -214.29466 -215.17871 0.37429 0.06299 0.10072
Local -4259.59853 -3955.30088 -1923.49195 -240.51841 636.42149 544.10856
n-local -86.52847 -90.10060 -96.15952 0.92048 -1.18847 -3.35098
augment 13.35365 14.24157 16.10989 -0.33027 0.02453 0.85891
Kinetic 837.50716 842.45176 877.56893 -10.95600 0.88010 4.13124
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.6763295 -3.1208649 -2.9372212 0.1250877 0.0502716 -0.0961858
in kB -0.3573295 -0.4166816 -0.3921624 0.0167011 0.0067120 -0.0128422
external PRESSURE = -0.3887245 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.534E+02 -.548E+02 -.117E+03 0.532E+02 0.552E+02 0.119E+03 0.322E+00 -.445E+00 -.125E+01 0.551E-04 0.114E-03 -.171E-03
0.483E+02 0.116E+03 0.121E+02 -.483E+02 -.119E+03 -.108E+02 -.214E+00 0.287E+01 -.138E+01 0.101E-03 -.654E-04 -.430E-04
-.310E+02 -.787E+02 -.267E+02 0.315E+02 0.803E+02 0.269E+02 -.598E+00 -.144E+01 -.263E+00 0.993E-04 -.886E-04 -.513E-04
0.152E+03 0.111E+03 -.948E+02 -.158E+03 -.112E+03 0.970E+02 0.596E+01 0.146E+01 -.206E+01 -.371E-03 -.822E-04 0.603E-04
-.178E+03 -.106E+03 0.314E+02 0.184E+03 0.111E+03 -.322E+02 -.541E+01 -.442E+01 0.787E+00 -.491E-03 -.259E-03 0.454E-04
0.124E+03 -.170E+03 -.151E+02 -.127E+03 0.176E+03 0.164E+02 0.396E+01 -.568E+01 -.129E+01 -.223E-03 0.162E-04 -.415E-04
0.358E+02 0.239E+02 0.381E+02 -.392E+02 -.259E+02 -.422E+02 0.353E+01 0.197E+01 0.407E+01 0.344E-04 -.105E-04 0.143E-05
0.540E+01 -.521E+02 0.259E+02 -.600E+01 0.565E+02 -.286E+02 0.612E+00 -.457E+01 0.279E+01 0.300E-04 -.297E-04 -.498E-05
-.294E+02 -.941E+01 -.475E+02 0.326E+02 0.976E+01 0.523E+02 -.310E+01 -.348E+00 -.474E+01 0.331E-04 -.217E-04 -.197E-04
0.184E+02 0.692E+02 -.418E+02 -.185E+02 -.741E+02 0.444E+02 0.246E+00 0.489E+01 -.274E+01 -.471E-04 -.106E-04 -.324E-06
0.353E+02 -.245E+02 -.645E+02 -.366E+02 0.284E+02 0.683E+02 0.119E+01 -.396E+01 -.368E+01 -.611E-04 0.475E-05 0.159E-04
0.675E+02 0.228E+02 0.344E+02 -.715E+02 -.227E+02 -.385E+02 0.393E+01 -.129E+00 0.406E+01 -.812E-04 -.571E-05 -.300E-04
-.794E+02 0.193E+02 0.160E+01 0.844E+02 -.220E+02 -.140E+01 -.498E+01 0.272E+01 -.244E+00 -.163E-03 0.106E-04 0.134E-04
-.214E+02 -.442E+02 0.619E+02 0.211E+02 0.470E+02 -.667E+02 0.336E+00 -.281E+01 0.485E+01 -.921E-04 -.891E-04 0.102E-03
-.274E+02 -.570E+02 -.441E+02 0.273E+02 0.607E+02 0.483E+02 0.831E-01 -.372E+01 -.413E+01 -.791E-04 -.963E-04 -.572E-04
0.797E+02 -.839E+01 0.370E+01 -.853E+02 0.711E+01 -.405E+01 0.555E+01 0.124E+01 0.317E+00 -.106E-03 -.804E-05 -.105E-04
0.577E+01 -.475E+02 -.627E+02 -.465E+01 0.495E+02 0.681E+02 -.110E+01 -.191E+01 -.520E+01 -.587E-04 0.165E-04 0.308E-04
0.395E+01 -.688E+02 0.413E+02 -.281E+01 0.730E+02 -.450E+02 -.113E+01 -.417E+01 0.363E+01 -.566E-04 0.946E-05 -.235E-04
-.109E+03 0.227E+03 -.118E+02 0.135E+03 -.253E+03 0.888E+00 -.261E+02 0.260E+02 0.110E+02 -.183E-03 -.650E-04 -.558E-04
-.121E+03 0.101E+03 0.959E+02 0.120E+03 -.130E+03 -.112E+03 0.848E+00 0.286E+02 0.161E+02 -.134E-03 0.156E-03 -.146E-03
0.865E+02 -.231E+02 0.136E+03 -.910E+02 0.441E+01 -.160E+03 0.440E+01 0.188E+02 0.238E+02 -.898E-04 0.576E-04 -.222E-03
-----------------------------------------------------------------------------------------------
0.116E+02 -.549E+02 -.444E+02 0.284E-13 -.192E-12 -.284E-13 -.116E+02 0.549E+02 0.444E+02 -.189E-02 -.446E-03 -.607E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.37982 9.58271 10.68135 0.118184 -0.069178 0.037828
23.60514 9.89766 9.27111 -0.158630 -0.021418 -0.085343
24.17352 11.01735 9.63990 -0.127811 0.121940 -0.088200
4.66866 7.79048 11.44649 -0.049509 -0.074608 0.116303
8.78490 10.50444 9.68147 0.050932 0.155650 0.041151
4.34214 11.46360 10.25028 0.160663 -0.001622 0.017370
22.93609 9.53695 8.48808 0.133105 0.019145 0.055663
24.05180 11.95766 9.07096 0.013111 -0.124134 0.037763
24.77354 11.09134 10.54881 0.136395 -0.001600 0.078290
4.62789 6.82756 11.98228 0.152627 0.047808 -0.153003
4.44403 8.59034 12.17310 -0.137087 -0.045506 0.066802
3.90212 7.81243 10.65792 -0.040776 -0.059269 -0.011500
9.74870 9.97823 9.72769 0.039209 0.001134 -0.048307
8.71495 11.05488 8.72942 0.002143 -0.051279 -0.020210
8.75273 11.23777 10.50598 -0.035063 -0.031690 0.018070
3.27402 11.22175 10.18955 -0.105686 -0.037610 -0.033004
4.56257 11.82547 11.26356 0.027857 0.032677 0.144483
4.56638 12.27310 9.54047 0.011779 0.005316 -0.086942
5.97420 7.98183 10.87549 -0.017400 0.134642 0.086394
7.74499 9.54059 9.76841 -0.063205 -0.152317 -0.022594
5.09722 10.29991 9.92866 -0.110837 0.151920 -0.151013
-----------------------------------------------------------------------------------
total drift: -0.005307 0.006693 0.014991
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.2289293733 eV
energy without entropy= -112.2347272787 energy(sigma->0) = -112.23086201
d Force = 0.9072561E-02[ 0.305E-02, 0.151E-01] d Energy = 0.9147183E-02-0.746E-04
d Force = 0.5348024E+00[ 0.546E+00, 0.523E+00] d Ewald = 0.5348238E+00-0.214E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.009147 1 .order -0.009073 -0.015093 -0.003052
(g-gl).g = 0.445E-01 g.g = 0.444E-01 gl.gl = 0.498E-01
g(Force) = 0.444E-01 g(Stress)= 0.000E+00 ortho =-0.755E-04
gamma = 0.89334
trial = 0.34037
opt step = 0.42284 (harmonic = 0.42665) maximal distance =0.01223711
next E = -112.229300 (d E = -0.00952)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 1) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.1641002E-03 (-0.1087411E-01)
number of electron 53.9999941 magnetization 1.9999992
augmentation part 2.4507793 magnetization 0.0646766
free energy = -0.112229086730E+03 energy without entropy= -0.112234884636E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1782703E-03 (-0.2754550E-03)
number of electron 53.9999941 magnetization 1.9999992
augmentation part 2.4503545 magnetization 0.0647336
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8104
0.8104
free energy = -0.112229265000E+03 energy without entropy= -0.112235062906E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 3) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) : 0.2472191E-05 (-0.7622904E-05)
number of electron 53.9999941 magnetization 1.9999992
augmentation part 2.4503545 magnetization 0.0647336
free energy = -0.112229262528E+03 energy without entropy= -0.112235060434E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.0619 2 -59.0246 3 -58.9026 4 -59.5581 5 -59.7084
6 -59.7817 7 -42.7652 8 -42.3133 9 -42.3606 10 -41.8409
11 -41.9573 12 -41.7959 13 -41.9138 14 -41.9078 15 -41.9927
16 -42.0589 17 -42.1019 18 -42.0046 19 -80.3831 20 -80.5798
21 -80.6095
E-fermi : -4.4522 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 -25.6680 1.00000
2 -25.1320 1.00000
3 -24.9202 1.00000
4 -18.9826 1.00000
5 -17.3372 1.00000
6 -16.8661 1.00000
7 -16.5153 1.00000
8 -14.1163 1.00000
9 -13.2782 1.00000
10 -12.0631 1.00000
11 -11.6978 1.00000
12 -11.2662 1.00000
13 -11.1811 1.00000
14 -10.9530 1.00000
15 -10.8480 1.00000
16 -10.7600 1.00000
17 -10.5655 1.00000
18 -10.4629 1.00000
19 -10.3681 1.00000
20 -8.3559 1.00000
21 -7.6438 1.00000
22 -7.4532 1.00000
23 -7.2367 1.00000
24 -7.0465 1.00000
25 -6.9046 1.00000
26 -6.4640 1.00000
27 -5.4497 1.00000
28 -4.6206 1.00000
29 -1.0900 -0.00000
30 -0.5623 -0.00000
31 -0.3624 -0.00000
32 -0.2946 -0.00000
33 -0.0884 -0.00000
34 0.0080 -0.00000
35 0.0861 -0.00000
36 0.1570 -0.00000
37 0.2086 -0.00000
38 0.2434 -0.00000
39 0.2884 -0.00000
40 0.3336 -0.00000
41 0.3515 -0.00000
42 0.3803 -0.00000
43 0.4053 -0.00000
44 0.4755 -0.00000
45 0.4876 -0.00000
46 0.5132 -0.00000
47 0.5510 -0.00000
48 0.5702 -0.00000
49 0.6102 -0.00000
50 0.6280 -0.00000
51 0.6620 -0.00000
52 0.6733 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5548 1.00000
2 -25.0197 1.00000
3 -24.8142 1.00000
4 -18.5866 1.00000
5 -17.3020 1.00000
6 -16.8372 1.00000
7 -16.4897 1.00000
8 -13.6405 1.00000
9 -13.1550 1.00000
10 -11.9933 1.00000
11 -11.6284 1.00000
12 -11.0726 1.00000
13 -10.9498 1.00000
14 -10.9223 1.00000
15 -10.8210 1.00000
16 -10.7263 1.00000
17 -10.5438 1.00000
18 -10.3411 1.00000
19 -10.1391 1.00000
20 -8.0491 1.00000
21 -7.5788 1.00000
22 -7.3001 1.00000
23 -7.1672 1.00000
24 -6.8442 1.00000
25 -6.7949 1.00000
26 -6.4049 1.00000
27 -2.9400 -0.00000
28 -2.9237 -0.00000
29 -0.8057 -0.00000
30 -0.4808 -0.00000
31 -0.2663 -0.00000
32 -0.1943 -0.00000
33 -0.0263 -0.00000
34 0.1054 -0.00000
35 0.1664 -0.00000
36 0.1971 -0.00000
37 0.2825 -0.00000
38 0.2914 -0.00000
39 0.3459 -0.00000
40 0.3736 -0.00000
41 0.3990 -0.00000
42 0.4373 -0.00000
43 0.4755 -0.00000
44 0.5151 -0.00000
45 0.5215 -0.00000
46 0.5567 -0.00000
47 0.6002 -0.00000
48 0.6135 -0.00000
49 0.6519 -0.00000
50 0.6792 -0.00000
51 0.6938 -0.00000
52 0.7129 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.692 27.482 0.002 0.001 0.001 0.003 0.001 0.002
27.482 38.357 0.002 0.001 0.001 0.004 0.002 0.002
0.002 0.002 4.367 0.003 0.000 8.147 0.005 0.001
0.001 0.001 0.003 4.370 0.000 0.005 8.154 0.001
0.001 0.001 0.000 0.000 4.366 0.001 0.001 8.146
0.003 0.004 8.147 0.005 0.001 15.209 0.009 0.001
0.001 0.002 0.005 8.154 0.001 0.009 15.221 0.001
0.002 0.002 0.001 0.001 8.146 0.001 0.001 15.207
pseudopotential strength for first ion, spin component: 2
19.622 27.385 -0.010 -0.020 -0.003 -0.018 -0.038 -0.006
27.385 38.223 -0.014 -0.028 -0.004 -0.026 -0.053 -0.008
-0.010 -0.014 4.339 -0.004 -0.002 8.096 -0.008 -0.003
-0.020 -0.028 -0.004 4.334 -0.002 -0.008 8.086 -0.003
-0.003 -0.004 -0.002 -0.002 4.343 -0.003 -0.003 8.103
-0.018 -0.026 8.096 -0.008 -0.003 15.114 -0.015 -0.005
-0.038 -0.053 -0.008 8.086 -0.003 -0.015 15.096 -0.006
-0.006 -0.008 -0.003 -0.003 8.103 -0.005 -0.006 15.127
total augmentation occupancy for first ion, spin component: 1
10.231 -5.341 -1.372 -2.651 -0.475 0.499 0.953 0.174
-5.341 3.111 0.929 1.790 0.309 -0.298 -0.565 -0.101
-1.372 0.929 4.870 -0.896 -0.340 -1.530 0.362 0.149
-2.651 1.790 -0.896 3.286 -0.445 0.362 -0.909 0.177
-0.475 0.309 -0.340 -0.445 5.731 0.149 0.177 -1.882
0.499 -0.298 -1.530 0.362 0.149 0.512 -0.130 -0.057
0.953 -0.565 0.362 -0.909 0.177 -0.130 0.287 -0.065
0.174 -0.101 0.149 0.177 -1.882 -0.057 -0.065 0.644
total augmentation occupancy for first ion, spin component: 2
0.597 -0.393 -0.004 -0.031 -0.008 -0.014 -0.017 -0.002
-0.393 0.355 0.141 0.279 0.053 -0.006 -0.017 -0.004
-0.004 0.141 0.244 0.243 0.045 -0.052 -0.010 -0.000
-0.031 0.279 0.243 0.558 0.081 -0.011 -0.062 -0.002
-0.008 0.053 0.045 0.081 0.134 -0.000 -0.002 -0.051
-0.014 -0.006 -0.052 -0.011 -0.000 0.016 -0.003 -0.002
-0.017 -0.017 -0.010 -0.062 -0.002 -0.003 0.010 -0.002
-0.002 -0.004 -0.000 -0.002 -0.051 -0.002 -0.002 0.020
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1605.27948 1428.42564 232.64514 165.45392 -346.65240 -299.52678
Hartree 2101.21969 1969.17311 1105.20771 85.37078 -289.80803 -246.40279
E(xc) -214.40852 -214.29734 -215.17978 0.37574 0.06308 0.10074
Local -4259.98306 -3953.97919 -1924.10836 -240.64294 636.76879 544.13341
n-local -86.53139 -90.12024 -96.14629 0.90352 -1.19433 -3.33368
augment 13.34801 14.24317 16.10634 -0.32969 0.02545 0.85755
Kinetic 837.46803 842.56180 877.51424 -10.96722 0.89086 4.08249
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.6636053 -3.0489033 -3.0168652 0.1640964 0.0934363 -0.0890562
in kB -0.3556307 -0.4070736 -0.4027961 0.0219093 0.0124751 -0.0118903
external PRESSURE = -0.3885001 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.534E+02 -.545E+02 -.118E+03 0.532E+02 0.549E+02 0.119E+03 0.365E+00 -.506E+00 -.126E+01 -.720E-02 -.109E-01 0.465E-03
0.487E+02 0.116E+03 0.123E+02 -.487E+02 -.119E+03 -.110E+02 -.236E+00 0.283E+01 -.142E+01 -.525E-02 -.121E-01 -.151E-01
-.311E+02 -.790E+02 -.267E+02 0.316E+02 0.807E+02 0.269E+02 -.595E+00 -.141E+01 -.258E+00 0.920E-02 0.148E-01 -.291E-02
0.152E+03 0.110E+03 -.945E+02 -.158E+03 -.112E+03 0.967E+02 0.597E+01 0.144E+01 -.205E+01 0.101E-01 0.131E-01 -.935E-02
-.179E+03 -.106E+03 0.315E+02 0.184E+03 0.111E+03 -.322E+02 -.542E+01 -.440E+01 0.787E+00 0.356E-02 0.143E-02 0.376E-02
0.124E+03 -.170E+03 -.152E+02 -.128E+03 0.176E+03 0.165E+02 0.400E+01 -.568E+01 -.130E+01 -.697E-02 -.578E-02 0.408E-02
0.357E+02 0.240E+02 0.381E+02 -.390E+02 -.259E+02 -.421E+02 0.350E+01 0.197E+01 0.405E+01 0.931E-03 0.315E-03 0.746E-04
0.538E+01 -.521E+02 0.259E+02 -.597E+01 0.565E+02 -.286E+02 0.609E+00 -.455E+01 0.278E+01 0.843E-03 -.572E-03 0.221E-03
-.294E+02 -.940E+01 -.475E+02 0.327E+02 0.975E+01 0.523E+02 -.310E+01 -.346E+00 -.474E+01 0.104E-02 0.110E-02 0.380E-03
0.183E+02 0.693E+02 -.417E+02 -.184E+02 -.741E+02 0.443E+02 0.237E+00 0.489E+01 -.274E+01 0.752E-03 0.358E-03 0.301E-03
0.353E+02 -.244E+02 -.645E+02 -.366E+02 0.284E+02 0.683E+02 0.119E+01 -.396E+01 -.370E+01 0.190E-02 0.332E-02 -.215E-02
0.675E+02 0.229E+02 0.344E+02 -.715E+02 -.228E+02 -.385E+02 0.394E+01 -.116E+00 0.407E+01 0.112E-02 0.355E-02 -.234E-02
-.794E+02 0.193E+02 0.160E+01 0.844E+02 -.220E+02 -.140E+01 -.498E+01 0.272E+01 -.244E+00 0.251E-03 -.191E-03 0.109E-02
-.215E+02 -.442E+02 0.618E+02 0.211E+02 0.470E+02 -.667E+02 0.333E+00 -.281E+01 0.484E+01 -.406E-03 -.400E-03 0.433E-03
-.274E+02 -.570E+02 -.441E+02 0.273E+02 0.607E+02 0.483E+02 0.899E-01 -.371E+01 -.412E+01 0.911E-03 -.774E-04 0.515E-03
0.797E+02 -.828E+01 0.375E+01 -.853E+02 0.700E+01 -.410E+01 0.556E+01 0.125E+01 0.324E+00 -.214E-03 -.845E-03 0.978E-03
0.571E+01 -.475E+02 -.628E+02 -.459E+01 0.494E+02 0.681E+02 -.111E+01 -.189E+01 -.520E+01 -.197E-02 -.100E-02 -.131E-03
0.397E+01 -.688E+02 0.413E+02 -.283E+01 0.730E+02 -.450E+02 -.113E+01 -.416E+01 0.364E+01 -.953E-03 -.128E-02 0.596E-03
-.109E+03 0.227E+03 -.121E+02 0.135E+03 -.253E+03 0.121E+01 -.261E+02 0.260E+02 0.110E+02 0.474E-02 0.642E-02 -.488E-01
-.121E+03 0.102E+03 0.959E+02 0.120E+03 -.130E+03 -.112E+03 0.946E+00 0.286E+02 0.161E+02 -.247E-01 -.451E-01 0.252E-01
0.863E+02 -.231E+02 0.136E+03 -.907E+02 0.463E+01 -.160E+03 0.432E+01 0.187E+02 0.238E+02 -.630E-01 -.734E-01 0.163E-01
-----------------------------------------------------------------------------------------------
0.117E+02 -.547E+02 -.443E+02 -.284E-13 -.284E-13 -.853E-13 -.116E+02 0.548E+02 0.443E+02 -.753E-01 -.107E+00 -.264E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.37978 9.58429 10.68204 0.137218 -0.097954 0.025539
23.60500 9.89915 9.27228 -0.241654 -0.143450 -0.165541
24.17316 11.01702 9.64015 -0.090101 0.230717 -0.080369
4.66768 7.79059 11.44664 -0.025399 -0.107443 0.133301
8.78461 10.50405 9.68099 0.066399 0.193119 0.049327
4.34179 11.46444 10.25025 0.192600 0.001023 0.017843
22.93635 9.53608 8.48733 0.168475 0.043825 0.103566
24.05177 11.95807 9.07076 0.017281 -0.140295 0.050400
24.77377 11.09063 10.54830 0.141737 0.004220 0.090054
4.62825 6.82673 11.98152 0.149439 0.057577 -0.153291
4.44301 8.58879 12.17441 -0.145418 -0.035047 0.068733
3.90167 7.81039 10.65827 -0.049051 -0.047391 -0.023689
9.74841 9.97772 9.72732 0.040258 0.005496 -0.046789
8.71521 11.05536 8.72892 0.003947 -0.055394 -0.010974
8.75136 11.23731 10.50631 -0.023830 -0.037367 0.003394
3.27444 11.22071 10.18859 -0.113133 -0.033318 -0.026454
4.56438 11.82468 11.26404 0.010000 0.040415 0.131430
4.56658 12.27361 9.53979 0.002318 0.006136 -0.073894
5.97394 7.98250 10.87720 -0.010199 0.160475 0.072943
7.74516 9.54165 9.76780 -0.110180 -0.183634 -0.008219
5.09910 10.30229 9.92807 -0.120709 0.138288 -0.157311
-----------------------------------------------------------------------------------
total drift: -0.008681 -0.003705 0.011510
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.2292625283 eV
energy without entropy= -112.2350604337 energy(sigma->0) = -112.23119516
d Force = 0.3750563E-03[ 0.107E-04, 0.739E-03] d Energy = 0.3331550E-03 0.419E-04
d Force = 0.1329704E+00[ 0.134E+00, 0.132E+00] d Ewald = 0.1329707E+00-0.311E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 1) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.5600584E-02 (-0.1526112E+00)
number of electron 53.9999945 magnetization 1.9999992
augmentation part 2.4509027 magnetization 0.0648257
free energy = -0.112234865585E+03 energy without entropy= -0.112240663490E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.2711448E-02 (-0.3627279E-02)
number of electron 53.9999945 magnetization 1.9999992
augmentation part 2.4490656 magnetization 0.0650879
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8657
0.8657
free energy = -0.112237577032E+03 energy without entropy= -0.112243374938E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 3) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.7054373E-04 (-0.8588386E-04)
number of electron 53.9999945 magnetization 1.9999992
augmentation part 2.4492599 magnetization 0.0650605
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2384
0.9062 1.5705
free energy = -0.112237647576E+03 energy without entropy= -0.112243445481E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 4) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.4462397E-04 (-0.6750291E-04)
number of electron 53.9999945 magnetization 1.9999992
augmentation part 2.4501174 magnetization 0.0650343
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2348
2.1036 0.9333 0.6675
free energy = -0.112237692200E+03 energy without entropy= -0.112243490105E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 5) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.1065624E-03 (-0.1527844E-04)
number of electron 53.9999945 magnetization 1.9999992
augmentation part 2.4498972 magnetization 0.0650514
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1576
2.2603 0.8497 0.8497 0.6708
free energy = -0.112237798762E+03 energy without entropy= -0.112243596668E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 6) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1387802E-04 (-0.4525995E-05)
number of electron 53.9999945 magnetization 1.9999992
augmentation part 2.4496706 magnetization 0.0650687
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1514
2.3692 1.0181 1.0181 0.7289 0.6228
free energy = -0.112237812641E+03 energy without entropy= -0.112243610546E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 7) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1230520E-04 (-0.4435047E-06)
number of electron 53.9999945 magnetization 1.9999992
augmentation part 2.4496784 magnetization 0.0650678
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1416
2.3465 1.1312 1.1312 0.8133 0.8133 0.6143
free energy = -0.112237824946E+03 energy without entropy= -0.112243622851E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 8) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.1524957E-04 (-0.2365794E-06)
number of electron 53.9999945 magnetization 1.9999992
augmentation part 2.4496602 magnetization 0.0650686
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2301
2.5342 1.8319 0.9458 0.9458 1.0485 0.6913 0.6131
free energy = -0.112237840195E+03 energy without entropy= -0.112243638101E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 9) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1255530E-04 (-0.1474271E-06)
number of electron 53.9999945 magnetization 1.9999992
augmentation part 2.4496527 magnetization 0.0650690
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1698
2.5426 1.7779 0.9545 0.9545 0.9887 0.8290 0.7005 0.6109
free energy = -0.112237852751E+03 energy without entropy= -0.112243650656E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 10) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.7192099E-05 (-0.4532787E-07)
number of electron 53.9999945 magnetization 1.9999992
augmentation part 2.4496527 magnetization 0.0650690
free energy = -0.112237859943E+03 energy without entropy= -0.112243657848E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.0683 2 -59.0213 3 -58.9012 4 -59.5633 5 -59.7128
6 -59.7730 7 -42.7902 8 -42.3471 9 -42.3300 10 -41.8777
11 -41.9743 12 -41.8038 13 -41.9080 14 -41.9121 15 -42.0140
16 -42.0059 17 -42.0715 18 -41.9741 19 -80.3913 20 -80.5753
21 -80.5912
E-fermi : -4.4647 XC(G=0): -0.2876 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.6582 1.00000
2 -25.1224 1.00000
3 -24.9179 1.00000
4 -18.9770 1.00000
5 -17.3232 1.00000
6 -16.8387 1.00000
7 -16.5321 1.00000
8 -14.1251 1.00000
9 -13.2624 1.00000
10 -12.0444 1.00000
11 -11.6965 1.00000
12 -11.2808 1.00000
13 -11.1800 1.00000
14 -10.9479 1.00000
15 -10.8475 1.00000
16 -10.7579 1.00000
17 -10.5684 1.00000
18 -10.4555 1.00000
19 -10.3753 1.00000
20 -8.3591 1.00000
21 -7.6456 1.00000
22 -7.4398 1.00000
23 -7.2283 1.00000
24 -7.0415 1.00000
25 -6.9079 1.00000
26 -6.4522 1.00000
27 -5.4480 1.00000
28 -4.6330 1.00000
29 -1.0940 -0.00000
30 -0.5550 -0.00000
31 -0.3712 -0.00000
32 -0.3019 -0.00000
33 -0.0876 -0.00000
34 0.0120 -0.00000
35 0.0805 -0.00000
36 0.1552 -0.00000
37 0.2047 -0.00000
38 0.2474 -0.00000
39 0.2841 -0.00000
40 0.3278 -0.00000
41 0.3496 -0.00000
42 0.3730 -0.00000
43 0.4081 -0.00000
44 0.4782 -0.00000
45 0.4945 -0.00000
46 0.5214 -0.00000
47 0.5702 -0.00000
48 0.5799 -0.00000
49 0.6093 -0.00000
50 0.6248 -0.00000
51 0.6543 -0.00000
52 0.6699 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5447 1.00000
2 -25.0099 1.00000
3 -24.8115 1.00000
4 -18.5802 1.00000
5 -17.2881 1.00000
6 -16.8093 1.00000
7 -16.5066 1.00000
8 -13.6477 1.00000
9 -13.1382 1.00000
10 -11.9738 1.00000
11 -11.6267 1.00000
12 -11.0724 1.00000
13 -10.9648 1.00000
14 -10.9174 1.00000
15 -10.8193 1.00000
16 -10.7268 1.00000
17 -10.5466 1.00000
18 -10.3488 1.00000
19 -10.1355 1.00000
20 -8.0508 1.00000
21 -7.5785 1.00000
22 -7.2849 1.00000
23 -7.1604 1.00000
24 -6.8392 1.00000
25 -6.7957 1.00000
26 -6.3949 1.00000
27 -2.9396 -0.00000
28 -2.9347 -0.00000
29 -0.8098 -0.00000
30 -0.4656 -0.00000
31 -0.2730 -0.00000
32 -0.1897 -0.00000
33 -0.0251 -0.00000
34 0.1112 -0.00000
35 0.1640 -0.00000
36 0.1817 -0.00000
37 0.2657 -0.00000
38 0.3004 -0.00000
39 0.3412 -0.00000
40 0.3631 -0.00000
41 0.3982 -0.00000
42 0.4366 -0.00000
43 0.4575 -0.00000
44 0.4991 -0.00000
45 0.5170 -0.00000
46 0.5604 -0.00000
47 0.5868 -0.00000
48 0.6076 -0.00000
49 0.6499 -0.00000
50 0.6808 -0.00000
51 0.6870 -0.00000
52 0.7086 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.693 27.482 0.002 0.001 0.001 0.003 0.002 0.002
27.482 38.358 0.002 0.001 0.002 0.004 0.002 0.003
0.002 0.002 4.367 0.003 0.000 8.147 0.005 0.001
0.001 0.001 0.003 4.370 0.000 0.005 8.153 0.001
0.001 0.002 0.000 0.000 4.366 0.001 0.001 8.146
0.003 0.004 8.147 0.005 0.001 15.209 0.009 0.001
0.002 0.002 0.005 8.153 0.001 0.009 15.221 0.001
0.002 0.003 0.001 0.001 8.146 0.001 0.001 15.207
pseudopotential strength for first ion, spin component: 2
19.623 27.385 -0.010 -0.020 -0.003 -0.019 -0.038 -0.005
27.385 38.224 -0.014 -0.028 -0.004 -0.026 -0.052 -0.007
-0.010 -0.014 4.339 -0.004 -0.001 8.095 -0.008 -0.003
-0.020 -0.028 -0.004 4.334 -0.002 -0.008 8.085 -0.004
-0.003 -0.004 -0.001 -0.002 4.343 -0.003 -0.004 8.102
-0.019 -0.026 8.095 -0.008 -0.003 15.114 -0.014 -0.005
-0.038 -0.052 -0.008 8.085 -0.004 -0.014 15.095 -0.006
-0.005 -0.007 -0.003 -0.004 8.102 -0.005 -0.006 15.126
total augmentation occupancy for first ion, spin component: 1
10.173 -5.306 -1.397 -2.635 -0.431 0.508 0.947 0.157
-5.306 3.090 0.945 1.781 0.283 -0.303 -0.562 -0.091
-1.397 0.945 4.856 -0.896 -0.323 -1.526 0.362 0.142
-2.635 1.781 -0.896 3.288 -0.470 0.362 -0.910 0.186
-0.431 0.283 -0.323 -0.470 5.676 0.142 0.185 -1.860
0.508 -0.303 -1.526 0.362 0.142 0.510 -0.130 -0.054
0.947 -0.562 0.362 -0.910 0.185 -0.130 0.287 -0.068
0.157 -0.091 0.142 0.186 -1.860 -0.054 -0.068 0.635
total augmentation occupancy for first ion, spin component: 2
0.596 -0.392 -0.005 -0.031 -0.007 -0.014 -0.017 -0.003
-0.392 0.354 0.143 0.279 0.053 -0.006 -0.017 -0.003
-0.005 0.143 0.245 0.244 0.045 -0.052 -0.010 -0.000
-0.031 0.279 0.244 0.557 0.080 -0.010 -0.062 -0.002
-0.007 0.053 0.045 0.080 0.133 -0.001 -0.002 -0.051
-0.014 -0.006 -0.052 -0.010 -0.001 0.016 -0.003 -0.002
-0.017 -0.017 -0.010 -0.062 -0.002 -0.003 0.010 -0.002
-0.003 -0.003 -0.000 -0.002 -0.051 -0.002 -0.002 0.020
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1602.72883 1426.12460 235.26751 165.48224 -347.10390 -300.08673
Hartree 2100.21527 1967.08471 1106.33348 85.48646 -290.41819 -246.57412
E(xc) -214.38454 -214.27744 -215.15224 0.37179 0.06438 0.10466
Local -4256.72524 -3949.50065 -1927.65126 -240.86256 637.86223 544.83418
n-local -86.51180 -90.15044 -96.07872 0.98275 -1.17438 -3.38197
augment 13.35287 14.24688 16.09254 -0.33376 0.02453 0.85915
Kinetic 837.41360 842.70750 877.06685 -11.11355 0.84701 4.02337
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9668742 -2.8207056 -3.1777028 0.0133746 0.1016800 -0.2214672
in kB -0.3961215 -0.3766059 -0.4242703 0.0017857 0.0135758 -0.0295691
external PRESSURE = -0.3989992 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.526E+02 -.546E+02 -.118E+03 0.525E+02 0.550E+02 0.119E+03 0.181E+00 -.443E+00 -.130E+01 0.871E-03 -.215E-02 0.103E-02
0.490E+02 0.116E+03 0.117E+02 -.490E+02 -.118E+03 -.104E+02 -.180E+00 0.282E+01 -.140E+01 0.102E-02 -.602E-03 -.570E-03
-.310E+02 -.789E+02 -.270E+02 0.316E+02 0.804E+02 0.273E+02 -.587E+00 -.149E+01 -.186E+00 0.846E-03 -.670E-03 -.626E-03
0.152E+03 0.110E+03 -.936E+02 -.158E+03 -.111E+03 0.957E+02 0.600E+01 0.147E+01 -.209E+01 0.212E-03 -.165E-02 0.283E-03
-.179E+03 -.106E+03 0.315E+02 0.184E+03 0.111E+03 -.322E+02 -.542E+01 -.446E+01 0.756E+00 0.641E-03 -.117E-02 0.758E-03
0.125E+03 -.171E+03 -.163E+02 -.129E+03 0.177E+03 0.177E+02 0.397E+01 -.568E+01 -.134E+01 0.102E-02 -.258E-02 0.827E-03
0.355E+02 0.242E+02 0.383E+02 -.389E+02 -.262E+02 -.424E+02 0.349E+01 0.201E+01 0.410E+01 0.204E-03 -.149E-03 -.162E-03
0.528E+01 -.522E+02 0.260E+02 -.587E+01 0.568E+02 -.288E+02 0.605E+00 -.460E+01 0.282E+01 0.161E-03 -.892E-04 -.172E-03
-.295E+02 -.913E+01 -.473E+02 0.327E+02 0.946E+01 0.520E+02 -.310E+01 -.310E+00 -.468E+01 0.133E-03 -.161E-03 -.188E-03
0.181E+02 0.697E+02 -.415E+02 -.181E+02 -.747E+02 0.442E+02 0.200E+00 0.496E+01 -.273E+01 0.498E-04 -.268E-03 -.147E-04
0.354E+02 -.243E+02 -.645E+02 -.367E+02 0.283E+02 0.683E+02 0.120E+01 -.395E+01 -.372E+01 0.131E-03 -.455E-03 0.151E-03
0.672E+02 0.230E+02 0.346E+02 -.712E+02 -.230E+02 -.386E+02 0.392E+01 -.797E-01 0.407E+01 0.692E-04 -.523E-03 0.913E-04
-.792E+02 0.195E+02 0.168E+01 0.842E+02 -.221E+02 -.148E+01 -.495E+01 0.273E+01 -.233E+00 0.281E-04 -.187E-03 0.122E-03
-.215E+02 -.441E+02 0.618E+02 0.212E+02 0.469E+02 -.667E+02 0.329E+00 -.280E+01 0.485E+01 0.284E-03 -.237E-03 0.137E-03
-.273E+02 -.569E+02 -.443E+02 0.271E+02 0.606E+02 0.485E+02 0.121E+00 -.370E+01 -.416E+01 0.177E-03 -.263E-03 0.200E-03
0.795E+02 -.799E+01 0.389E+01 -.850E+02 0.674E+01 -.422E+01 0.548E+01 0.127E+01 0.345E+00 0.126E-03 -.628E-03 0.117E-03
0.563E+01 -.472E+02 -.628E+02 -.455E+01 0.491E+02 0.680E+02 -.112E+01 -.185E+01 -.517E+01 0.336E-03 -.555E-03 0.275E-03
0.414E+01 -.687E+02 0.414E+02 -.304E+01 0.729E+02 -.451E+02 -.113E+01 -.413E+01 0.364E+01 0.226E-03 -.368E-03 0.835E-04
-.108E+03 0.225E+03 -.134E+02 0.134E+03 -.251E+03 0.272E+01 -.261E+02 0.259E+02 0.107E+02 0.517E-03 -.297E-02 0.917E-04
-.121E+03 0.102E+03 0.966E+02 0.120E+03 -.131E+03 -.113E+03 0.904E+00 0.286E+02 0.163E+02 0.121E-02 -.245E-02 0.175E-02
0.846E+02 -.225E+02 0.136E+03 -.884E+02 0.385E+01 -.161E+03 0.387E+01 0.186E+02 0.241E+02 0.906E-03 -.494E-02 0.241E-02
-----------------------------------------------------------------------------------------------
0.123E+02 -.548E+02 -.447E+02 0.711E-13 -.284E-13 0.171E-12 -.123E+02 0.548E+02 0.447E+02 0.917E-02 -.231E-01 0.659E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.38201 9.58755 10.68466 0.023623 -0.055058 -0.042337
23.60039 9.90139 9.27311 -0.145494 -0.075558 -0.100077
24.17047 11.01996 9.63957 -0.034593 0.071091 0.042368
4.66416 7.78907 11.44941 0.038247 -0.037171 0.045010
8.78484 10.50615 9.68031 0.047359 0.087660 0.024323
4.34399 11.46709 10.25046 0.068109 0.054347 0.032859
22.94008 9.53410 8.48677 0.101191 0.023646 0.051289
24.05196 11.95695 9.07100 0.007091 -0.035456 -0.003664
24.77693 11.08844 10.54826 0.070900 0.012902 0.007114
4.63196 6.82513 11.97649 0.133639 -0.039161 -0.078051
4.43730 8.58329 12.17970 -0.163555 -0.024813 0.068925
3.89941 7.80316 10.65894 -0.030998 -0.018929 -0.014897
9.74820 9.97621 9.72534 0.009391 0.040098 -0.034650
8.71611 11.05593 8.72718 -0.000781 -0.047887 0.004481
8.74665 11.23519 10.50740 0.001666 -0.004496 0.012969
3.27383 11.21686 10.18514 0.006260 0.026307 0.010338
4.57024 11.82291 11.26780 -0.040778 0.049144 0.047074
4.56727 12.27534 9.53638 -0.025679 0.014338 -0.012525
5.97294 7.98734 10.88383 -0.046230 0.164676 0.066256
7.74377 9.54180 9.76575 -0.068824 -0.159276 -0.011770
5.10292 10.31218 9.92349 0.049455 -0.046402 -0.115034
-----------------------------------------------------------------------------------
total drift: -0.004945 0.004360 0.016193
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.2378599427 eV
energy without entropy= -112.2436578481 energy(sigma->0) = -112.23979258
d Force = 0.8541731E-02[ 0.549E-02, 0.116E-01] d Energy = 0.8597414E-02-0.557E-04
d Force = 0.2229445E+01[ 0.224E+01, 0.221E+01] d Ewald = 0.2229424E+01 0.207E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.008597 1 .order -0.008542 -0.011597 -0.005486
(g-gl).g = 0.323E-01 g.g = 0.324E-01 gl.gl = 0.444E-01
g(Force) = 0.324E-01 g(Stress)= 0.000E+00 ortho = 0.129E-03
gamma = 0.72636
trial = 0.35687
opt step = 0.64829 (harmonic = 0.67723) maximal distance =0.01795290
next E = -112.240130 (d E = -0.01087)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 1) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.4187000E-03 (-0.1020305E+00)
number of electron 53.9999945 magnetization 1.9999993
augmentation part 2.4498840 magnetization 0.0651751
free energy = -0.112238271451E+03 energy without entropy= -0.112244069356E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 2) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.1834490E-02 (-0.2462071E-02)
number of electron 53.9999945 magnetization 1.9999993
augmentation part 2.4483545 magnetization 0.0653865
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8499
0.8499
free energy = -0.112240105941E+03 energy without entropy= -0.112245903846E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 3) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.5013995E-04 (-0.5726389E-04)
number of electron 53.9999945 magnetization 1.9999993
augmentation part 2.4485656 magnetization 0.0653593
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2114
0.9010 1.5218
free energy = -0.112240156081E+03 energy without entropy= -0.112245953986E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 4) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.7459016E-05 (-0.4594677E-04)
number of electron 53.9999945 magnetization 1.9999993
augmentation part 2.4492876 magnetization 0.0653363
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2238
2.0813 0.9310 0.6592
free energy = -0.112240163540E+03 energy without entropy= -0.112245961445E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 5) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.7672158E-04 (-0.1027966E-04)
number of electron 53.9999945 magnetization 1.9999993
augmentation part 2.4491051 magnetization 0.0653509
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1543
2.2407 0.8566 0.8566 0.6634
free energy = -0.112240240261E+03 energy without entropy= -0.112246038167E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 6) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.1032553E-04 (-0.3186681E-05)
number of electron 53.9999945 magnetization 1.9999993
augmentation part 2.4489108 magnetization 0.0653666
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1486
2.3608 1.0151 1.0151 0.7315 0.6206
free energy = -0.112240250587E+03 energy without entropy= -0.112246048492E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 7) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.9031566E-05 (-0.3020336E-06)
number of electron 53.9999945 magnetization 1.9999993
augmentation part 2.4489108 magnetization 0.0653666
free energy = -0.112240259618E+03 energy without entropy= -0.112246057524E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.0726 2 -59.0192 3 -58.9012 4 -59.5672 5 -59.7176
6 -59.7670 7 -42.8077 8 -42.3740 9 -42.3058 10 -41.9074
11 -41.9878 12 -41.8105 13 -41.9048 14 -41.9179 15 -42.0318
16 -41.9625 17 -42.0464 18 -41.9497 19 -80.3960 20 -80.5719
21 -80.5749
E-fermi : -4.4742 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 -25.6499 1.00000
2 -25.1151 1.00000
3 -24.9147 1.00000
4 -18.9736 1.00000
5 -17.3135 1.00000
6 -16.8145 1.00000
7 -16.5452 1.00000
8 -14.1314 1.00000
9 -13.2493 1.00000
10 -12.0289 1.00000
11 -11.6949 1.00000
12 -11.2927 1.00000
13 -11.1790 1.00000
14 -10.9434 1.00000
15 -10.8482 1.00000
16 -10.7555 1.00000
17 -10.5700 1.00000
18 -10.4492 1.00000
19 -10.3801 1.00000
20 -8.3618 1.00000
21 -7.6470 1.00000
22 -7.4273 1.00000
23 -7.2212 1.00000
24 -7.0378 1.00000
25 -6.9102 1.00000
26 -6.4408 1.00000
27 -5.4468 1.00000
28 -4.6426 1.00000
29 -1.0974 -0.00000
30 -0.5517 -0.00000
31 -0.3750 -0.00000
32 -0.3014 -0.00000
33 -0.0889 -0.00000
34 0.0150 -0.00000
35 0.0827 -0.00000
36 0.1521 -0.00000
37 0.2079 -0.00000
38 0.2407 -0.00000
39 0.2827 -0.00000
40 0.3246 -0.00000
41 0.3471 -0.00000
42 0.3705 -0.00000
43 0.4072 -0.00000
44 0.4777 -0.00000
45 0.4954 -0.00000
46 0.5251 -0.00000
47 0.5658 -0.00000
48 0.5814 -0.00000
49 0.6074 -0.00000
50 0.6204 -0.00000
51 0.6483 -0.00000
52 0.6716 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5361 1.00000
2 -25.0024 1.00000
3 -24.8078 1.00000
4 -18.5762 1.00000
5 -17.2784 1.00000
6 -16.7845 1.00000
7 -16.5196 1.00000
8 -13.6525 1.00000
9 -13.1242 1.00000
10 -11.9577 1.00000
11 -11.6249 1.00000
12 -11.0724 1.00000
13 -10.9770 1.00000
14 -10.9129 1.00000
15 -10.8191 1.00000
16 -10.7263 1.00000
17 -10.5481 1.00000
18 -10.3539 1.00000
19 -10.1321 1.00000
20 -8.0523 1.00000
21 -7.5780 1.00000
22 -7.2710 1.00000
23 -7.1543 1.00000
24 -6.8355 1.00000
25 -6.7962 1.00000
26 -6.3847 1.00000
27 -2.9524 -0.00000
28 -2.9300 -0.00000
29 -0.8132 -0.00000
30 -0.4614 -0.00000
31 -0.2766 -0.00000
32 -0.1889 -0.00000
33 -0.0225 -0.00000
34 0.1138 -0.00000
35 0.1610 -0.00000
36 0.1793 -0.00000
37 0.2640 -0.00000
38 0.3004 -0.00000
39 0.3403 -0.00000
40 0.3633 -0.00000
41 0.3991 -0.00000
42 0.4405 -0.00000
43 0.4540 -0.00000
44 0.4969 -0.00000
45 0.5133 -0.00000
46 0.5634 -0.00000
47 0.5831 -0.00000
48 0.6036 -0.00000
49 0.6488 -0.00000
50 0.6787 -0.00000
51 0.6849 -0.00000
52 0.7111 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.693 27.482 0.002 0.001 0.001 0.003 0.002 0.002
27.482 38.358 0.002 0.002 0.002 0.004 0.003 0.003
0.002 0.002 4.367 0.003 0.000 8.147 0.005 0.001
0.001 0.002 0.003 4.370 0.000 0.005 8.153 0.001
0.001 0.002 0.000 0.000 4.366 0.001 0.001 8.145
0.003 0.004 8.147 0.005 0.001 15.208 0.009 0.002
0.002 0.003 0.005 8.153 0.001 0.009 15.221 0.001
0.002 0.003 0.001 0.001 8.145 0.002 0.001 15.206
pseudopotential strength for first ion, spin component: 2
19.623 27.385 -0.010 -0.020 -0.003 -0.019 -0.037 -0.005
27.385 38.224 -0.014 -0.028 -0.004 -0.026 -0.052 -0.007
-0.010 -0.014 4.339 -0.004 -0.001 8.095 -0.008 -0.003
-0.020 -0.028 -0.004 4.333 -0.002 -0.008 8.085 -0.004
-0.003 -0.004 -0.001 -0.002 4.342 -0.003 -0.004 8.102
-0.019 -0.026 8.095 -0.008 -0.003 15.113 -0.014 -0.005
-0.037 -0.052 -0.008 8.085 -0.004 -0.014 15.095 -0.007
-0.005 -0.007 -0.003 -0.004 8.102 -0.005 -0.007 15.125
total augmentation occupancy for first ion, spin component: 1
10.128 -5.279 -1.417 -2.622 -0.395 0.516 0.942 0.142
-5.279 3.074 0.957 1.773 0.261 -0.307 -0.559 -0.083
-1.417 0.957 4.845 -0.894 -0.307 -1.522 0.362 0.137
-2.622 1.773 -0.894 3.291 -0.490 0.362 -0.911 0.193
-0.395 0.261 -0.307 -0.490 5.631 0.137 0.193 -1.843
0.516 -0.307 -1.522 0.362 0.137 0.508 -0.130 -0.052
0.942 -0.559 0.362 -0.911 0.193 -0.130 0.288 -0.071
0.142 -0.083 0.137 0.193 -1.843 -0.052 -0.071 0.629
total augmentation occupancy for first ion, spin component: 2
0.595 -0.391 -0.005 -0.030 -0.006 -0.014 -0.017 -0.003
-0.391 0.353 0.144 0.278 0.052 -0.007 -0.017 -0.003
-0.005 0.144 0.246 0.245 0.045 -0.052 -0.010 -0.001
-0.030 0.278 0.245 0.556 0.079 -0.011 -0.062 -0.002
-0.006 0.052 0.045 0.079 0.133 -0.001 -0.002 -0.051
-0.014 -0.007 -0.052 -0.011 -0.001 0.016 -0.003 -0.001
-0.017 -0.017 -0.010 -0.062 -0.002 -0.003 0.010 -0.002
-0.003 -0.003 -0.001 -0.002 -0.051 -0.001 -0.002 0.019
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1600.62564 1424.23569 237.41597 165.49889 -347.44767 -300.56686
Hartree 2099.36820 1965.35862 1107.24867 85.58377 -290.90350 -246.71532
E(xc) -214.36466 -214.26131 -215.12937 0.36852 0.06546 0.10769
Local -4254.02049 -3945.81667 -1930.54940 -241.04396 638.71790 545.42238
n-local -86.49129 -90.17578 -96.02110 1.05195 -1.15774 -3.41737
augment 13.35576 14.25010 16.08021 -0.33703 0.02377 0.86032
Kinetic 837.36239 842.82262 876.69804 -11.23433 0.80797 3.97667
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2203037 -2.6425879 -3.3128284 -0.1121893 0.1061813 -0.3324897
in kB -0.4299581 -0.3528245 -0.4423115 -0.0149789 0.0141768 -0.0443923
external PRESSURE = -0.4083647 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.520E+02 -.546E+02 -.118E+03 0.519E+02 0.550E+02 0.119E+03 0.398E-01 -.394E+00 -.134E+01 0.271E-02 -.366E-02 0.301E-02
0.493E+02 0.115E+03 0.113E+02 -.492E+02 -.118E+03 -.997E+01 -.134E+00 0.281E+01 -.139E+01 -.115E-02 -.243E-03 -.272E-02
-.309E+02 -.788E+02 -.273E+02 0.315E+02 0.803E+02 0.275E+02 -.580E+00 -.155E+01 -.129E+00 -.109E-02 0.183E-02 -.336E-02
0.152E+03 0.109E+03 -.928E+02 -.158E+03 -.111E+03 0.949E+02 0.602E+01 0.150E+01 -.212E+01 0.490E-03 -.708E-02 0.323E-02
-.179E+03 -.106E+03 0.314E+02 0.184E+03 0.111E+03 -.321E+02 -.541E+01 -.450E+01 0.729E+00 0.236E-02 0.661E-03 0.125E-02
0.126E+03 -.171E+03 -.173E+02 -.130E+03 0.177E+03 0.187E+02 0.394E+01 -.569E+01 -.138E+01 0.606E-02 -.494E-02 -.398E-03
0.353E+02 0.244E+02 0.385E+02 -.387E+02 -.265E+02 -.426E+02 0.347E+01 0.205E+01 0.414E+01 0.174E-03 -.809E-05 -.218E-03
0.519E+01 -.523E+02 0.261E+02 -.579E+01 0.570E+02 -.290E+02 0.601E+00 -.465E+01 0.285E+01 -.191E-04 -.208E-03 -.332E-03
-.296E+02 -.892E+01 -.471E+02 0.327E+02 0.922E+01 0.517E+02 -.309E+01 -.282E+00 -.464E+01 0.195E-03 0.130E-03 -.115E-03
0.178E+02 0.701E+02 -.413E+02 -.179E+02 -.752E+02 0.440E+02 0.169E+00 0.502E+01 -.273E+01 0.951E-04 0.105E-03 -.273E-03
0.355E+02 -.243E+02 -.645E+02 -.368E+02 0.282E+02 0.683E+02 0.120E+01 -.395E+01 -.374E+01 0.394E-03 -.143E-02 0.524E-03
0.670E+02 0.232E+02 0.347E+02 -.710E+02 -.231E+02 -.388E+02 0.391E+01 -.501E-01 0.407E+01 0.192E-03 -.153E-02 0.684E-03
-.791E+02 0.196E+02 0.174E+01 0.841E+02 -.222E+02 -.154E+01 -.493E+01 0.274E+01 -.224E+00 0.368E-03 -.118E-03 0.206E-03
-.216E+02 -.441E+02 0.619E+02 0.213E+02 0.468E+02 -.667E+02 0.326E+00 -.279E+01 0.485E+01 0.645E-03 -.159E-03 0.228E-03
-.272E+02 -.569E+02 -.445E+02 0.270E+02 0.606E+02 0.487E+02 0.147E+00 -.370E+01 -.419E+01 0.422E-03 -.255E-03 0.291E-03
0.793E+02 -.775E+01 0.400E+01 -.847E+02 0.654E+01 -.432E+01 0.542E+01 0.128E+01 0.361E+00 -.556E-03 -.127E-02 -.418E-04
0.557E+01 -.470E+02 -.629E+02 -.452E+01 0.488E+02 0.680E+02 -.114E+01 -.181E+01 -.515E+01 0.127E-02 -.641E-03 0.119E-02
0.428E+01 -.687E+02 0.415E+02 -.321E+01 0.728E+02 -.451E+02 -.112E+01 -.410E+01 0.365E+01 0.111E-02 -.319E-03 -.498E-03
-.108E+03 0.224E+03 -.144E+02 0.134E+03 -.250E+03 0.395E+01 -.260E+02 0.258E+02 0.105E+02 0.322E-02 -.471E-02 0.101E-01
-.121E+03 0.102E+03 0.972E+02 0.120E+03 -.131E+03 -.114E+03 0.879E+00 0.285E+02 0.164E+02 0.132E-02 -.267E-02 0.861E-03
0.833E+02 -.220E+02 0.137E+03 -.866E+02 0.323E+01 -.161E+03 0.352E+01 0.185E+02 0.244E+02 0.734E-02 0.853E-02 -.483E-02
-----------------------------------------------------------------------------------------------
0.127E+02 -.547E+02 -.449E+02 -.711E-13 -.284E-13 -.284E-13 -.128E+02 0.547E+02 0.449E+02 0.255E-01 -.180E-01 0.883E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.38383 9.59021 10.68680 -0.066248 -0.019580 -0.098232
23.59663 9.90322 9.27379 -0.066502 -0.016991 -0.044756
24.16828 11.02237 9.63910 0.009817 -0.063108 0.141689
4.66129 7.78783 11.45167 0.088254 0.020832 -0.026604
8.78504 10.50787 9.67976 0.031308 0.001524 0.003678
4.34579 11.46926 10.25063 -0.033761 0.094583 0.043882
22.94312 9.53247 8.48631 0.046281 0.006672 0.007874
24.05212 11.95604 9.07119 -0.001213 0.052867 -0.049582
24.77950 11.08665 10.54822 0.012326 0.020728 -0.060206
4.63499 6.82382 11.97239 0.121626 -0.118501 -0.016919
4.43264 8.57881 12.18403 -0.178241 -0.017189 0.068844
3.89756 7.79726 10.65949 -0.015649 0.005157 -0.006419
9.74803 9.97498 9.72372 -0.016079 0.068883 -0.024515
8.71684 11.05640 8.72575 -0.004715 -0.041568 0.017266
8.74280 11.23347 10.50828 0.022489 0.022532 0.020903
3.27333 11.21372 10.18233 0.101942 0.075625 0.040864
4.57502 11.82146 11.27087 -0.082563 0.057157 -0.020998
4.56783 12.27675 9.53359 -0.048691 0.021818 0.037586
5.97212 7.99130 10.88924 -0.072847 0.166539 0.060746
7.74264 9.54193 9.76408 -0.033780 -0.138378 -0.013845
5.10604 10.32025 9.91975 0.186246 -0.199604 -0.081257
-----------------------------------------------------------------------------------
total drift: -0.001546 0.005206 0.017777
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.2402596183 eV
energy without entropy= -112.2460575238 energy(sigma->0) = -112.24219225
d Force = 0.2422618E-02[ 0.365E-03, 0.448E-02] d Energy = 0.2399676E-02 0.229E-04
d Force = 0.1843584E+01[ 0.185E+01, 0.183E+01] d Ewald = 0.1843572E+01 0.111E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.3214904E-02 (-0.8430930E-01)
number of electron 53.9999944 magnetization 1.9999993
augmentation part 2.4486110 magnetization 0.0653947
free energy = -0.112243465491E+03 energy without entropy= -0.112249263397E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 2) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.1603455E-02 (-0.2172103E-02)
number of electron 53.9999944 magnetization 1.9999993
augmentation part 2.4478481 magnetization 0.0653532
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8687
0.8687
free energy = -0.112245068946E+03 energy without entropy= -0.112250866851E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 3) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.8160836E-04 (-0.6986457E-04)
number of electron 53.9999944 magnetization 1.9999993
augmentation part 2.4479131 magnetization 0.0653291
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0755
0.9292 1.2219
free energy = -0.112245150554E+03 energy without entropy= -0.112250948460E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 4) ---------------------------------------
eigenvalue-minimisations : 268
total energy-change (2. order) :-0.1735966E-04 (-0.2147998E-04)
number of electron 53.9999944 magnetization 1.9999993
augmentation part 2.4481739 magnetization 0.0652993
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2620
2.1513 0.9467 0.6881
free energy = -0.112245167914E+03 energy without entropy= -0.112250965819E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 5) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.6357746E-04 (-0.8571354E-05)
number of electron 53.9999944 magnetization 1.9999993
augmentation part 2.4480877 magnetization 0.0652932
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1463
2.3287 0.7981 0.7981 0.6602
free energy = -0.112245231492E+03 energy without entropy= -0.112251029397E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 6) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1343494E-04 (-0.1051613E-05)
number of electron 53.9999944 magnetization 1.9999993
augmentation part 2.4480707 magnetization 0.0652902
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1913
2.4116 1.0879 1.0879 0.7393 0.6298
free energy = -0.112245244926E+03 energy without entropy= -0.112251042832E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 7) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1900852E-04 (-0.1182201E-05)
number of electron 53.9999944 magnetization 1.9999993
augmentation part 2.4480858 magnetization 0.0652923
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1310
2.3918 1.1691 1.1691 0.7235 0.7235 0.6092
free energy = -0.112245263935E+03 energy without entropy= -0.112251061840E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 8) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1011169E-04 (-0.1631809E-06)
number of electron 53.9999944 magnetization 1.9999993
augmentation part 2.4480779 magnetization 0.0652946
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2179
2.3880 1.7252 1.0231 1.0231 1.0838 0.6622 0.6201
free energy = -0.112245274047E+03 energy without entropy= -0.112251071952E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 9) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.1534631E-04 (-0.1479968E-06)
number of electron 53.9999944 magnetization 1.9999993
augmentation part 2.4480655 magnetization 0.0652949
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2015
2.5475 1.6653 1.2392 1.0451 1.0451 0.7640 0.6911 0.6145
free energy = -0.112245289393E+03 energy without entropy= -0.112251087298E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 10) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.7344136E-05 (-0.3105683E-07)
number of electron 53.9999944 magnetization 1.9999993
augmentation part 2.4480655 magnetization 0.0652949
free energy = -0.112245296737E+03 energy without entropy= -0.112251094643E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.0504 2 -59.0181 3 -58.9053 4 -59.5713 5 -59.7162
6 -59.7736 7 -42.8419 8 -42.3567 9 -42.3196 10 -41.8985
11 -41.9720 12 -41.7974 13 -41.9157 14 -41.9267 15 -42.0387
16 -41.9743 17 -42.0632 18 -41.9633 19 -80.4021 20 -80.5512
21 -80.5621
E-fermi : -4.4589 XC(G=0): -0.2852 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.6326 1.00000
2 -25.0730 1.00000
3 -24.9192 1.00000
4 -18.9663 1.00000
5 -17.3152 1.00000
6 -16.8198 1.00000
7 -16.5440 1.00000
8 -14.1483 1.00000
9 -13.2326 1.00000
10 -12.0036 1.00000
11 -11.6958 1.00000
12 -11.2836 1.00000
13 -11.1735 1.00000
14 -10.9351 1.00000
15 -10.8411 1.00000
16 -10.7440 1.00000
17 -10.5674 1.00000
18 -10.4653 1.00000
19 -10.3810 1.00000
20 -8.3704 1.00000
21 -7.6490 1.00000
22 -7.4376 1.00000
23 -7.2166 1.00000
24 -7.0322 1.00000
25 -6.9165 1.00000
26 -6.4367 1.00000
27 -5.4406 1.00000
28 -4.6273 1.00000
29 -1.1059 -0.00000
30 -0.5649 -0.00000
31 -0.3765 -0.00000
32 -0.2999 -0.00000
33 -0.0974 -0.00000
34 0.0085 -0.00000
35 0.0828 -0.00000
36 0.1586 -0.00000
37 0.2021 -0.00000
38 0.2506 -0.00000
39 0.2832 -0.00000
40 0.3251 -0.00000
41 0.3502 -0.00000
42 0.3675 -0.00000
43 0.4095 -0.00000
44 0.4762 -0.00000
45 0.4926 -0.00000
46 0.5216 -0.00000
47 0.5730 -0.00000
48 0.5814 -0.00000
49 0.6025 -0.00000
50 0.6339 -0.00000
51 0.6613 -0.00000
52 0.6764 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5195 1.00000
2 -24.9609 1.00000
3 -24.8120 1.00000
4 -18.5677 1.00000
5 -17.2806 1.00000
6 -16.7902 1.00000
7 -16.5184 1.00000
8 -13.6695 1.00000
9 -13.1077 1.00000
10 -11.9327 1.00000
11 -11.6260 1.00000
12 -11.0673 1.00000
13 -10.9685 1.00000
14 -10.9051 1.00000
15 -10.8116 1.00000
16 -10.7166 1.00000
17 -10.5454 1.00000
18 -10.3551 1.00000
19 -10.1494 1.00000
20 -8.0610 1.00000
21 -7.5809 1.00000
22 -7.2815 1.00000
23 -7.1499 1.00000
24 -6.8301 1.00000
25 -6.8019 1.00000
26 -6.3811 1.00000
27 -2.9338 -0.00000
28 -2.9233 -0.00000
29 -0.8222 -0.00000
30 -0.4749 -0.00000
31 -0.2781 -0.00000
32 -0.1886 -0.00000
33 -0.0327 -0.00000
34 0.1104 -0.00000
35 0.1626 -0.00000
36 0.1896 -0.00000
37 0.2721 -0.00000
38 0.3088 -0.00000
39 0.3457 -0.00000
40 0.3536 -0.00000
41 0.3985 -0.00000
42 0.4400 -0.00000
43 0.4516 -0.00000
44 0.4979 -0.00000
45 0.5095 -0.00000
46 0.5718 -0.00000
47 0.6004 -0.00000
48 0.6128 -0.00000
49 0.6549 -0.00000
50 0.6847 -0.00000
51 0.6973 -0.00000
52 0.7114 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.691 27.480 0.001 0.001 0.001 0.002 0.002 0.002
27.480 38.355 0.002 0.002 0.002 0.003 0.003 0.003
0.001 0.002 4.367 0.003 0.000 8.147 0.005 0.001
0.001 0.002 0.003 4.370 0.000 0.005 8.153 0.001
0.001 0.002 0.000 0.000 4.366 0.001 0.001 8.145
0.002 0.003 8.147 0.005 0.001 15.209 0.009 0.001
0.002 0.003 0.005 8.153 0.001 0.009 15.220 0.001
0.002 0.003 0.001 0.001 8.145 0.001 0.001 15.206
pseudopotential strength for first ion, spin component: 2
19.621 27.383 -0.010 -0.020 -0.003 -0.019 -0.037 -0.005
27.383 38.221 -0.014 -0.027 -0.004 -0.027 -0.051 -0.007
-0.010 -0.014 4.339 -0.004 -0.001 8.096 -0.008 -0.003
-0.020 -0.027 -0.004 4.334 -0.002 -0.008 8.085 -0.004
-0.003 -0.004 -0.001 -0.002 4.343 -0.003 -0.004 8.102
-0.019 -0.027 8.096 -0.008 -0.003 15.114 -0.015 -0.005
-0.037 -0.051 -0.008 8.085 -0.004 -0.015 15.095 -0.007
-0.005 -0.007 -0.003 -0.004 8.102 -0.005 -0.007 15.125
total augmentation occupancy for first ion, spin component: 1
10.208 -5.325 -1.441 -2.633 -0.426 0.525 0.948 0.155
-5.325 3.100 0.973 1.778 0.280 -0.313 -0.562 -0.090
-1.441 0.973 4.890 -0.915 -0.311 -1.539 0.369 0.138
-2.633 1.778 -0.915 3.319 -0.483 0.370 -0.922 0.190
-0.426 0.280 -0.311 -0.483 5.657 0.138 0.190 -1.852
0.525 -0.313 -1.539 0.370 0.138 0.515 -0.133 -0.053
0.948 -0.562 0.369 -0.922 0.190 -0.133 0.291 -0.070
0.155 -0.090 0.138 0.190 -1.852 -0.053 -0.070 0.632
total augmentation occupancy for first ion, spin component: 2
0.596 -0.391 -0.005 -0.029 -0.007 -0.014 -0.017 -0.003
-0.391 0.353 0.143 0.277 0.053 -0.007 -0.017 -0.003
-0.005 0.143 0.247 0.245 0.046 -0.053 -0.010 -0.001
-0.029 0.277 0.245 0.556 0.080 -0.011 -0.062 -0.002
-0.007 0.053 0.046 0.080 0.133 -0.001 -0.002 -0.051
-0.014 -0.007 -0.053 -0.011 -0.001 0.016 -0.003 -0.001
-0.017 -0.017 -0.010 -0.062 -0.002 -0.003 0.011 -0.002
-0.003 -0.003 -0.001 -0.002 -0.051 -0.001 -0.002 0.019
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1600.35355 1421.41377 239.99256 166.36959 -348.58957 -300.54895
Hartree 2099.13300 1963.98645 1108.54534 86.07575 -291.61299 -247.03502
E(xc) -214.35776 -214.26031 -215.11475 0.37017 0.06771 0.10749
Local -4253.51471 -3941.94714 -1934.21434 -242.33185 640.57290 545.80277
n-local -86.41175 -90.06753 -95.97495 1.05664 -1.17265 -3.41225
augment 13.35971 14.25624 16.07371 -0.34334 0.02427 0.85840
Kinetic 837.30660 842.84495 876.46203 -11.32700 0.71368 3.98089
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1872200 -2.8294215 -3.2862495 -0.1300431 0.0033399 -0.2466588
in kB -0.4255410 -0.3777696 -0.4387629 -0.0173627 0.0004459 -0.0329326
external PRESSURE = -0.4140245 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.523E+02 -.549E+02 -.119E+03 0.522E+02 0.553E+02 0.120E+03 0.166E+00 -.348E+00 -.122E+01 -.144E-03 -.311E-03 0.895E-04
0.494E+02 0.115E+03 0.112E+02 -.493E+02 -.117E+03 -.979E+01 -.814E-01 0.282E+01 -.134E+01 0.925E-03 -.513E-03 -.615E-03
-.307E+02 -.786E+02 -.275E+02 0.313E+02 0.801E+02 0.278E+02 -.623E+00 -.156E+01 -.204E+00 0.919E-03 -.599E-03 -.567E-03
0.152E+03 0.109E+03 -.928E+02 -.158E+03 -.111E+03 0.949E+02 0.601E+01 0.152E+01 -.212E+01 -.565E-03 -.104E-02 -.745E-04
-.178E+03 -.106E+03 0.312E+02 0.183E+03 0.110E+03 -.319E+02 -.542E+01 -.452E+01 0.714E+00 0.859E-03 0.107E-04 -.336E-04
0.126E+03 -.170E+03 -.176E+02 -.130E+03 0.176E+03 0.190E+02 0.395E+01 -.571E+01 -.143E+01 -.918E-03 0.273E-03 0.209E-03
0.352E+02 0.246E+02 0.387E+02 -.387E+02 -.267E+02 -.430E+02 0.348E+01 0.208E+01 0.420E+01 0.210E-03 -.134E-03 -.141E-03
0.511E+01 -.522E+02 0.262E+02 -.569E+01 0.568E+02 -.291E+02 0.592E+00 -.462E+01 0.286E+01 0.207E-03 -.134E-03 -.123E-03
-.298E+02 -.886E+01 -.470E+02 0.330E+02 0.916E+01 0.516E+02 -.313E+01 -.279E+00 -.464E+01 0.208E-03 -.129E-03 -.146E-03
0.176E+02 0.702E+02 -.411E+02 -.176E+02 -.754E+02 0.437E+02 0.144E+00 0.503E+01 -.270E+01 -.264E-04 -.257E-03 -.778E-04
0.357E+02 -.241E+02 -.644E+02 -.371E+02 0.279E+02 0.682E+02 0.123E+01 -.391E+01 -.374E+01 -.176E-03 -.145E-03 0.140E-04
0.669E+02 0.233E+02 0.346E+02 -.708E+02 -.233E+02 -.387E+02 0.390E+01 -.309E-01 0.405E+01 -.141E-03 -.226E-03 -.273E-04
-.791E+02 0.196E+02 0.180E+01 0.841E+02 -.223E+02 -.160E+01 -.494E+01 0.275E+01 -.216E+00 0.283E-03 -.686E-05 -.331E-04
-.216E+02 -.440E+02 0.619E+02 0.212E+02 0.467E+02 -.667E+02 0.329E+00 -.278E+01 0.487E+01 0.263E-03 0.107E-03 -.743E-04
-.271E+02 -.568E+02 -.446E+02 0.269E+02 0.605E+02 0.488E+02 0.163E+00 -.369E+01 -.420E+01 0.223E-03 0.124E-03 0.284E-04
0.793E+02 -.756E+01 0.408E+01 -.846E+02 0.632E+01 -.440E+01 0.542E+01 0.131E+01 0.374E+00 -.195E-03 0.699E-04 0.384E-04
0.555E+01 -.468E+02 -.629E+02 -.449E+01 0.487E+02 0.680E+02 -.114E+01 -.180E+01 -.516E+01 -.215E-03 0.118E-03 0.172E-04
0.438E+01 -.686E+02 0.416E+02 -.331E+01 0.727E+02 -.452E+02 -.112E+01 -.409E+01 0.367E+01 -.211E-03 0.126E-03 0.747E-04
-.108E+03 0.223E+03 -.157E+02 0.134E+03 -.249E+03 0.531E+01 -.261E+02 0.256E+02 0.104E+02 -.429E-03 -.250E-02 -.141E-03
-.122E+03 0.103E+03 0.977E+02 0.121E+03 -.131E+03 -.114E+03 0.754E+00 0.285E+02 0.165E+02 0.106E-02 -.432E-03 0.189E-03
0.839E+02 -.234E+02 0.138E+03 -.874E+02 0.519E+01 -.162E+03 0.354E+01 0.182E+02 0.245E+02 -.199E-02 0.331E-03 0.735E-03
-----------------------------------------------------------------------------------------------
0.128E+02 -.544E+02 -.452E+02 -.568E-13 0.284E-13 -.853E-13 -.128E+02 0.544E+02 0.452E+02 0.141E-03 -.527E-02 -.659E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.38366 9.59151 10.68619 -0.011403 0.033632 -0.071433
23.59290 9.90404 9.27333 0.063396 0.086167 0.080977
24.16708 11.02263 9.64163 -0.057980 -0.098675 0.022656
4.66123 7.78746 11.45258 0.016158 0.014617 -0.001995
8.78579 10.50899 9.67949 -0.064947 -0.076824 0.011530
4.34625 11.47252 10.25161 0.041813 -0.042140 -0.020111
22.94597 9.53158 8.48617 -0.033534 -0.022668 -0.074209
24.05220 11.95652 9.07032 0.006088 0.012724 -0.013521
24.78139 11.08593 10.54699 0.022355 0.021208 -0.019124
4.63935 6.82062 11.96944 0.113879 -0.097789 -0.014942
4.42611 8.57562 12.18815 -0.162928 -0.048578 0.038368
3.89607 7.79362 10.65971 0.018695 0.013883 0.016608
9.74760 9.97558 9.72220 0.001731 0.059558 -0.013160
8.71722 11.05586 8.72519 -0.012821 -0.028380 0.012219
8.74081 11.23283 10.50926 0.027236 0.022377 0.013654
3.27505 11.21323 10.18136 0.102567 0.072458 0.049482
4.57640 11.82168 11.27240 -0.079276 0.058167 -0.027389
4.56721 12.27808 9.53257 -0.044922 0.032293 0.050917
5.97014 7.99715 10.89390 -0.052160 0.089538 0.051046
7.74124 9.53924 9.76274 0.072249 -0.069200 -0.026028
5.11175 10.32137 9.91575 0.033805 -0.032368 -0.065543
-----------------------------------------------------------------------------------
total drift: -0.000989 0.001383 0.019685
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.2452967371 eV
energy without entropy= -112.2510946425 energy(sigma->0) = -112.24722937
d Force = 0.4994466E-02[ 0.324E-02, 0.674E-02] d Energy = 0.5037119E-02-0.427E-04
d Force = 0.5174884E+00[ 0.526E+00, 0.509E+00] d Ewald = 0.5174684E+00 0.201E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.005037 1 .order -0.004994 -0.006745 -0.003244
(g-gl).g = 0.144E-01 g.g = 0.157E-01 gl.gl = 0.324E-01
g(Force) = 0.157E-01 g(Stress)= 0.000E+00 ortho = 0.125E-02
gamma = 0.44557
trial = 0.41515
opt step = 0.75478 (harmonic = 0.79992) maximal distance =0.01063318
next E = -112.246647 (d E = -0.00639)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.3085511E-03 (-0.5638356E-01)
number of electron 53.9999942 magnetization 1.9999993
augmentation part 2.4478254 magnetization 0.0653206
free energy = -0.112245597944E+03 energy without entropy= -0.112251395849E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1064206E-02 (-0.1449845E-02)
number of electron 53.9999942 magnetization 1.9999994
augmentation part 2.4471933 magnetization 0.0652853
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8679
0.8679
free energy = -0.112246662150E+03 energy without entropy= -0.112252460056E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 3) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.4715899E-04 (-0.4682581E-04)
number of electron 53.9999942 magnetization 1.9999994
augmentation part 2.4472471 magnetization 0.0652655
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0783
0.9282 1.2285
free energy = -0.112246709309E+03 energy without entropy= -0.112252507215E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 4) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) :-0.4683453E-05 (-0.1441870E-04)
number of electron 53.9999942 magnetization 1.9999994
augmentation part 2.4474613 magnetization 0.0652410
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2612
2.1486 0.9473 0.6876
free energy = -0.112246713993E+03 energy without entropy= -0.112252511898E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 5) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.3848498E-04 (-0.5745173E-05)
number of electron 53.9999942 magnetization 1.9999994
augmentation part 2.4473894 magnetization 0.0652355
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1457
2.3258 0.7992 0.7992 0.6589
free energy = -0.112246752478E+03 energy without entropy= -0.112252550383E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 6) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.9239557E-05 (-0.7091332E-06)
number of electron 53.9999942 magnetization 1.9999994
augmentation part 2.4473894 magnetization 0.0652355
free energy = -0.112246761717E+03 energy without entropy= -0.112252559623E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.0320 2 -59.0175 3 -58.9095 4 -59.5751 5 -59.7151
6 -59.7816 7 -42.8697 8 -42.3426 9 -42.3313 10 -41.8895
11 -41.9587 12 -41.7864 13 -41.9245 14 -41.9335 15 -42.0438
16 -41.9861 17 -42.0783 18 -41.9758 19 -80.4079 20 -80.5342
21 -80.5520
E-fermi : -4.4465 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 -25.6205 1.00000
2 -25.0397 1.00000
3 -24.9211 1.00000
4 -18.9608 1.00000
5 -17.3170 1.00000
6 -16.8249 1.00000
7 -16.5427 1.00000
8 -14.1622 1.00000
9 -13.2195 1.00000
10 -11.9836 1.00000
11 -11.6965 1.00000
12 -11.2763 1.00000
13 -11.1695 1.00000
14 -10.9292 1.00000
15 -10.8359 1.00000
16 -10.7352 1.00000
17 -10.5655 1.00000
18 -10.4786 1.00000
19 -10.3812 1.00000
20 -8.3777 1.00000
21 -7.6508 1.00000
22 -7.4461 1.00000
23 -7.2129 1.00000
24 -7.0281 1.00000
25 -6.9216 1.00000
26 -6.4336 1.00000
27 -5.4357 1.00000
28 -4.6149 1.00000
29 -1.1133 -0.00000
30 -0.5686 -0.00000
31 -0.3742 -0.00000
32 -0.2941 -0.00000
33 -0.1006 -0.00000
34 0.0086 -0.00000
35 0.0885 -0.00000
36 0.1592 -0.00000
37 0.2037 -0.00000
38 0.2527 -0.00000
39 0.2872 -0.00000
40 0.3282 -0.00000
41 0.3518 -0.00000
42 0.3694 -0.00000
43 0.4071 -0.00000
44 0.4776 -0.00000
45 0.4941 -0.00000
46 0.5284 -0.00000
47 0.5672 -0.00000
48 0.5769 -0.00000
49 0.6011 -0.00000
50 0.6372 -0.00000
51 0.6737 -0.00000
52 0.6771 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5080 1.00000
2 -24.9281 1.00000
3 -24.8135 1.00000
4 -18.5612 1.00000
5 -17.2828 1.00000
6 -16.7958 1.00000
7 -16.5171 1.00000
8 -13.6834 1.00000
9 -13.0948 1.00000
10 -11.9131 1.00000
11 -11.6268 1.00000
12 -11.0638 1.00000
13 -10.9618 1.00000
14 -10.8996 1.00000
15 -10.8061 1.00000
16 -10.7090 1.00000
17 -10.5433 1.00000
18 -10.3556 1.00000
19 -10.1635 1.00000
20 -8.0683 1.00000
21 -7.5834 1.00000
22 -7.2901 1.00000
23 -7.1463 1.00000
24 -6.8261 1.00000
25 -6.8065 1.00000
26 -6.3783 1.00000
27 -2.9189 -0.00000
28 -2.9182 -0.00000
29 -0.8300 -0.00000
30 -0.4802 -0.00000
31 -0.2773 -0.00000
32 -0.1882 -0.00000
33 -0.0324 -0.00000
34 0.1085 -0.00000
35 0.1623 -0.00000
36 0.1904 -0.00000
37 0.2760 -0.00000
38 0.3087 -0.00000
39 0.3462 -0.00000
40 0.3518 -0.00000
41 0.4009 -0.00000
42 0.4465 -0.00000
43 0.4526 -0.00000
44 0.4989 -0.00000
45 0.5096 -0.00000
46 0.5749 -0.00000
47 0.5976 -0.00000
48 0.6100 -0.00000
49 0.6557 -0.00000
50 0.6831 -0.00000
51 0.6989 -0.00000
52 0.7155 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.690 27.478 0.001 0.002 0.001 0.002 0.002 0.002
27.478 38.352 0.002 0.002 0.002 0.003 0.003 0.003
0.001 0.002 4.367 0.003 0.000 8.147 0.005 0.001
0.002 0.002 0.003 4.370 0.000 0.005 8.153 0.001
0.001 0.002 0.000 0.000 4.366 0.001 0.001 8.145
0.002 0.003 8.147 0.005 0.001 15.209 0.009 0.001
0.002 0.003 0.005 8.153 0.001 0.009 15.220 0.001
0.002 0.003 0.001 0.001 8.145 0.001 0.001 15.206
pseudopotential strength for first ion, spin component: 2
19.620 27.381 -0.010 -0.020 -0.003 -0.020 -0.037 -0.005
27.381 38.218 -0.014 -0.027 -0.004 -0.027 -0.051 -0.007
-0.010 -0.014 4.339 -0.004 -0.001 8.096 -0.008 -0.003
-0.020 -0.027 -0.004 4.334 -0.002 -0.008 8.086 -0.004
-0.003 -0.004 -0.001 -0.002 4.343 -0.003 -0.004 8.102
-0.020 -0.027 8.096 -0.008 -0.003 15.114 -0.015 -0.005
-0.037 -0.051 -0.008 8.086 -0.004 -0.015 15.096 -0.007
-0.005 -0.007 -0.003 -0.004 8.102 -0.005 -0.007 15.126
total augmentation occupancy for first ion, spin component: 1
10.273 -5.363 -1.460 -2.642 -0.451 0.532 0.952 0.164
-5.363 3.120 0.985 1.782 0.294 -0.318 -0.565 -0.095
-1.460 0.985 4.926 -0.931 -0.314 -1.553 0.376 0.140
-2.642 1.782 -0.931 3.342 -0.477 0.376 -0.930 0.188
-0.451 0.294 -0.314 -0.477 5.677 0.139 0.188 -1.859
0.532 -0.318 -1.553 0.376 0.139 0.520 -0.136 -0.053
0.952 -0.565 0.376 -0.930 0.188 -0.136 0.295 -0.069
0.164 -0.095 0.140 0.188 -1.859 -0.053 -0.069 0.635
total augmentation occupancy for first ion, spin component: 2
0.596 -0.391 -0.005 -0.028 -0.007 -0.014 -0.018 -0.003
-0.391 0.352 0.143 0.276 0.053 -0.007 -0.017 -0.003
-0.005 0.143 0.248 0.246 0.046 -0.053 -0.010 -0.001
-0.028 0.276 0.246 0.556 0.081 -0.011 -0.062 -0.002
-0.007 0.053 0.046 0.081 0.134 -0.001 -0.002 -0.051
-0.014 -0.007 -0.053 -0.011 -0.001 0.016 -0.003 -0.001
-0.018 -0.017 -0.010 -0.062 -0.002 -0.003 0.011 -0.002
-0.003 -0.003 -0.001 -0.002 -0.051 -0.001 -0.002 0.019
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1600.10453 1419.11234 242.10682 167.08366 -349.52729 -300.53370
Hartree 2098.93278 1962.86689 1109.61157 86.47021 -292.18681 -247.29619
E(xc) -214.35153 -214.25893 -215.10216 0.37153 0.06948 0.10731
Local -4253.06641 -3938.78683 -1937.22240 -243.37892 642.08530 546.11345
n-local -86.34705 -89.98091 -95.93838 1.05778 -1.18175 -3.40533
augment 13.36314 14.26091 16.06864 -0.34861 0.02465 0.85686
Kinetic 837.26456 842.86848 876.27382 -11.40324 0.63526 3.98628
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1558239 -2.9739064 -3.2579439 -0.1476033 -0.0811678 -0.1713279
in kB -0.4213491 -0.3970604 -0.4349837 -0.0197072 -0.0108371 -0.0228748
external PRESSURE = -0.4177977 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.526E+02 -.552E+02 -.119E+03 0.524E+02 0.556E+02 0.120E+03 0.268E+00 -.314E+00 -.112E+01 -.411E-03 0.129E-02 -.153E-02
0.496E+02 0.114E+03 0.111E+02 -.493E+02 -.117E+03 -.964E+01 -.385E-01 0.284E+01 -.131E+01 -.128E-02 -.203E-02 -.169E-02
-.305E+02 -.784E+02 -.278E+02 0.310E+02 0.799E+02 0.280E+02 -.658E+00 -.157E+01 -.267E+00 0.121E-02 0.415E-03 0.129E-02
0.153E+03 0.110E+03 -.927E+02 -.159E+03 -.111E+03 0.948E+02 0.600E+01 0.154E+01 -.212E+01 -.246E-02 -.301E-02 0.918E-03
-.177E+03 -.105E+03 0.310E+02 0.183E+03 0.110E+03 -.316E+02 -.542E+01 -.453E+01 0.700E+00 0.132E-02 0.634E-03 -.125E-02
0.125E+03 -.170E+03 -.178E+02 -.129E+03 0.175E+03 0.192E+02 0.396E+01 -.573E+01 -.146E+01 -.227E-02 0.441E-02 -.157E-03
0.351E+02 0.248E+02 0.389E+02 -.387E+02 -.269E+02 -.433E+02 0.349E+01 0.211E+01 0.424E+01 0.920E-04 -.208E-03 -.191E-03
0.504E+01 -.521E+02 0.262E+02 -.561E+01 0.567E+02 -.291E+02 0.584E+00 -.459E+01 0.286E+01 0.240E-03 0.118E-03 -.871E-04
-.300E+02 -.881E+01 -.469E+02 0.332E+02 0.911E+01 0.516E+02 -.316E+01 -.277E+00 -.465E+01 0.347E-03 -.205E-04 0.117E-03
0.174E+02 0.704E+02 -.409E+02 -.174E+02 -.755E+02 0.435E+02 0.124E+00 0.503E+01 -.268E+01 -.228E-03 -.722E-03 0.214E-04
0.360E+02 -.239E+02 -.643E+02 -.374E+02 0.277E+02 0.681E+02 0.125E+01 -.388E+01 -.373E+01 -.384E-03 0.409E-03 0.460E-03
0.669E+02 0.234E+02 0.346E+02 -.707E+02 -.234E+02 -.386E+02 0.389E+01 -.151E-01 0.403E+01 -.750E-03 -.409E-03 -.463E-03
-.791E+02 0.196E+02 0.185E+01 0.841E+02 -.223E+02 -.164E+01 -.495E+01 0.276E+01 -.210E+00 0.627E-03 0.158E-03 -.231E-03
-.216E+02 -.439E+02 0.619E+02 0.212E+02 0.467E+02 -.668E+02 0.331E+00 -.278E+01 0.488E+01 0.473E-03 0.360E-03 -.264E-03
-.270E+02 -.567E+02 -.446E+02 0.268E+02 0.604E+02 0.488E+02 0.177E+00 -.369E+01 -.421E+01 0.430E-03 0.562E-03 -.411E-04
0.792E+02 -.740E+01 0.414E+01 -.845E+02 0.614E+01 -.446E+01 0.542E+01 0.132E+01 0.385E+00 -.120E-02 0.758E-03 0.706E-05
0.553E+01 -.467E+02 -.629E+02 -.446E+01 0.485E+02 0.681E+02 -.115E+01 -.179E+01 -.517E+01 -.575E-03 0.988E-03 0.417E-03
0.445E+01 -.685E+02 0.416E+02 -.338E+01 0.727E+02 -.452E+02 -.111E+01 -.409E+01 0.369E+01 -.508E-03 0.952E-03 -.170E-03
-.108E+03 0.223E+03 -.167E+02 0.134E+03 -.248E+03 0.644E+01 -.261E+02 0.255E+02 0.103E+02 -.637E-03 0.932E-02 0.634E-02
-.123E+03 0.103E+03 0.981E+02 0.122E+03 -.131E+03 -.115E+03 0.653E+00 0.284E+02 0.166E+02 -.704E-02 -.671E-02 -.162E-02
0.843E+02 -.246E+02 0.139E+03 -.880E+02 0.678E+01 -.163E+03 0.355E+01 0.179E+02 0.247E+02 0.155E-01 -.144E-02 -.605E-02
-----------------------------------------------------------------------------------------------
0.129E+02 -.542E+02 -.454E+02 -.142E-13 -.817E-13 -.568E-13 -.129E+02 0.542E+02 0.454E+02 0.247E-02 0.583E-02 -.416E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.38353 9.59258 10.68569 0.034386 0.073297 -0.047097
23.58986 9.90471 9.27295 0.170777 0.172222 0.184774
24.16610 11.02284 9.64371 -0.112619 -0.126342 -0.076225
4.66118 7.78716 11.45332 -0.042824 0.008818 0.018764
8.78640 10.50991 9.67926 -0.141752 -0.139036 0.017320
4.34663 11.47520 10.25242 0.100885 -0.148541 -0.071263
22.94831 9.53084 8.48606 -0.098960 -0.047961 -0.142799
24.05226 11.95691 9.06961 0.012130 -0.020044 0.015893
24.78293 11.08534 10.54598 0.030702 0.021169 0.014137
4.64292 6.81800 11.96703 0.107434 -0.080588 -0.013170
4.42077 8.57301 12.19152 -0.149323 -0.074749 0.012539
3.89486 7.79064 10.65989 0.047218 0.021176 0.035318
9.74725 9.97607 9.72096 0.016314 0.051562 -0.003823
8.71752 11.05542 8.72473 -0.019409 -0.017844 0.007930
8.73918 11.23230 10.51007 0.031385 0.021968 0.007690
3.27646 11.21284 10.18057 0.104335 0.070007 0.056637
4.57753 11.82187 11.27365 -0.076808 0.058678 -0.033452
4.56670 12.27917 9.53174 -0.041899 0.040278 0.062233
5.96853 8.00194 10.89770 -0.038204 0.028419 0.045913
7.74010 9.53703 9.76164 0.156801 -0.015355 -0.036968
5.11642 10.32229 9.91248 -0.090569 0.102864 -0.054353
-----------------------------------------------------------------------------------
total drift: -0.002621 0.003433 0.021578
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.2467617174 eV
energy without entropy= -112.2525596228 energy(sigma->0) = -112.24869435
d Force = 0.1501217E-02[ 0.348E-03, 0.265E-02] d Energy = 0.1464980E-02 0.362E-04
d Force = 0.4361312E+00[ 0.442E+00, 0.430E+00] d Ewald = 0.4361203E+00 0.109E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.2846458E-02 (-0.4860077E-01)
number of electron 53.9999942 magnetization 1.9999994
augmentation part 2.4477529 magnetization 0.0651860
free energy = -0.112249598936E+03 energy without entropy= -0.112255396841E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.7514873E-03 (-0.1198626E-02)
number of electron 53.9999942 magnetization 1.9999994
augmentation part 2.4480408 magnetization 0.0651579
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8489
0.8489
free energy = -0.112250350423E+03 energy without entropy= -0.112256148329E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 3) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.3471450E-04 (-0.3579732E-04)
number of electron 53.9999942 magnetization 1.9999994
augmentation part 2.4479619 magnetization 0.0651383
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1358
0.9254 1.3461
free energy = -0.112250385138E+03 energy without entropy= -0.112256183043E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 4) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.2704226E-04 (-0.2388079E-04)
number of electron 53.9999942 magnetization 1.9999994
augmentation part 2.4480153 magnetization 0.0651196
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2507
2.1395 0.9044 0.7081
free energy = -0.112250412180E+03 energy without entropy= -0.112256210085E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 5) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.6340169E-04 (-0.5069645E-05)
number of electron 53.9999942 magnetization 1.9999994
augmentation part 2.4479761 magnetization 0.0651182
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1659
2.2896 0.8391 0.8391 0.6956
free energy = -0.112250475582E+03 energy without entropy= -0.112256273487E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 6) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.2584289E-04 (-0.2147713E-05)
number of electron 53.9999942 magnetization 1.9999994
augmentation part 2.4479628 magnetization 0.0651190
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1713
2.3919 1.0478 1.0478 0.7453 0.6236
free energy = -0.112250501425E+03 energy without entropy= -0.112256299330E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 7) ---------------------------------------
eigenvalue-minimisations : 188
total energy-change (2. order) :-0.2704223E-04 (-0.3411338E-06)
number of electron 53.9999942 magnetization 1.9999994
augmentation part 2.4479696 magnetization 0.0651188
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1409
2.3700 1.1031 1.1031 0.8238 0.8238 0.6215
free energy = -0.112250528467E+03 energy without entropy= -0.112256326372E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 8) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.2557590E-04 (-0.8245336E-07)
number of electron 53.9999942 magnetization 1.9999994
augmentation part 2.4479727 magnetization 0.0651187
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2059
2.4253 1.6516 0.9824 0.9824 1.1035 0.6825 0.6137
free energy = -0.112250554043E+03 energy without entropy= -0.112256351948E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 9) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.2101748E-04 (-0.4247418E-07)
number of electron 53.9999942 magnetization 1.9999994
augmentation part 2.4479757 magnetization 0.0651182
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2025
2.5089 1.6692 1.2680 1.0178 1.0178 0.8540 0.6692 0.6151
free energy = -0.112250575060E+03 energy without entropy= -0.112256372966E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 10) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.1673630E-04 (-0.2613505E-07)
number of electron 53.9999942 magnetization 1.9999994
augmentation part 2.4479776 magnetization 0.0651174
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2368
2.5355 1.9678 1.0188 1.0188 1.3070 1.2303 0.7794 0.6117 0.6622
free energy = -0.112250591796E+03 energy without entropy= -0.112256389702E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 11) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.1850037E-04 (-0.2179963E-07)
number of electron 53.9999942 magnetization 1.9999994
augmentation part 2.4479774 magnetization 0.0651166
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3135
2.7699 2.4964 1.4751 1.4751 1.0001 1.0001 0.8877 0.7646 0.6513 0.6151
free energy = -0.112250610297E+03 energy without entropy= -0.112256408202E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 12) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1145313E-04 (-0.1765697E-07)
number of electron 53.9999942 magnetization 1.9999994
augmentation part 2.4479775 magnetization 0.0651163
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3644
3.3507 2.5324 1.6456 1.6456 1.0083 1.0083 0.9184 0.9184 0.7163 0.6503
0.6146
free energy = -0.112250621750E+03 energy without entropy= -0.112256419655E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 13) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.8009459E-05 (-0.1385996E-07)
number of electron 53.9999942 magnetization 1.9999994
augmentation part 2.4479775 magnetization 0.0651163
free energy = -0.112250629759E+03 energy without entropy= -0.112256427665E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.0311 2 -59.0110 3 -58.9052 4 -59.5790 5 -59.7101
6 -59.7818 7 -42.8434 8 -42.3287 9 -42.3257 10 -41.8775
11 -41.9528 12 -41.7860 13 -41.9175 14 -41.9234 15 -42.0309
16 -41.9933 17 -42.0767 18 -41.9756 19 -80.4153 20 -80.5326
21 -80.5551
E-fermi : -4.4452 XC(G=0): -0.2873 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.6269 1.00000
2 -25.0407 1.00000
3 -24.9332 1.00000
4 -18.9789 1.00000
5 -17.3162 1.00000
6 -16.8237 1.00000
7 -16.5402 1.00000
8 -14.1408 1.00000
9 -13.2211 1.00000
10 -11.9826 1.00000
11 -11.7044 1.00000
12 -11.2769 1.00000
13 -11.1702 1.00000
14 -10.9277 1.00000
15 -10.8332 1.00000
16 -10.7297 1.00000
17 -10.5694 1.00000
18 -10.4807 1.00000
19 -10.3830 1.00000
20 -8.3786 1.00000
21 -7.6514 1.00000
22 -7.4488 1.00000
23 -7.2059 1.00000
24 -7.0430 1.00000
25 -6.9271 1.00000
26 -6.4318 1.00000
27 -5.4193 1.00000
28 -4.6136 1.00000
29 -1.0891 -0.00000
30 -0.5625 -0.00000
31 -0.3680 -0.00000
32 -0.3040 -0.00000
33 -0.0921 -0.00000
34 0.0087 -0.00000
35 0.0774 -0.00000
36 0.1556 -0.00000
37 0.2042 -0.00000
38 0.2416 -0.00000
39 0.2839 -0.00000
40 0.3295 -0.00000
41 0.3487 -0.00000
42 0.3736 -0.00000
43 0.4070 -0.00000
44 0.4718 -0.00000
45 0.4874 -0.00000
46 0.5110 -0.00000
47 0.5584 -0.00000
48 0.5674 -0.00000
49 0.6073 -0.00000
50 0.6246 -0.00000
51 0.6658 -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 -25.5147 1.00000
2 -24.9295 1.00000
3 -24.8253 1.00000
4 -18.5794 1.00000
5 -17.2819 1.00000
6 -16.7948 1.00000
7 -16.5145 1.00000
8 -13.6631 1.00000
9 -13.0967 1.00000
10 -11.9123 1.00000
11 -11.6346 1.00000
12 -11.0638 1.00000
13 -10.9625 1.00000
14 -10.8982 1.00000
15 -10.8029 1.00000
16 -10.7039 1.00000
17 -10.5470 1.00000
18 -10.3575 1.00000
19 -10.1598 1.00000
20 -8.0701 1.00000
21 -7.5842 1.00000
22 -7.2935 1.00000
23 -7.1394 1.00000
24 -6.8417 1.00000
25 -6.8116 1.00000
26 -6.3769 1.00000
27 -2.9170 -0.00000
28 -2.9129 -0.00000
29 -0.8071 -0.00000
30 -0.4756 -0.00000
31 -0.2669 -0.00000
32 -0.1868 -0.00000
33 -0.0318 -0.00000
34 0.1113 -0.00000
35 0.1665 -0.00000
36 0.1869 -0.00000
37 0.2813 -0.00000
38 0.2981 -0.00000
39 0.3474 -0.00000
40 0.3671 -0.00000
41 0.4058 -0.00000
42 0.4403 -0.00000
43 0.4681 -0.00000
44 0.5135 -0.00000
45 0.5203 -0.00000
46 0.5618 -0.00000
47 0.5974 -0.00000
48 0.6159 -0.00000
49 0.6575 -0.00000
50 0.6843 -0.00000
51 0.6988 -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
19.690 27.478 0.001 0.002 0.001 0.002 0.002 0.002
27.478 38.352 0.002 0.002 0.002 0.003 0.003 0.003
0.001 0.002 4.367 0.003 0.000 8.147 0.005 0.001
0.002 0.002 0.003 4.370 0.000 0.005 8.153 0.001
0.001 0.002 0.000 0.000 4.366 0.001 0.001 8.146
0.002 0.003 8.147 0.005 0.001 15.209 0.009 0.001
0.002 0.003 0.005 8.153 0.001 0.009 15.220 0.001
0.002 0.003 0.001 0.001 8.146 0.001 0.001 15.206
pseudopotential strength for first ion, spin component: 2
19.620 27.382 -0.011 -0.020 -0.003 -0.020 -0.037 -0.005
27.382 38.218 -0.015 -0.027 -0.004 -0.027 -0.051 -0.007
-0.011 -0.015 4.339 -0.004 -0.002 8.096 -0.008 -0.003
-0.020 -0.027 -0.004 4.334 -0.002 -0.008 8.086 -0.004
-0.003 -0.004 -0.002 -0.002 4.343 -0.003 -0.004 8.102
-0.020 -0.027 8.096 -0.008 -0.003 15.114 -0.015 -0.005
-0.037 -0.051 -0.008 8.086 -0.004 -0.015 15.096 -0.006
-0.005 -0.007 -0.003 -0.004 8.102 -0.005 -0.006 15.126
total augmentation occupancy for first ion, spin component: 1
10.290 -5.373 -1.475 -2.635 -0.471 0.538 0.949 0.172
-5.373 3.126 0.995 1.777 0.306 -0.321 -0.563 -0.100
-1.475 0.995 4.940 -0.942 -0.314 -1.558 0.380 0.140
-2.635 1.777 -0.942 3.350 -0.470 0.380 -0.933 0.186
-0.471 0.306 -0.314 -0.470 5.676 0.140 0.185 -1.858
0.538 -0.321 -1.558 0.380 0.140 0.522 -0.137 -0.053
0.949 -0.563 0.380 -0.933 0.185 -0.137 0.296 -0.068
0.172 -0.100 0.140 0.186 -1.858 -0.053 -0.068 0.634
total augmentation occupancy for first ion, spin component: 2
0.597 -0.391 -0.005 -0.028 -0.008 -0.014 -0.017 -0.003
-0.391 0.352 0.144 0.275 0.054 -0.007 -0.017 -0.004
-0.005 0.144 0.250 0.247 0.047 -0.053 -0.010 -0.001
-0.028 0.275 0.247 0.554 0.082 -0.011 -0.062 -0.002
-0.008 0.054 0.047 0.082 0.134 -0.001 -0.002 -0.051
-0.014 -0.007 -0.053 -0.011 -0.001 0.016 -0.003 -0.001
-0.017 -0.017 -0.010 -0.062 -0.002 -0.003 0.011 -0.002
-0.003 -0.004 -0.001 -0.002 -0.051 -0.001 -0.002 0.019
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1600.28345 1418.47265 243.12373 167.78569 -349.92707 -300.83917
Hartree 2099.00952 1962.08982 1110.75815 86.59709 -292.67776 -247.49634
E(xc) -214.35984 -214.26767 -215.10950 0.37277 0.07194 0.10684
Local -4253.29718 -3937.24891 -1939.52100 -244.03697 643.07183 546.59500
n-local -86.35012 -89.97735 -95.91336 1.05818 -1.18874 -3.38399
augment 13.36349 14.25952 16.06651 -0.35365 0.02302 0.85601
Kinetic 837.34396 842.93719 876.26483 -11.43266 0.56016 3.98681
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0625663 -2.7906091 -3.3864728 -0.0095463 -0.0666134 -0.1748457
in kB -0.4088979 -0.3725876 -0.4521442 -0.0012746 -0.0088939 -0.0233445
external PRESSURE = -0.4112099 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.528E+02 -.554E+02 -.119E+03 0.525E+02 0.558E+02 0.120E+03 0.343E+00 -.301E+00 -.112E+01 -.136E-03 -.101E-03 0.320E-04
0.502E+02 0.114E+03 0.114E+02 -.501E+02 -.117E+03 -.100E+02 -.911E-01 0.277E+01 -.137E+01 0.134E-03 -.109E-03 -.107E-03
-.306E+02 -.791E+02 -.281E+02 0.312E+02 0.807E+02 0.284E+02 -.607E+00 -.148E+01 -.248E+00 0.187E-03 -.415E-04 -.735E-04
0.153E+03 0.110E+03 -.927E+02 -.159E+03 -.111E+03 0.948E+02 0.600E+01 0.154E+01 -.212E+01 -.190E-04 -.682E-04 -.490E-04
-.177E+03 -.106E+03 0.308E+02 0.183E+03 0.110E+03 -.314E+02 -.540E+01 -.453E+01 0.688E+00 0.217E-05 -.188E-04 0.850E-05
0.125E+03 -.169E+03 -.182E+02 -.129E+03 0.175E+03 0.196E+02 0.396E+01 -.571E+01 -.148E+01 -.163E-03 0.244E-04 0.203E-04
0.349E+02 0.249E+02 0.389E+02 -.383E+02 -.270E+02 -.431E+02 0.344E+01 0.211E+01 0.421E+01 0.360E-04 -.221E-04 -.227E-04
0.493E+01 -.521E+02 0.262E+02 -.548E+01 0.566E+02 -.290E+02 0.569E+00 -.457E+01 0.284E+01 0.444E-04 -.151E-04 -.199E-04
-.302E+02 -.885E+01 -.468E+02 0.333E+02 0.915E+01 0.514E+02 -.317E+01 -.282E+00 -.462E+01 0.503E-04 -.135E-04 -.169E-04
0.172E+02 0.705E+02 -.406E+02 -.172E+02 -.756E+02 0.433E+02 0.952E-01 0.503E+01 -.265E+01 -.705E-05 -.337E-04 -.111E-04
0.362E+02 -.237E+02 -.643E+02 -.376E+02 0.275E+02 0.680E+02 0.128E+01 -.386E+01 -.373E+01 -.212E-04 -.675E-05 -.462E-05
0.668E+02 0.235E+02 0.347E+02 -.707E+02 -.235E+02 -.386E+02 0.389E+01 -.309E-02 0.403E+01 -.277E-04 -.192E-04 -.182E-04
-.792E+02 0.195E+02 0.190E+01 0.841E+02 -.222E+02 -.169E+01 -.495E+01 0.275E+01 -.203E+00 -.124E-04 -.170E-04 0.101E-05
-.216E+02 -.439E+02 0.619E+02 0.213E+02 0.467E+02 -.667E+02 0.323E+00 -.278E+01 0.487E+01 -.982E-05 -.146E-04 0.120E-04
-.270E+02 -.567E+02 -.446E+02 0.268E+02 0.603E+02 0.488E+02 0.174E+00 -.368E+01 -.419E+01 -.139E-04 -.142E-04 -.541E-05
0.793E+02 -.737E+01 0.411E+01 -.846E+02 0.609E+01 -.444E+01 0.543E+01 0.133E+01 0.385E+00 -.533E-04 0.339E-05 0.196E-05
0.561E+01 -.466E+02 -.629E+02 -.454E+01 0.484E+02 0.680E+02 -.114E+01 -.178E+01 -.517E+01 -.407E-04 0.715E-05 0.567E-05
0.458E+01 -.686E+02 0.416E+02 -.352E+01 0.727E+02 -.452E+02 -.110E+01 -.409E+01 0.369E+01 -.440E-04 0.573E-05 0.775E-05
-.108E+03 0.222E+03 -.176E+02 0.134E+03 -.247E+03 0.749E+01 -.262E+02 0.254E+02 0.102E+02 -.780E-04 -.174E-03 -.531E-04
-.123E+03 0.104E+03 0.983E+02 0.122E+03 -.132E+03 -.115E+03 0.643E+00 0.285E+02 0.166E+02 -.637E-04 -.125E-03 0.321E-04
0.842E+02 -.248E+02 0.139E+03 -.878E+02 0.718E+01 -.164E+03 0.350E+01 0.178E+02 0.248E+02 -.203E-03 -.371E-04 0.292E-04
-----------------------------------------------------------------------------------------------
0.130E+02 -.542E+02 -.454E+02 0.568E-13 -.110E-12 -.568E-13 -.130E+02 0.542E+02 0.454E+02 -.439E-03 -.789E-03 -.231E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.38380 9.59433 10.68473 0.061485 0.090305 -0.047662
23.58924 9.90727 9.27476 0.004596 -0.082822 0.034122
24.16397 11.02156 9.64460 0.016745 0.121054 -0.020181
4.66065 7.78700 11.45416 -0.072251 -0.028722 0.054649
8.78529 10.50908 9.67927 -0.115688 -0.107022 0.015797
4.34812 11.47576 10.25229 0.115984 -0.133469 -0.074922
22.94916 9.52966 8.48432 -0.040948 -0.006669 -0.059386
24.05246 11.95701 9.06919 0.013574 -0.052765 0.039562
24.78459 11.08509 10.54529 0.008479 0.019518 0.000864
4.64720 6.81484 11.96483 0.093523 -0.044147 -0.021247
4.41449 8.56992 12.19454 -0.134273 -0.087244 0.000830
3.89437 7.78835 10.66045 0.052115 0.022869 0.033201
9.74714 9.97708 9.71985 0.018665 0.046542 0.003541
8.71755 11.05484 8.72443 -0.026934 -0.017289 0.016334
8.73816 11.23211 10.51084 0.027322 0.000843 -0.013804
3.27886 11.21331 10.18055 0.078302 0.054776 0.054985
4.57760 11.82270 11.27432 -0.067134 0.045915 -0.050274
4.56578 12.28056 9.53176 -0.035959 0.041951 0.067191
5.96671 8.00634 10.90147 -0.010105 0.008568 0.031923
7.74094 9.53498 9.76028 0.128850 -0.021104 -0.017092
5.11935 10.32426 9.90907 -0.116347 0.128913 -0.048431
-----------------------------------------------------------------------------------
total drift: -0.003823 0.003907 0.022103
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.2506297595 eV
energy without entropy= -112.2564276649 energy(sigma->0) = -112.25256239
d Force = 0.3790483E-02[ 0.272E-02, 0.486E-02] d Energy = 0.3868042E-02-0.776E-04
d Force =-0.5561259E+00[-0.548E+00,-0.564E+00] d Ewald =-0.5561246E+00-0.133E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.003868 1 .order -0.003790 -0.004858 -0.002723
(g-gl).g = 0.189E-01 g.g = 0.190E-01 gl.gl = 0.157E-01
g(Force) = 0.190E-01 g(Stress)= 0.000E+00 ortho = 0.103E-02
gamma = 1.20706
trial = 0.23950
opt step = 0.45546 (harmonic = 0.54498) maximal distance =0.00836938
next E = -112.251914 (d E = -0.00515)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 1) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.8274959E-03 (-0.3952489E-01)
number of electron 53.9999942 magnetization 1.9999994
augmentation part 2.4482938 magnetization 0.0650705
free energy = -0.112251449246E+03 energy without entropy= -0.112257247151E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 2) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.5928495E-03 (-0.9688404E-03)
number of electron 53.9999942 magnetization 1.9999994
augmentation part 2.4485611 magnetization 0.0650424
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8476
0.8476
free energy = -0.112252042095E+03 energy without entropy= -0.112257840001E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 3) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.2258136E-04 (-0.3008544E-04)
number of electron 53.9999942 magnetization 1.9999994
augmentation part 2.4484951 magnetization 0.0650257
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1261
0.9324 1.3199
free energy = -0.112252064677E+03 energy without entropy= -0.112257862582E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 4) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.1536394E-04 (-0.1843872E-04)
number of electron 53.9999942 magnetization 1.9999994
augmentation part 2.4485474 magnetization 0.0650098
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2524
2.1352 0.9113 0.7107
free energy = -0.112252080041E+03 energy without entropy= -0.112257877946E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 5) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.4812111E-04 (-0.4119243E-05)
number of electron 53.9999942 magnetization 1.9999994
augmentation part 2.4485129 magnetization 0.0650080
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1647
2.2931 0.8346 0.8346 0.6965
free energy = -0.112252128162E+03 energy without entropy= -0.112257926067E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 6) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1764688E-04 (-0.1577966E-05)
number of electron 53.9999942 magnetization 1.9999995
augmentation part 2.4485019 magnetization 0.0650087
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1718
2.3893 1.0505 1.0505 0.7466 0.6219
free energy = -0.112252145809E+03 energy without entropy= -0.112257943714E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 7) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.1990165E-04 (-0.2833913E-06)
number of electron 53.9999942 magnetization 1.9999995
augmentation part 2.4485061 magnetization 0.0650088
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1428
2.3642 1.1148 1.1148 0.8207 0.8207 0.6217
free energy = -0.112252165710E+03 energy without entropy= -0.112257963616E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 8) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.1793874E-04 (-0.6472548E-07)
number of electron 53.9999942 magnetization 1.9999995
augmentation part 2.4485090 magnetization 0.0650087
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2072
2.4206 1.6613 0.9863 0.9863 1.1005 0.6810 0.6147
free energy = -0.112252183649E+03 energy without entropy= -0.112257981555E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 9) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1388055E-04 (-0.2984125E-07)
number of electron 53.9999942 magnetization 1.9999995
augmentation part 2.4485117 magnetization 0.0650081
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2013
2.5020 1.6464 1.2809 1.0236 1.0236 0.8499 0.6686 0.6156
free energy = -0.112252197530E+03 energy without entropy= -0.112257995435E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 10) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.1025626E-04 (-0.1691002E-07)
number of electron 53.9999942 magnetization 1.9999995
augmentation part 2.4485143 magnetization 0.0650075
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2284
2.5238 1.8436 1.4319 1.0295 1.0295 1.1402 0.7821 0.6112 0.6635
free energy = -0.112252207786E+03 energy without entropy= -0.112258005691E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 11) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.1089364E-04 (-0.1007858E-07)
number of electron 53.9999942 magnetization 1.9999995
augmentation part 2.4485138 magnetization 0.0650070
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2969
2.6183 2.4384 1.4821 1.4821 1.0073 1.0073 0.8935 0.7690 0.6562 0.6145
free energy = -0.112252218680E+03 energy without entropy= -0.112258016585E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 12) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.7398394E-05 (-0.8366287E-08)
number of electron 53.9999942 magnetization 1.9999995
augmentation part 2.4485138 magnetization 0.0650070
free energy = -0.112252226078E+03 energy without entropy= -0.112258023983E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.0308 2 -59.0052 3 -58.9016 4 -59.5841 5 -59.7068
6 -59.7828 7 -42.8195 8 -42.3164 9 -42.3203 10 -41.8673
11 -41.9486 12 -41.7868 13 -41.9126 14 -41.9156 15 -42.0207
16 -42.0002 17 -42.0754 18 -41.9754 19 -80.4240 20 -80.5315
21 -80.5583
E-fermi : -4.4452 XC(G=0): -0.2817 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.6338 1.00000
2 -25.0426 1.00000
3 -24.9450 1.00000
4 -18.9955 1.00000
5 -17.3163 1.00000
6 -16.8233 1.00000
7 -16.5389 1.00000
8 -14.1214 1.00000
9 -13.2235 1.00000
10 -11.9825 1.00000
11 -11.7125 1.00000
12 -11.2775 1.00000
13 -11.1717 1.00000
14 -10.9272 1.00000
15 -10.8318 1.00000
16 -10.7255 1.00000
17 -10.5738 1.00000
18 -10.4824 1.00000
19 -10.3855 1.00000
20 -8.3804 1.00000
21 -7.6530 1.00000
22 -7.4520 1.00000
23 -7.2006 1.00000
24 -7.0567 1.00000
25 -6.9331 1.00000
26 -6.4311 1.00000
27 -5.4046 1.00000
28 -4.6136 1.00000
29 -1.0673 -0.00000
30 -0.5595 -0.00000
31 -0.3653 -0.00000
32 -0.3042 -0.00000
33 -0.0903 -0.00000
34 0.0101 -0.00000
35 0.0764 -0.00000
36 0.1651 -0.00000
37 0.2046 -0.00000
38 0.2443 -0.00000
39 0.2869 -0.00000
40 0.3370 -0.00000
41 0.3551 -0.00000
42 0.3830 -0.00000
43 0.4094 -0.00000
44 0.4744 -0.00000
45 0.4925 -0.00000
46 0.5146 -0.00000
47 0.5641 -0.00000
48 0.5703 -0.00000
49 0.6106 -0.00000
50 0.6306 -0.00000
51 0.6733 -0.00000
52 0.6771 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5217 1.00000
2 -24.9319 1.00000
3 -24.8368 1.00000
4 -18.5961 1.00000
5 -17.2821 1.00000
6 -16.7944 1.00000
7 -16.5131 1.00000
8 -13.6447 1.00000
9 -13.0994 1.00000
10 -11.9124 1.00000
11 -11.6427 1.00000
12 -11.0648 1.00000
13 -10.9632 1.00000
14 -10.8977 1.00000
15 -10.8012 1.00000
16 -10.7000 1.00000
17 -10.5510 1.00000
18 -10.3601 1.00000
19 -10.1562 1.00000
20 -8.0727 1.00000
21 -7.5859 1.00000
22 -7.2973 1.00000
23 -7.1343 1.00000
24 -6.8559 1.00000
25 -6.8172 1.00000
26 -6.3765 1.00000
27 -2.9156 -0.00000
28 -2.9081 -0.00000
29 -0.7864 -0.00000
30 -0.4749 -0.00000
31 -0.2641 -0.00000
32 -0.1871 -0.00000
33 -0.0294 -0.00000
34 0.1119 -0.00000
35 0.1698 -0.00000
36 0.1883 -0.00000
37 0.2834 -0.00000
38 0.3026 -0.00000
39 0.3501 -0.00000
40 0.3734 -0.00000
41 0.4056 -0.00000
42 0.4415 -0.00000
43 0.4750 -0.00000
44 0.5194 -0.00000
45 0.5277 -0.00000
46 0.5643 -0.00000
47 0.5967 -0.00000
48 0.6222 -0.00000
49 0.6610 -0.00000
50 0.6858 -0.00000
51 0.7038 -0.00000
52 0.7143 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.690 27.478 0.001 0.002 0.001 0.002 0.002 0.003
27.478 38.352 0.002 0.002 0.002 0.003 0.003 0.004
0.001 0.002 4.367 0.003 0.000 8.147 0.005 0.001
0.002 0.002 0.003 4.370 0.000 0.005 8.153 0.001
0.001 0.002 0.000 0.000 4.366 0.001 0.001 8.146
0.002 0.003 8.147 0.005 0.001 15.210 0.009 0.001
0.002 0.003 0.005 8.153 0.001 0.009 15.220 0.001
0.003 0.004 0.001 0.001 8.146 0.001 0.001 15.207
pseudopotential strength for first ion, spin component: 2
19.620 27.382 -0.011 -0.020 -0.003 -0.020 -0.037 -0.005
27.382 38.219 -0.015 -0.027 -0.004 -0.028 -0.051 -0.007
-0.011 -0.015 4.339 -0.004 -0.002 8.096 -0.008 -0.003
-0.020 -0.027 -0.004 4.334 -0.002 -0.008 8.086 -0.004
-0.003 -0.004 -0.002 -0.002 4.343 -0.003 -0.004 8.102
-0.020 -0.028 8.096 -0.008 -0.003 15.115 -0.015 -0.005
-0.037 -0.051 -0.008 8.086 -0.004 -0.015 15.096 -0.006
-0.005 -0.007 -0.003 -0.004 8.102 -0.005 -0.006 15.126
total augmentation occupancy for first ion, spin component: 1
10.305 -5.382 -1.489 -2.629 -0.489 0.543 0.947 0.179
-5.382 3.130 1.004 1.773 0.317 -0.324 -0.562 -0.103
-1.489 1.004 4.952 -0.951 -0.315 -1.562 0.384 0.140
-2.629 1.773 -0.951 3.357 -0.465 0.384 -0.936 0.184
-0.489 0.317 -0.315 -0.465 5.675 0.140 0.183 -1.857
0.543 -0.324 -1.562 0.384 0.140 0.524 -0.138 -0.053
0.947 -0.562 0.384 -0.936 0.183 -0.138 0.297 -0.067
0.179 -0.103 0.140 0.184 -1.857 -0.053 -0.067 0.634
total augmentation occupancy for first ion, spin component: 2
0.597 -0.392 -0.005 -0.028 -0.008 -0.014 -0.018 -0.002
-0.392 0.353 0.145 0.275 0.055 -0.007 -0.017 -0.004
-0.005 0.145 0.252 0.248 0.048 -0.053 -0.010 -0.001
-0.028 0.275 0.248 0.553 0.082 -0.011 -0.062 -0.002
-0.008 0.055 0.048 0.082 0.134 -0.001 -0.002 -0.051
-0.014 -0.007 -0.053 -0.011 -0.001 0.016 -0.003 -0.002
-0.018 -0.017 -0.010 -0.062 -0.002 -0.003 0.011 -0.002
-0.002 -0.004 -0.001 -0.002 -0.051 -0.002 -0.002 0.019
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1600.43397 1417.88970 244.04320 168.42141 -350.28333 -301.11323
Hartree 2099.07331 1961.39061 1111.79696 86.71023 -293.11623 -247.67757
E(xc) -214.36667 -214.27495 -215.11532 0.37394 0.07409 0.10643
Local -4253.48708 -3935.85705 -1941.60115 -244.62997 643.95300 547.02931
n-local -86.35646 -89.97187 -95.88811 1.06105 -1.19897 -3.36455
augment 13.36364 14.25795 16.06453 -0.35839 0.02151 0.85515
Kinetic 837.41688 843.00302 876.25832 -11.45922 0.49215 3.98903
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9782559 -2.6184364 -3.4974236 0.1190384 -0.0577899 -0.1754183
in kB -0.3976412 -0.3496000 -0.4669577 0.0158934 -0.0077158 -0.0234209
external PRESSURE = -0.4047330 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.530E+02 -.556E+02 -.118E+03 0.527E+02 0.560E+02 0.120E+03 0.410E+00 -.292E+00 -.112E+01 -.217E-03 -.275E-03 0.606E-04
0.508E+02 0.115E+03 0.117E+02 -.508E+02 -.118E+03 -.104E+02 -.139E+00 0.271E+01 -.142E+01 0.191E-03 -.942E-04 -.138E-03
-.307E+02 -.796E+02 -.285E+02 0.314E+02 0.814E+02 0.287E+02 -.562E+00 -.140E+01 -.231E+00 0.216E-03 -.802E-04 -.113E-03
0.153E+03 0.110E+03 -.926E+02 -.159E+03 -.111E+03 0.948E+02 0.601E+01 0.155E+01 -.212E+01 -.109E-04 -.950E-04 -.688E-04
-.177E+03 -.106E+03 0.306E+02 0.183E+03 0.110E+03 -.312E+02 -.537E+01 -.452E+01 0.677E+00 -.172E-03 -.220E-03 0.568E-04
0.125E+03 -.169E+03 -.185E+02 -.129E+03 0.175E+03 0.199E+02 0.397E+01 -.569E+01 -.149E+01 -.217E-03 -.101E-03 0.765E-04
0.347E+02 0.249E+02 0.389E+02 -.380E+02 -.270E+02 -.430E+02 0.340E+01 0.211E+01 0.419E+01 0.561E-04 -.164E-04 -.170E-04
0.483E+01 -.520E+02 0.262E+02 -.537E+01 0.565E+02 -.290E+02 0.555E+00 -.455E+01 0.283E+01 0.531E-04 -.344E-04 -.163E-04
-.303E+02 -.888E+01 -.467E+02 0.335E+02 0.919E+01 0.513E+02 -.318E+01 -.286E+00 -.460E+01 0.482E-04 -.186E-04 -.354E-04
0.169E+02 0.706E+02 -.404E+02 -.169E+02 -.757E+02 0.430E+02 0.697E-01 0.503E+01 -.262E+01 0.998E-05 -.398E-04 -.224E-04
0.364E+02 -.236E+02 -.642E+02 -.378E+02 0.273E+02 0.679E+02 0.130E+01 -.384E+01 -.373E+01 -.114E-04 -.119E-04 -.118E-04
0.668E+02 0.236E+02 0.347E+02 -.706E+02 -.236E+02 -.387E+02 0.389E+01 0.766E-02 0.403E+01 -.151E-04 -.258E-04 -.301E-04
-.792E+02 0.194E+02 0.194E+01 0.842E+02 -.221E+02 -.173E+01 -.496E+01 0.274E+01 -.196E+00 -.366E-04 -.513E-04 0.100E-04
-.217E+02 -.439E+02 0.619E+02 0.213E+02 0.467E+02 -.667E+02 0.315E+00 -.277E+01 0.487E+01 -.335E-04 -.429E-04 0.110E-04
-.270E+02 -.566E+02 -.446E+02 0.268E+02 0.603E+02 0.487E+02 0.171E+00 -.367E+01 -.418E+01 -.407E-04 -.405E-04 0.159E-04
0.793E+02 -.734E+01 0.409E+01 -.847E+02 0.605E+01 -.442E+01 0.544E+01 0.133E+01 0.386E+00 -.414E-04 -.228E-04 0.135E-04
0.567E+01 -.465E+02 -.629E+02 -.461E+01 0.484E+02 0.680E+02 -.113E+01 -.178E+01 -.516E+01 -.551E-04 -.283E-04 0.619E-05
0.470E+01 -.686E+02 0.415E+02 -.364E+01 0.727E+02 -.452E+02 -.109E+01 -.409E+01 0.369E+01 -.637E-04 -.296E-04 0.286E-04
-.107E+03 0.221E+03 -.184E+02 0.134E+03 -.246E+03 0.843E+01 -.262E+02 0.253E+02 0.100E+02 -.977E-06 -.339E-03 -.125E-03
-.123E+03 0.104E+03 0.985E+02 0.122E+03 -.133E+03 -.115E+03 0.635E+00 0.286E+02 0.166E+02 -.332E-03 -.475E-03 0.119E-03
0.840E+02 -.251E+02 0.140E+03 -.876E+02 0.753E+01 -.165E+03 0.344E+01 0.177E+02 0.250E+02 -.371E-03 -.313E-03 0.193E-03
-----------------------------------------------------------------------------------------------
0.130E+02 -.543E+02 -.454E+02 -.568E-13 0.121E-12 0.114E-12 -.130E+02 0.543E+02 0.454E+02 -.104E-02 -.236E-02 0.140E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.38406 9.59591 10.68385 0.087187 0.104378 -0.046739
23.58868 9.90958 9.27639 -0.145714 -0.316279 -0.100731
24.16204 11.02041 9.64539 0.134353 0.346962 0.031551
4.66017 7.78686 11.45493 -0.098877 -0.062734 0.086654
8.78428 10.50834 9.67928 -0.093028 -0.076805 0.013847
4.34946 11.47626 10.25216 0.128234 -0.120168 -0.077344
22.94992 9.52860 8.48274 0.010223 0.030561 0.015246
24.05263 11.95710 9.06881 0.014850 -0.081969 0.060765
24.78610 11.08486 10.54466 -0.011699 0.018149 -0.011073
4.65106 6.81199 11.96285 0.080783 -0.010471 -0.028527
4.40884 8.56714 12.19726 -0.120013 -0.099207 -0.010677
3.89393 7.78629 10.66095 0.057019 0.024511 0.031546
9.74704 9.97799 9.71886 0.020733 0.042157 0.010278
8.71759 11.05432 8.72417 -0.033721 -0.016726 0.023998
8.73723 11.23193 10.51154 0.023821 -0.018058 -0.033102
3.28103 11.21374 10.18053 0.055270 0.041132 0.053538
4.57767 11.82345 11.27494 -0.058331 0.034321 -0.065742
4.56496 12.28182 9.53177 -0.030534 0.043161 0.071956
5.96507 8.01031 10.90487 0.014729 -0.008758 0.020325
7.74170 9.53313 9.75905 0.103383 -0.027621 0.000236
5.12199 10.32604 9.90599 -0.138668 0.153465 -0.046006
-----------------------------------------------------------------------------------
total drift: -0.006698 0.003082 0.021939
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.2522260779 eV
energy without entropy= -112.2580239834 energy(sigma->0) = -112.25415871
d Force = 0.1587108E-02[ 0.719E-03, 0.246E-02] d Energy = 0.1596318E-02-0.921E-05
d Force =-0.4871206E+00[-0.480E+00,-0.494E+00] d Ewald =-0.4871196E+00-0.995E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 1) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.3210227E-02 (-0.3374048E-01)
number of electron 53.9999943 magnetization 1.9999995
augmentation part 2.4487975 magnetization 0.0649656
free energy = -0.112255428907E+03 energy without entropy= -0.112261226812E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 2) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.5680168E-03 (-0.8570802E-03)
number of electron 53.9999943 magnetization 1.9999995
augmentation part 2.4488611 magnetization 0.0649836
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8366
0.8366
free energy = -0.112255996923E+03 energy without entropy= -0.112261794829E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 3) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) : 0.4453068E-05 (-0.2398505E-04)
number of electron 53.9999943 magnetization 1.9999995
augmentation part 2.4488525 magnetization 0.0649990
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1886
0.9743 1.4029
free energy = -0.112255992470E+03 energy without entropy= -0.112261790376E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 4) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) :-0.1375061E-04 (-0.3023457E-04)
number of electron 53.9999943 magnetization 1.9999995
augmentation part 2.4489888 magnetization 0.0650034
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1981
2.0466 0.8420 0.7059
free energy = -0.112256006221E+03 energy without entropy= -0.112261804126E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 5) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.2426993E-04 (-0.4682865E-05)
number of electron 53.9999943 magnetization 1.9999995
augmentation part 2.4489511 magnetization 0.0650056
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1706
2.2297 0.8731 0.8731 0.7067
free energy = -0.112256030491E+03 energy without entropy= -0.112261828396E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 6) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1048289E-04 (-0.3747603E-05)
number of electron 53.9999943 magnetization 1.9999995
augmentation part 2.4489117 magnetization 0.0650061
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1587
2.3980 0.9775 0.9775 0.7824 0.6581
free energy = -0.112256040974E+03 energy without entropy= -0.112261838879E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 7) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1216672E-04 (-0.2928167E-06)
number of electron 53.9999943 magnetization 1.9999995
augmentation part 2.4489248 magnetization 0.0650034
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1456
2.3725 0.9119 0.9119 1.0240 1.0240 0.6293
free energy = -0.112256053140E+03 energy without entropy= -0.112261851046E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 8) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1301048E-04 (-0.7615153E-07)
number of electron 53.9999943 magnetization 1.9999995
augmentation part 2.4489243 magnetization 0.0650018
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1930
2.4667 1.4669 1.2113 0.9393 0.9393 0.7055 0.6222
free energy = -0.112256066151E+03 energy without entropy= -0.112261864056E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 9) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.8370113E-05 (-0.2577345E-07)
number of electron 53.9999943 magnetization 1.9999995
augmentation part 2.4489243 magnetization 0.0650018
free energy = -0.112256074521E+03 energy without entropy= -0.112261872426E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.0383 2 -59.0102 3 -58.9032 4 -59.5876 5 -59.7048
6 -59.7776 7 -42.8203 8 -42.3286 9 -42.3225 10 -41.8677
11 -41.9525 12 -41.7937 13 -41.9045 14 -41.9067 15 -42.0117
16 -41.9958 17 -42.0649 18 -41.9674 19 -80.4291 20 -80.5396
21 -80.5657
E-fermi : -4.4510 XC(G=0): -0.2794 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.6452 1.00000
2 -25.0615 1.00000
3 -24.9548 1.00000
4 -18.9852 1.00000
5 -17.3158 1.00000
6 -16.8193 1.00000
7 -16.5410 1.00000
8 -14.1270 1.00000
9 -13.2320 1.00000
10 -11.9922 1.00000
11 -11.7207 1.00000
12 -11.2768 1.00000
13 -11.1742 1.00000
14 -10.9287 1.00000
15 -10.8325 1.00000
16 -10.7260 1.00000
17 -10.5786 1.00000
18 -10.4804 1.00000
19 -10.3882 1.00000
20 -8.3802 1.00000
21 -7.6554 1.00000
22 -7.4511 1.00000
23 -7.1967 1.00000
24 -7.0484 1.00000
25 -6.9377 1.00000
26 -6.4308 1.00000
27 -5.4121 1.00000
28 -4.6194 1.00000
29 -1.0800 -0.00000
30 -0.5546 -0.00000
31 -0.3625 -0.00000
32 -0.3043 -0.00000
33 -0.0842 -0.00000
34 0.0133 -0.00000
35 0.0805 -0.00000
36 0.1554 -0.00000
37 0.2131 -0.00000
38 0.2453 -0.00000
39 0.2853 -0.00000
40 0.3314 -0.00000
41 0.3545 -0.00000
42 0.3910 -0.00000
43 0.4111 -0.00000
44 0.4861 -0.00000
45 0.5040 -0.00000
46 0.5254 -0.00000
47 0.5618 -0.00000
48 0.5749 -0.00000
49 0.6156 -0.00000
50 0.6221 -0.00000
51 0.6570 -0.00000
52 0.6708 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5330 1.00000
2 -24.9507 1.00000
3 -24.8468 1.00000
4 -18.5861 1.00000
5 -17.2813 1.00000
6 -16.7903 1.00000
7 -16.5151 1.00000
8 -13.6492 1.00000
9 -13.1081 1.00000
10 -11.9220 1.00000
11 -11.6508 1.00000
12 -11.0664 1.00000
13 -10.9623 1.00000
14 -10.8992 1.00000
15 -10.8017 1.00000
16 -10.7003 1.00000
17 -10.5555 1.00000
18 -10.3628 1.00000
19 -10.1577 1.00000
20 -8.0736 1.00000
21 -7.5878 1.00000
22 -7.2970 1.00000
23 -7.1307 1.00000
24 -6.8473 1.00000
25 -6.8213 1.00000
26 -6.3766 1.00000
27 -2.9211 -0.00000
28 -2.9099 -0.00000
29 -0.7984 -0.00000
30 -0.4633 -0.00000
31 -0.2599 -0.00000
32 -0.1855 -0.00000
33 -0.0224 -0.00000
34 0.1173 -0.00000
35 0.1666 -0.00000
36 0.1921 -0.00000
37 0.2825 -0.00000
38 0.2977 -0.00000
39 0.3590 -0.00000
40 0.3764 -0.00000
41 0.4170 -0.00000
42 0.4498 -0.00000
43 0.4735 -0.00000
44 0.5124 -0.00000
45 0.5272 -0.00000
46 0.5664 -0.00000
47 0.6063 -0.00000
48 0.6186 -0.00000
49 0.6640 -0.00000
50 0.6909 -0.00000
51 0.7016 -0.00000
52 0.7239 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.691 27.479 0.001 0.002 0.001 0.002 0.002 0.003
27.479 38.354 0.002 0.002 0.002 0.003 0.003 0.004
0.001 0.002 4.367 0.003 0.000 8.147 0.005 0.001
0.002 0.002 0.003 4.370 0.000 0.005 8.153 0.001
0.001 0.002 0.000 0.000 4.366 0.001 0.001 8.146
0.002 0.003 8.147 0.005 0.001 15.210 0.009 0.001
0.002 0.003 0.005 8.153 0.001 0.009 15.221 0.001
0.003 0.004 0.001 0.001 8.146 0.001 0.001 15.207
pseudopotential strength for first ion, spin component: 2
19.621 27.383 -0.011 -0.020 -0.003 -0.020 -0.037 -0.005
27.383 38.220 -0.015 -0.027 -0.004 -0.028 -0.051 -0.007
-0.011 -0.015 4.339 -0.004 -0.002 8.096 -0.008 -0.003
-0.020 -0.027 -0.004 4.334 -0.002 -0.008 8.086 -0.004
-0.003 -0.004 -0.002 -0.002 4.343 -0.003 -0.004 8.102
-0.020 -0.028 8.096 -0.008 -0.003 15.115 -0.015 -0.005
-0.037 -0.051 -0.008 8.086 -0.004 -0.015 15.096 -0.006
-0.005 -0.007 -0.003 -0.004 8.102 -0.005 -0.006 15.126
total augmentation occupancy for first ion, spin component: 1
10.288 -5.372 -1.498 -2.617 -0.489 0.546 0.942 0.179
-5.372 3.125 1.010 1.765 0.317 -0.326 -0.559 -0.103
-1.498 1.010 4.944 -0.954 -0.313 -1.560 0.385 0.140
-2.617 1.765 -0.954 3.355 -0.467 0.385 -0.935 0.184
-0.489 0.317 -0.313 -0.467 5.663 0.139 0.184 -1.853
0.546 -0.326 -1.560 0.385 0.139 0.523 -0.139 -0.053
0.942 -0.559 0.385 -0.935 0.184 -0.139 0.296 -0.067
0.179 -0.103 0.140 0.184 -1.853 -0.053 -0.067 0.632
total augmentation occupancy for first ion, spin component: 2
0.597 -0.392 -0.005 -0.029 -0.008 -0.014 -0.017 -0.002
-0.392 0.353 0.146 0.275 0.055 -0.007 -0.017 -0.004
-0.005 0.146 0.253 0.249 0.048 -0.053 -0.010 -0.001
-0.029 0.275 0.249 0.552 0.083 -0.011 -0.062 -0.002
-0.008 0.055 0.048 0.083 0.135 -0.001 -0.002 -0.051
-0.014 -0.007 -0.053 -0.011 -0.001 0.016 -0.003 -0.002
-0.017 -0.017 -0.010 -0.062 -0.002 -0.003 0.011 -0.002
-0.002 -0.004 -0.001 -0.002 -0.051 -0.002 -0.002 0.019
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1600.28565 1417.26226 244.73910 168.15318 -350.66034 -301.46168
Hartree 2098.88170 1960.71727 1112.42935 86.66285 -293.42169 -247.78903
E(xc) -214.36856 -214.27598 -215.11795 0.37223 0.07538 0.10574
Local -4253.12926 -3934.54311 -1942.95577 -244.39388 644.60934 547.43567
n-local -86.38196 -90.01032 -95.89504 1.07258 -1.19308 -3.37116
augment 13.36689 14.26040 16.06666 -0.35988 0.02014 0.85588
Kinetic 837.45892 842.98371 876.26688 -11.43973 0.44734 4.03395
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9424718 -2.6616212 -3.5226328 0.0673645 -0.1229320 -0.1906310
in kB -0.3928635 -0.3553658 -0.4703235 0.0089942 -0.0164132 -0.0254521
external PRESSURE = -0.4061843 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.529E+02 -.557E+02 -.118E+03 0.525E+02 0.561E+02 0.119E+03 0.400E+00 -.301E+00 -.115E+01 -.332E-03 -.159E-02 0.321E-03
0.508E+02 0.115E+03 0.115E+02 -.507E+02 -.118E+03 -.101E+02 -.120E+00 0.274E+01 -.141E+01 0.492E-03 -.375E-04 -.269E-03
-.304E+02 -.793E+02 -.285E+02 0.311E+02 0.810E+02 0.287E+02 -.579E+00 -.146E+01 -.245E+00 0.449E-03 0.263E-04 -.326E-03
0.153E+03 0.110E+03 -.926E+02 -.159E+03 -.111E+03 0.948E+02 0.602E+01 0.157E+01 -.212E+01 0.681E-03 -.667E-03 -.376E-03
-.178E+03 -.106E+03 0.305E+02 0.183E+03 0.111E+03 -.311E+02 -.534E+01 -.452E+01 0.664E+00 -.622E-03 -.928E-03 0.317E-03
0.125E+03 -.169E+03 -.188E+02 -.129E+03 0.175E+03 0.203E+02 0.395E+01 -.567E+01 -.149E+01 0.185E-03 -.127E-02 0.343E-03
0.345E+02 0.249E+02 0.389E+02 -.379E+02 -.270E+02 -.431E+02 0.338E+01 0.211E+01 0.420E+01 0.119E-03 -.185E-04 -.590E-04
0.480E+01 -.520E+02 0.263E+02 -.534E+01 0.565E+02 -.291E+02 0.553E+00 -.456E+01 0.285E+01 0.109E-03 -.639E-04 -.373E-04
-.304E+02 -.881E+01 -.466E+02 0.336E+02 0.911E+01 0.512E+02 -.319E+01 -.277E+00 -.459E+01 0.678E-04 -.145E-04 -.122E-03
0.167E+02 0.708E+02 -.403E+02 -.166E+02 -.758E+02 0.428E+02 0.395E-01 0.503E+01 -.260E+01 0.140E-03 0.652E-04 -.179E-03
0.366E+02 -.235E+02 -.641E+02 -.380E+02 0.272E+02 0.679E+02 0.133E+01 -.383E+01 -.374E+01 0.125E-03 -.243E-03 -.113E-03
0.667E+02 0.236E+02 0.347E+02 -.706E+02 -.236E+02 -.388E+02 0.389E+01 0.126E-01 0.404E+01 0.251E-03 -.162E-03 0.658E-04
-.793E+02 0.193E+02 0.198E+01 0.842E+02 -.220E+02 -.177E+01 -.496E+01 0.273E+01 -.190E+00 -.130E-03 -.190E-03 0.599E-04
-.218E+02 -.440E+02 0.619E+02 0.214E+02 0.467E+02 -.667E+02 0.305E+00 -.277E+01 0.486E+01 -.877E-04 -.199E-03 0.326E-04
-.270E+02 -.566E+02 -.445E+02 0.269E+02 0.603E+02 0.487E+02 0.163E+00 -.366E+01 -.417E+01 -.116E-03 -.211E-03 0.102E-03
0.794E+02 -.737E+01 0.402E+01 -.848E+02 0.608E+01 -.435E+01 0.545E+01 0.132E+01 0.380E+00 -.391E-04 -.296E-03 0.778E-04
0.579E+01 -.465E+02 -.629E+02 -.473E+01 0.484E+02 0.680E+02 -.111E+01 -.179E+01 -.515E+01 0.450E-04 -.251E-03 0.182E-03
0.484E+01 -.687E+02 0.415E+02 -.379E+01 0.728E+02 -.451E+02 -.107E+01 -.410E+01 0.368E+01 0.223E-04 -.154E-03 0.606E-05
-.107E+03 0.220E+03 -.192E+02 0.133E+03 -.245E+03 0.931E+01 -.262E+02 0.253E+02 0.992E+01 -.323E-03 -.160E-02 -.159E-05
-.122E+03 0.105E+03 0.985E+02 0.122E+03 -.134E+03 -.115E+03 0.637E+00 0.288E+02 0.166E+02 -.133E-02 -.196E-02 0.596E-03
0.835E+02 -.246E+02 0.141E+03 -.869E+02 0.699E+01 -.166E+03 0.334E+01 0.177E+02 0.251E+02 0.682E-03 -.255E-02 0.263E-03
-----------------------------------------------------------------------------------------------
0.131E+02 -.544E+02 -.454E+02 -.853E-13 0.391E-13 0.000E+00 -.131E+02 0.544E+02 0.454E+02 0.382E-03 -.123E-01 0.884E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.38493 9.59805 10.68275 0.069445 0.094600 -0.051044
23.58710 9.90917 9.27703 -0.082358 -0.205347 -0.064711
24.16141 11.02204 9.64632 0.083758 0.193633 0.000849
4.65901 7.78627 11.45623 -0.083686 -0.075988 0.086953
8.78272 10.50712 9.67939 -0.031129 -0.029407 0.002260
4.35158 11.47579 10.25148 0.088870 -0.048808 -0.054847
22.95065 9.52792 8.48151 0.005799 0.034185 0.019125
24.05289 11.95656 9.06894 0.009229 -0.045832 0.041977
24.78729 11.08480 10.54404 -0.013843 0.022104 -0.001410
4.65497 6.80947 11.96093 0.064537 0.000647 -0.024718
4.40309 8.56401 12.19951 -0.108483 -0.098483 -0.007484
3.89398 7.78470 10.66162 0.048652 0.021486 0.021823
9.74711 9.97909 9.71809 0.014967 0.040757 0.014708
8.71736 11.05374 8.72412 -0.040685 -0.018070 0.031348
8.73662 11.23164 10.51188 0.016076 -0.033935 -0.046078
3.28330 11.21442 10.18092 0.035098 0.029333 0.048792
4.57729 11.82436 11.27496 -0.045168 0.020913 -0.077943
4.56402 12.28322 9.53232 -0.023690 0.046978 0.068814
5.96378 8.01364 10.90794 0.025273 0.004579 0.016854
7.74313 9.53134 9.75801 0.051931 -0.051568 0.017756
5.12320 10.32872 9.90300 -0.084591 0.098224 -0.043024
-----------------------------------------------------------------------------------
total drift: -0.005327 -0.000101 0.022967
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.2560745210 eV
energy without entropy= -112.2618724264 energy(sigma->0) = -112.25800716
d Force = 0.3855578E-02[ 0.331E-02, 0.441E-02] d Energy = 0.3848443E-02 0.714E-05
d Force = 0.7997065E-01[ 0.860E-01, 0.740E-01] d Ewald = 0.7996840E-01 0.225E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.003848 1 .order -0.003856 -0.004406 -0.003305
(g-gl).g = 0.225E-01 g.g = 0.242E-01 gl.gl = 0.190E-01
g(Force) = 0.242E-01 g(Stress)= 0.000E+00 ortho = 0.333E-02
gamma = 1.17914
trial = 0.15673
opt step = 0.62692 (harmonic = 0.62749) maximal distance =0.01564721
next E = -112.261046 (d E = -0.00882)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.9391239E-03 (-0.3036850E+00)
number of electron 53.9999943 magnetization 1.9999995
augmentation part 2.4495917 magnetization 0.0648577
free energy = -0.112255127027E+03 energy without entropy= -0.112260924932E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 2) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.5175596E-02 (-0.7643344E-02)
number of electron 53.9999943 magnetization 1.9999995
augmentation part 2.4502356 magnetization 0.0649063
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8383
0.8383
free energy = -0.112260302623E+03 energy without entropy= -0.112266100528E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 3) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) : 0.7619275E-05 (-0.2103455E-03)
number of electron 53.9999943 magnetization 1.9999995
augmentation part 2.4499826 magnetization 0.0649766
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1944
0.9706 1.4182
free energy = -0.112260295004E+03 energy without entropy= -0.112266092909E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 4) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.2303749E-03 (-0.2480786E-03)
number of electron 53.9999943 magnetization 1.9999995
augmentation part 2.4501354 magnetization 0.0649955
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2004
2.0412 0.8428 0.7172
free energy = -0.112260525379E+03 energy without entropy= -0.112266323284E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 5) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.1897224E-03 (-0.3995778E-04)
number of electron 53.9999943 magnetization 1.9999995
augmentation part 2.4501049 magnetization 0.0649958
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1804
2.2371 0.8884 0.8884 0.7078
free energy = -0.112260715101E+03 energy without entropy= -0.112266513006E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 6) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.5232006E-04 (-0.3228619E-04)
number of electron 53.9999943 magnetization 1.9999995
augmentation part 2.4500219 magnetization 0.0649958
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1598
2.3957 0.9827 0.9827 0.7782 0.6595
free energy = -0.112260767421E+03 energy without entropy= -0.112266565327E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 7) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.7160933E-04 (-0.2647093E-05)
number of electron 53.9999943 magnetization 1.9999995
augmentation part 2.4500771 magnetization 0.0649802
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1423
2.3706 0.9108 0.9108 1.0140 1.0140 0.6333
free energy = -0.112260839030E+03 energy without entropy= -0.112266636936E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 8) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.6560959E-04 (-0.5135734E-06)
number of electron 53.9999943 magnetization 1.9999995
augmentation part 2.4500917 magnetization 0.0649777
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1892
2.4663 1.3250 1.3250 0.9407 0.9407 0.7005 0.6261
free energy = -0.112260904640E+03 energy without entropy= -0.112266702545E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 9) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.4755228E-04 (-0.2314340E-06)
number of electron 53.9999943 magnetization 1.9999995
augmentation part 2.4500887 magnetization 0.0649762
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1875
2.5296 1.6833 0.9454 0.9454 1.2220 0.8628 0.6893 0.6224
free energy = -0.112260952192E+03 energy without entropy= -0.112266750098E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 10) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.3150194E-04 (-0.9603895E-07)
number of electron 53.9999943 magnetization 1.9999995
augmentation part 2.4500959 magnetization 0.0649742
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2181
2.5463 2.0080 0.9557 0.9557 1.1943 1.1943 0.8112 0.6805 0.6173
free energy = -0.112260983694E+03 energy without entropy= -0.112266781600E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 11) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.3910196E-04 (-0.1256916E-06)
number of electron 53.9999943 magnetization 1.9999995
augmentation part 2.4501027 magnetization 0.0649732
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3076
2.8757 2.5396 1.4328 1.4328 0.9416 0.9416 0.8195 0.8195 0.6188 0.6539
free energy = -0.112261022796E+03 energy without entropy= -0.112266820702E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 12) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.2186312E-04 (-0.1051749E-06)
number of electron 53.9999943 magnetization 1.9999995
augmentation part 2.4501063 magnetization 0.0649725
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3410
3.3530 2.5094 1.5478 1.5478 0.9489 0.9489 0.9511 0.9511 0.7230 0.6521
0.6183
free energy = -0.112261044659E+03 energy without entropy= -0.112266842565E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 13) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1504497E-04 (-0.6913118E-07)
number of electron 53.9999943 magnetization 1.9999995
augmentation part 2.4501036 magnetization 0.0649721
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4519
4.4209 2.5143 1.8559 1.8559 0.9504 0.9504 1.0796 1.0061 0.8175 0.7056
0.6252 0.6406
free energy = -0.112261059704E+03 energy without entropy= -0.112266857610E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 14) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.8243914E-05 (-0.4522442E-07)
number of electron 53.9999943 magnetization 1.9999995
augmentation part 2.4501036 magnetization 0.0649721
free energy = -0.112261067948E+03 energy without entropy= -0.112266865854E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.0628 2 -59.0255 3 -58.9085 4 -59.6017 5 -59.6994
6 -59.7617 7 -42.8222 8 -42.3657 9 -42.3289 10 -41.8703
11 -41.9659 12 -41.8171 13 -41.8800 14 -41.8802 15 -41.9852
16 -41.9822 17 -42.0329 18 -41.9422 19 -80.4468 20 -80.5651
21 -80.5887
E-fermi : -4.4701 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 -25.6817 1.00000
2 -25.1196 1.00000
3 -24.9845 1.00000
4 -18.9547 1.00000
5 -17.3152 1.00000
6 -16.8077 1.00000
7 -16.5480 1.00000
8 -14.1439 1.00000
9 -13.2584 1.00000
10 -12.0216 1.00000
11 -11.7468 1.00000
12 -11.2752 1.00000
13 -11.1829 1.00000
14 -10.9341 1.00000
15 -10.8358 1.00000
16 -10.7278 1.00000
17 -10.5942 1.00000
18 -10.4739 1.00000
19 -10.3975 1.00000
20 -8.3801 1.00000
21 -7.6636 1.00000
22 -7.4486 1.00000
23 -7.1862 1.00000
24 -7.0239 1.00000
25 -6.9529 1.00000
26 -6.4307 1.00000
27 -5.4346 1.00000
28 -4.6385 1.00000
29 -1.1185 -0.00000
30 -0.5538 -0.00000
31 -0.3671 -0.00000
32 -0.3057 -0.00000
33 -0.0884 -0.00000
34 0.0105 -0.00000
35 0.0743 -0.00000
36 0.1554 -0.00000
37 0.2044 -0.00000
38 0.2488 -0.00000
39 0.2831 -0.00000
40 0.3282 -0.00000
41 0.3493 -0.00000
42 0.3915 -0.00000
43 0.4117 -0.00000
44 0.4782 -0.00000
45 0.5038 -0.00000
46 0.5157 -0.00000
47 0.5647 -0.00000
48 0.5772 -0.00000
49 0.6087 -0.00000
50 0.6248 -0.00000
51 0.6535 -0.00000
52 0.6695 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5692 1.00000
2 -25.0090 1.00000
3 -24.8769 1.00000
4 -18.5568 1.00000
5 -17.2801 1.00000
6 -16.7784 1.00000
7 -16.5219 1.00000
8 -13.6625 1.00000
9 -13.1351 1.00000
10 -11.9513 1.00000
11 -11.6769 1.00000
12 -11.0723 1.00000
13 -10.9602 1.00000
14 -10.9043 1.00000
15 -10.8043 1.00000
16 -10.7017 1.00000
17 -10.5701 1.00000
18 -10.3722 1.00000
19 -10.1616 1.00000
20 -8.0769 1.00000
21 -7.5944 1.00000
22 -7.2963 1.00000
23 -7.1208 1.00000
24 -6.8351 1.00000
25 -6.8220 1.00000
26 -6.3777 1.00000
27 -2.9385 -0.00000
28 -2.9155 -0.00000
29 -0.8351 -0.00000
30 -0.4653 -0.00000
31 -0.2614 -0.00000
32 -0.1923 -0.00000
33 -0.0323 -0.00000
34 0.1161 -0.00000
35 0.1668 -0.00000
36 0.1886 -0.00000
37 0.2775 -0.00000
38 0.3045 -0.00000
39 0.3508 -0.00000
40 0.3697 -0.00000
41 0.4102 -0.00000
42 0.4458 -0.00000
43 0.4743 -0.00000
44 0.5120 -0.00000
45 0.5267 -0.00000
46 0.5556 -0.00000
47 0.6088 -0.00000
48 0.6255 -0.00000
49 0.6567 -0.00000
50 0.6853 -0.00000
51 0.6952 -0.00000
52 0.7087 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.693 27.483 0.001 0.001 0.002 0.002 0.002 0.003
27.483 38.359 0.002 0.002 0.002 0.003 0.003 0.004
0.001 0.002 4.368 0.003 0.000 8.148 0.005 0.001
0.001 0.002 0.003 4.371 0.000 0.005 8.154 0.001
0.002 0.002 0.000 0.000 4.366 0.001 0.001 8.146
0.002 0.003 8.148 0.005 0.001 15.211 0.009 0.001
0.002 0.003 0.005 8.154 0.001 0.009 15.222 0.001
0.003 0.004 0.001 0.001 8.146 0.001 0.001 15.208
pseudopotential strength for first ion, spin component: 2
19.623 27.386 -0.011 -0.020 -0.003 -0.020 -0.037 -0.005
27.386 38.224 -0.015 -0.027 -0.004 -0.028 -0.051 -0.007
-0.011 -0.015 4.340 -0.005 -0.002 8.096 -0.008 -0.003
-0.020 -0.027 -0.005 4.334 -0.002 -0.008 8.087 -0.004
-0.003 -0.004 -0.002 -0.002 4.343 -0.003 -0.004 8.102
-0.020 -0.028 8.096 -0.008 -0.003 15.115 -0.015 -0.005
-0.037 -0.051 -0.008 8.087 -0.004 -0.015 15.097 -0.006
-0.005 -0.007 -0.003 -0.004 8.102 -0.005 -0.006 15.126
total augmentation occupancy for first ion, spin component: 1
10.237 -5.342 -1.526 -2.580 -0.488 0.555 0.928 0.178
-5.342 3.109 1.029 1.743 0.317 -0.331 -0.550 -0.102
-1.526 1.029 4.919 -0.960 -0.310 -1.551 0.387 0.139
-2.580 1.743 -0.960 3.351 -0.472 0.388 -0.934 0.186
-0.488 0.317 -0.310 -0.472 5.630 0.138 0.185 -1.839
0.555 -0.331 -1.551 0.388 0.138 0.520 -0.140 -0.053
0.928 -0.550 0.387 -0.934 0.185 -0.140 0.296 -0.068
0.178 -0.102 0.139 0.186 -1.839 -0.053 -0.068 0.627
total augmentation occupancy for first ion, spin component: 2
0.598 -0.393 -0.006 -0.029 -0.008 -0.014 -0.017 -0.003
-0.393 0.354 0.150 0.275 0.056 -0.007 -0.017 -0.004
-0.006 0.150 0.258 0.251 0.050 -0.054 -0.010 -0.001
-0.029 0.275 0.251 0.547 0.084 -0.011 -0.062 -0.002
-0.008 0.056 0.050 0.084 0.135 -0.001 -0.002 -0.051
-0.014 -0.007 -0.054 -0.011 -0.001 0.016 -0.004 -0.002
-0.017 -0.017 -0.010 -0.062 -0.002 -0.004 0.011 -0.002
-0.003 -0.004 -0.001 -0.002 -0.051 -0.002 -0.002 0.019
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1599.78404 1415.34866 246.84232 167.32734 -351.72099 -302.51781
Hartree 2098.25632 1958.68858 1114.33390 86.50814 -294.30760 -248.12432
E(xc) -214.37165 -214.27645 -215.12319 0.36728 0.07926 0.10348
Local -4251.94405 -3930.56029 -1947.04408 -243.64921 646.48512 548.66290
n-local -86.46112 -90.12634 -95.92040 1.11140 -1.17928 -3.39511
augment 13.37600 14.26659 16.07397 -0.36416 0.01539 0.85802
Kinetic 837.57356 842.92338 876.28585 -11.37748 0.30875 4.17339
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.8427492 -2.7917029 -3.6074789 -0.0767042 -0.3193552 -0.2394593
in kB -0.3795490 -0.3727336 -0.4816517 -0.0102411 -0.0426386 -0.0319714
external PRESSURE = -0.4113114 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.526E+02 -.561E+02 -.117E+03 0.522E+02 0.565E+02 0.118E+03 0.364E+00 -.330E+00 -.125E+01 0.441E-05 -.678E-04 -.846E-04
0.506E+02 0.114E+03 0.108E+02 -.505E+02 -.116E+03 -.934E+01 -.651E-01 0.282E+01 -.139E+01 0.584E-04 0.154E-04 -.505E-04
-.295E+02 -.785E+02 -.285E+02 0.300E+02 0.798E+02 0.287E+02 -.633E+00 -.164E+01 -.289E+00 0.242E-04 -.164E-04 -.698E-04
0.153E+03 0.110E+03 -.923E+02 -.159E+03 -.111E+03 0.945E+02 0.605E+01 0.162E+01 -.214E+01 0.590E-05 -.248E-03 0.521E-05
-.178E+03 -.107E+03 0.301E+02 0.183E+03 0.112E+03 -.308E+02 -.524E+01 -.451E+01 0.629E+00 -.130E-03 -.178E-03 0.400E-04
0.126E+03 -.170E+03 -.200E+02 -.130E+03 0.176E+03 0.215E+02 0.390E+01 -.558E+01 -.150E+01 0.530E-04 -.181E-03 0.140E-04
0.342E+02 0.249E+02 0.391E+02 -.375E+02 -.270E+02 -.433E+02 0.334E+01 0.212E+01 0.423E+01 0.262E-04 -.138E-05 -.865E-05
0.471E+01 -.521E+02 0.266E+02 -.526E+01 0.567E+02 -.296E+02 0.549E+00 -.461E+01 0.292E+01 0.172E-04 -.211E-04 -.727E-05
-.307E+02 -.858E+01 -.464E+02 0.339E+02 0.886E+01 0.511E+02 -.324E+01 -.249E+00 -.459E+01 -.248E-06 -.396E-05 -.313E-04
0.159E+02 0.712E+02 -.397E+02 -.158E+02 -.762E+02 0.423E+02 -.506E-01 0.506E+01 -.254E+01 0.396E-05 -.751E-04 0.110E-04
0.372E+02 -.232E+02 -.639E+02 -.387E+02 0.269E+02 0.676E+02 0.140E+01 -.379E+01 -.375E+01 -.131E-04 -.267E-04 0.380E-04
0.665E+02 0.237E+02 0.349E+02 -.704E+02 -.237E+02 -.390E+02 0.388E+01 0.276E-01 0.406E+01 -.184E-04 -.585E-04 -.249E-04
-.794E+02 0.189E+02 0.209E+01 0.844E+02 -.215E+02 -.189E+01 -.497E+01 0.268E+01 -.172E+00 -.370E-04 -.429E-04 0.106E-04
-.219E+02 -.440E+02 0.618E+02 0.216E+02 0.468E+02 -.666E+02 0.276E+00 -.277E+01 0.484E+01 -.272E-04 -.496E-04 0.203E-04
-.271E+02 -.566E+02 -.445E+02 0.270E+02 0.602E+02 0.485E+02 0.137E+00 -.365E+01 -.414E+01 -.283E-04 -.423E-04 0.811E-05
0.795E+02 -.747E+01 0.380E+01 -.850E+02 0.616E+01 -.412E+01 0.547E+01 0.130E+01 0.363E+00 -.173E-04 -.525E-04 0.103E-04
0.613E+01 -.466E+02 -.629E+02 -.509E+01 0.483E+02 0.679E+02 -.105E+01 -.181E+01 -.512E+01 0.103E-04 -.338E-04 0.349E-04
0.528E+01 -.690E+02 0.412E+02 -.426E+01 0.732E+02 -.448E+02 -.102E+01 -.413E+01 0.366E+01 0.121E-04 -.452E-04 0.704E-05
-.106E+03 0.218E+03 -.215E+02 0.133E+03 -.243E+03 0.119E+02 -.262E+02 0.250E+02 0.955E+01 -.512E-04 -.245E-03 0.928E-04
-.122E+03 0.108E+03 0.988E+02 0.121E+03 -.138E+03 -.115E+03 0.640E+00 0.293E+02 0.166E+02 -.384E-04 -.283E-03 -.332E-04
0.818E+02 -.233E+02 0.142E+03 -.848E+02 0.537E+01 -.168E+03 0.305E+01 0.179E+02 0.255E+02 0.184E-03 -.150E-03 -.242E-03
-----------------------------------------------------------------------------------------------
0.134E+02 -.548E+02 -.454E+02 0.000E+00 -.497E-13 0.568E-13 -.134E+02 0.548E+02 0.455E+02 0.382E-04 -.181E-02 -.259E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.38755 9.60447 10.67945 0.013764 0.069073 -0.067929
23.58237 9.90792 9.27894 0.101442 0.116661 0.037658
24.15952 11.02695 9.64908 -0.066871 -0.260496 -0.087307
4.65553 7.78449 11.46016 -0.036317 -0.115188 0.090477
8.77802 10.50346 9.67972 0.158584 0.115436 -0.031460
4.35794 11.47436 10.24941 -0.034843 0.174074 0.013763
22.95284 9.52589 8.47782 -0.006373 0.044928 0.031623
24.05368 11.95494 9.06934 -0.007269 0.063579 -0.016249
24.79088 11.08462 10.54219 -0.020288 0.033394 0.026412
4.66670 6.80191 11.95518 0.015804 0.038351 -0.015400
4.38585 8.55461 12.20625 -0.072875 -0.100100 -0.000304
3.89414 7.77996 10.66364 0.024665 0.012444 -0.007446
9.74732 9.98239 9.71577 -0.003114 0.036388 0.028018
8.71667 11.05202 8.72397 -0.061702 -0.022796 0.053308
8.73479 11.23078 10.51292 -0.007139 -0.082049 -0.084718
3.29012 11.21645 10.18208 -0.025100 -0.006641 0.034639
4.57614 11.82707 11.27504 -0.004843 -0.020405 -0.114767
4.56121 12.28742 9.53398 -0.003175 0.056549 0.060413
5.95990 8.02363 10.91713 0.056681 0.045038 0.011545
7.74742 9.52596 9.75486 -0.104080 -0.126121 0.070584
5.12684 10.33677 9.89406 0.083049 -0.072118 -0.032858
-----------------------------------------------------------------------------------
total drift: -0.006039 0.000566 0.027826
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.2610679482 eV
energy without entropy= -112.2668658537 energy(sigma->0) = -112.26300058
d Force = 0.4978263E-02[ 0.405E-04, 0.992E-02] d Energy = 0.4993427E-02-0.152E-04
d Force = 0.3119545E+00[ 0.366E+00, 0.258E+00] d Ewald = 0.3119007E+00 0.538E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 1) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1520172E-02 (-0.7567801E-01)
number of electron 53.9999938 magnetization 1.9999995
augmentation part 2.4503091 magnetization 0.0649582
free energy = -0.112262579877E+03 energy without entropy= -0.112268377782E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 2) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.1263795E-02 (-0.1858260E-02)
number of electron 53.9999938 magnetization 1.9999995
augmentation part 2.4498408 magnetization 0.0649507
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8362
0.8362
free energy = -0.112263843672E+03 energy without entropy= -0.112269641577E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 3) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.7311984E-04 (-0.5142410E-04)
number of electron 53.9999938 magnetization 1.9999995
augmentation part 2.4500791 magnetization 0.0649324
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2118
0.9441 1.4796
free energy = -0.112263916792E+03 energy without entropy= -0.112269714697E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 4) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.8736915E-04 (-0.6609069E-04)
number of electron 53.9999938 magnetization 1.9999995
augmentation part 2.4502315 magnetization 0.0649215
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2068
2.1125 0.7539 0.7539
free energy = -0.112264004161E+03 energy without entropy= -0.112269802066E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 5) ---------------------------------------
eigenvalue-minimisations : 280
total energy-change (2. order) :-0.3369377E-04 (-0.9886849E-05)
number of electron 53.9999938 magnetization 1.9999995
augmentation part 2.4501379 magnetization 0.0649230
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1555
2.2924 0.8078 0.8078 0.7139
free energy = -0.112264037854E+03 energy without entropy= -0.112269835760E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 6) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.2060381E-05 (-0.6525329E-05)
number of electron 53.9999938 magnetization 1.9999995
augmentation part 2.4501379 magnetization 0.0649230
free energy = -0.112264039915E+03 energy without entropy= -0.112269837820E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.0573 2 -59.0237 3 -58.9073 4 -59.6004 5 -59.6975
6 -59.7543 7 -42.8117 8 -42.3630 9 -42.3207 10 -41.8848
11 -41.9704 12 -41.8208 13 -41.8875 14 -41.8895 15 -41.9951
16 -41.9797 17 -42.0394 18 -41.9484 19 -80.4399 20 -80.5661
21 -80.5909
E-fermi : -4.4661 XC(G=0): -0.2735 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.6777 1.00000
2 -25.1200 1.00000
3 -24.9712 1.00000
4 -18.9605 1.00000
5 -17.3191 1.00000
6 -16.8122 1.00000
7 -16.5557 1.00000
8 -14.1356 1.00000
9 -13.2590 1.00000
10 -12.0232 1.00000
11 -11.7452 1.00000
12 -11.2762 1.00000
13 -11.1791 1.00000
14 -10.9324 1.00000
15 -10.8343 1.00000
16 -10.7289 1.00000
17 -10.5915 1.00000
18 -10.4701 1.00000
19 -10.3942 1.00000
20 -8.3863 1.00000
21 -7.6707 1.00000
22 -7.4522 1.00000
23 -7.1863 1.00000
24 -7.0292 1.00000
25 -6.9555 1.00000
26 -6.4305 1.00000
27 -5.4312 1.00000
28 -4.6345 1.00000
29 -1.1104 -0.00000
30 -0.5516 -0.00000
31 -0.3649 -0.00000
32 -0.3012 -0.00000
33 -0.0915 -0.00000
34 0.0137 -0.00000
35 0.0789 -0.00000
36 0.1727 -0.00000
37 0.2077 -0.00000
38 0.2574 -0.00000
39 0.2880 -0.00000
40 0.3355 -0.00000
41 0.3676 -0.00000
42 0.4037 -0.00000
43 0.4194 -0.00000
44 0.4807 -0.00000
45 0.5092 -0.00000
46 0.5274 -0.00000
47 0.5762 -0.00000
48 0.5801 -0.00000
49 0.6110 -0.00000
50 0.6405 -0.00000
51 0.6758 -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 -25.5650 1.00000
2 -25.0093 1.00000
3 -24.8638 1.00000
4 -18.5626 1.00000
5 -17.2842 1.00000
6 -16.7830 1.00000
7 -16.5296 1.00000
8 -13.6548 1.00000
9 -13.1358 1.00000
10 -11.9531 1.00000
11 -11.6757 1.00000
12 -11.0681 1.00000
13 -10.9616 1.00000
14 -10.9028 1.00000
15 -10.8028 1.00000
16 -10.7030 1.00000
17 -10.5672 1.00000
18 -10.3687 1.00000
19 -10.1551 1.00000
20 -8.0842 1.00000
21 -7.6009 1.00000
22 -7.3006 1.00000
23 -7.1212 1.00000
24 -6.8367 1.00000
25 -6.8274 1.00000
26 -6.3775 1.00000
27 -2.9333 -0.00000
28 -2.9160 -0.00000
29 -0.8273 -0.00000
30 -0.4727 -0.00000
31 -0.2735 -0.00000
32 -0.1897 -0.00000
33 -0.0253 -0.00000
34 0.1135 -0.00000
35 0.1723 -0.00000
36 0.1956 -0.00000
37 0.2832 -0.00000
38 0.3151 -0.00000
39 0.3573 -0.00000
40 0.3759 -0.00000
41 0.4059 -0.00000
42 0.4511 -0.00000
43 0.4726 -0.00000
44 0.5194 -0.00000
45 0.5323 -0.00000
46 0.5779 -0.00000
47 0.5997 -0.00000
48 0.6279 -0.00000
49 0.6643 -0.00000
50 0.6963 -0.00000
51 0.7046 -0.00000
52 0.7196 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.693 27.482 0.001 0.001 0.002 0.002 0.002 0.003
27.482 38.358 0.002 0.002 0.002 0.003 0.003 0.004
0.001 0.002 4.368 0.003 0.000 8.148 0.005 0.001
0.001 0.002 0.003 4.370 0.000 0.005 8.154 0.001
0.002 0.002 0.000 0.000 4.366 0.001 0.001 8.146
0.002 0.003 8.148 0.005 0.001 15.211 0.009 0.001
0.002 0.003 0.005 8.154 0.001 0.009 15.221 0.001
0.003 0.004 0.001 0.001 8.146 0.001 0.001 15.208
pseudopotential strength for first ion, spin component: 2
19.623 27.385 -0.011 -0.020 -0.003 -0.020 -0.037 -0.005
27.385 38.224 -0.015 -0.027 -0.004 -0.028 -0.051 -0.007
-0.011 -0.015 4.340 -0.005 -0.002 8.096 -0.008 -0.003
-0.020 -0.027 -0.005 4.334 -0.002 -0.008 8.087 -0.004
-0.003 -0.004 -0.002 -0.002 4.343 -0.003 -0.004 8.102
-0.020 -0.028 8.096 -0.008 -0.003 15.115 -0.015 -0.005
-0.037 -0.051 -0.008 8.087 -0.004 -0.015 15.098 -0.006
-0.005 -0.007 -0.003 -0.004 8.102 -0.005 -0.006 15.126
total augmentation occupancy for first ion, spin component: 1
10.248 -5.348 -1.533 -2.579 -0.482 0.558 0.928 0.175
-5.348 3.112 1.035 1.741 0.313 -0.333 -0.550 -0.101
-1.533 1.035 4.910 -0.965 -0.318 -1.547 0.389 0.142
-2.579 1.741 -0.965 3.363 -0.477 0.390 -0.939 0.187
-0.482 0.313 -0.318 -0.477 5.641 0.142 0.187 -1.843
0.558 -0.333 -1.547 0.390 0.142 0.519 -0.140 -0.054
0.928 -0.550 0.389 -0.939 0.187 -0.140 0.298 -0.068
0.175 -0.101 0.142 0.187 -1.843 -0.054 -0.068 0.628
total augmentation occupancy for first ion, spin component: 2
0.599 -0.393 -0.006 -0.030 -0.008 -0.014 -0.017 -0.003
-0.393 0.354 0.151 0.274 0.056 -0.007 -0.017 -0.004
-0.006 0.151 0.260 0.253 0.051 -0.054 -0.010 -0.001
-0.030 0.274 0.253 0.545 0.084 -0.011 -0.062 -0.002
-0.008 0.056 0.051 0.084 0.136 -0.001 -0.002 -0.051
-0.014 -0.007 -0.054 -0.011 -0.001 0.016 -0.004 -0.002
-0.017 -0.017 -0.010 -0.062 -0.002 -0.004 0.011 -0.002
-0.003 -0.004 -0.001 -0.002 -0.051 -0.002 -0.002 0.019
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1598.94785 1414.47010 248.08887 166.90947 -352.28171 -302.85500
Hartree 2097.85599 1957.73928 1115.23956 86.46868 -294.92273 -248.30870
E(xc) -214.38926 -214.28767 -215.13665 0.36593 0.08088 0.10461
Local -4250.83348 -3928.57383 -1949.18599 -243.23739 647.69925 549.16211
n-local -86.45142 -90.18342 -95.93730 1.11266 -1.17685 -3.41252
augment 13.37368 14.25874 16.07010 -0.36672 0.01208 0.85981
Kinetic 837.71708 842.94015 876.38505 -11.34951 0.25725 4.22901
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.8354231 -2.6924852 -3.5322157 -0.0968843 -0.3318354 -0.2206781
in kB -0.3785709 -0.3594866 -0.4716030 -0.0129355 -0.0443049 -0.0294638
external PRESSURE = -0.4032201 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.522E+02 -.564E+02 -.117E+03 0.519E+02 0.568E+02 0.118E+03 0.322E+00 -.369E+00 -.119E+01 0.164E-02 0.603E-03 -.831E-03
0.509E+02 0.114E+03 0.107E+02 -.508E+02 -.117E+03 -.935E+01 -.777E-01 0.280E+01 -.141E+01 0.108E-02 0.205E-02 0.128E-02
-.294E+02 -.787E+02 -.287E+02 0.300E+02 0.801E+02 0.289E+02 -.601E+00 -.160E+01 -.265E+00 -.163E-02 -.201E-02 -.733E-03
0.153E+03 0.110E+03 -.921E+02 -.159E+03 -.112E+03 0.943E+02 0.605E+01 0.169E+01 -.217E+01 -.399E-02 -.669E-02 0.386E-02
-.178E+03 -.107E+03 0.300E+02 0.183E+03 0.112E+03 -.307E+02 -.522E+01 -.452E+01 0.622E+00 0.122E-02 0.254E-03 -.113E-02
0.125E+03 -.170E+03 -.203E+02 -.129E+03 0.176E+03 0.218E+02 0.386E+01 -.558E+01 -.151E+01 0.180E-02 0.256E-02 -.148E-02
0.340E+02 0.249E+02 0.392E+02 -.373E+02 -.270E+02 -.433E+02 0.331E+01 0.211E+01 0.422E+01 0.189E-03 0.154E-03 0.918E-04
0.462E+01 -.521E+02 0.266E+02 -.517E+01 0.567E+02 -.296E+02 0.537E+00 -.460E+01 0.292E+01 -.559E-04 -.317E-03 -.142E-04
-.308E+02 -.860E+01 -.463E+02 0.340E+02 0.889E+01 0.509E+02 -.324E+01 -.252E+00 -.456E+01 -.148E-03 -.194E-03 -.202E-03
0.155E+02 0.715E+02 -.395E+02 -.154E+02 -.766E+02 0.420E+02 -.974E-01 0.509E+01 -.252E+01 -.488E-03 -.159E-03 -.106E-04
0.375E+02 -.231E+02 -.637E+02 -.390E+02 0.267E+02 0.675E+02 0.144E+01 -.378E+01 -.376E+01 -.469E-03 -.464E-03 0.740E-03
0.664E+02 0.237E+02 0.351E+02 -.703E+02 -.237E+02 -.391E+02 0.387E+01 0.257E-01 0.408E+01 -.602E-03 -.100E-02 0.335E-03
-.795E+02 0.188E+02 0.211E+01 0.845E+02 -.214E+02 -.191E+01 -.498E+01 0.267E+01 -.169E+00 -.231E-03 0.351E-03 -.172E-03
-.219E+02 -.440E+02 0.619E+02 0.216E+02 0.468E+02 -.667E+02 0.278E+00 -.277E+01 0.485E+01 0.374E-03 -.187E-03 0.367E-03
-.271E+02 -.566E+02 -.445E+02 0.270E+02 0.602E+02 0.486E+02 0.138E+00 -.366E+01 -.415E+01 0.453E-03 -.192E-03 -.586E-03
0.796E+02 -.743E+01 0.367E+01 -.851E+02 0.611E+01 -.400E+01 0.547E+01 0.130E+01 0.352E+00 0.857E-03 0.628E-03 0.898E-04
0.626E+01 -.465E+02 -.630E+02 -.521E+01 0.483E+02 0.680E+02 -.103E+01 -.182E+01 -.514E+01 -.363E-03 0.154E-03 -.115E-02
0.545E+01 -.691E+02 0.412E+02 -.444E+01 0.733E+02 -.448E+02 -.999E+00 -.416E+01 0.366E+01 0.311E-04 -.803E-03 0.798E-03
-.106E+03 0.216E+03 -.228E+02 0.132E+03 -.241E+03 0.135E+02 -.261E+02 0.249E+02 0.936E+01 0.182E-02 0.834E-02 0.128E-01
-.122E+03 0.109E+03 0.989E+02 0.122E+03 -.139E+03 -.115E+03 0.485E+00 0.295E+02 0.166E+02 0.307E-02 -.950E-02 -.111E-02
0.815E+02 -.232E+02 0.143E+03 -.845E+02 0.525E+01 -.169E+03 0.302E+01 0.179E+02 0.256E+02 0.643E-02 0.132E-01 -.144E-01
-----------------------------------------------------------------------------------------------
0.135E+02 -.548E+02 -.454E+02 0.284E-13 0.462E-13 0.000E+00 -.136E+02 0.548E+02 0.454E+02 0.110E-01 0.679E-02 -.139E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.38897 9.60833 10.67711 -0.021586 0.032425 -0.032580
23.58120 9.90861 9.28027 0.044282 0.028744 -0.023541
24.15787 11.02645 9.64945 0.001443 -0.173472 -0.045099
4.65345 7.78236 11.46305 0.014940 -0.063129 0.029779
8.77751 10.50298 9.67954 0.143204 0.080331 -0.038375
4.36061 11.47559 10.24856 -0.083750 0.165694 0.009008
22.95382 9.52540 8.47639 0.011210 0.059579 0.067055
24.05398 11.95486 9.06935 -0.011180 0.054810 -0.013534
24.79239 11.08490 10.54158 -0.045733 0.028748 0.006867
4.67253 6.79869 11.95225 -0.004699 0.004688 0.012331
4.37674 8.54899 12.20949 -0.054961 -0.095419 0.013165
3.89449 7.77781 10.66453 0.018457 0.001022 -0.011553
9.74738 9.98438 9.71497 0.012156 0.020562 0.031278
8.71566 11.05094 8.72449 -0.069220 -0.009487 0.031671
8.73383 11.22947 10.51248 -0.016822 -0.071432 -0.067466
3.29313 11.21735 10.18303 -0.040695 -0.016931 0.025719
4.57553 11.82815 11.27381 0.026075 -0.022138 -0.082593
4.55982 12.29007 9.53545 0.012118 0.080892 0.033289
5.95866 8.02893 10.92168 0.032512 0.055353 0.033037
7.74834 9.52199 9.75413 -0.056845 -0.093468 0.056316
5.12950 10.33985 9.88939 0.089095 -0.067372 -0.034774
-----------------------------------------------------------------------------------
total drift: -0.006494 0.003256 0.021391
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.2640399148 eV
energy without entropy= -112.2698378203 energy(sigma->0) = -112.26597255
d Force = 0.3024446E-02[ 0.236E-02, 0.369E-02] d Energy = 0.2971967E-02 0.525E-04
d Force = 0.4682933E+00[ 0.486E+00, 0.450E+00] d Ewald = 0.4682863E+00 0.704E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.002972 1 .order -0.003024 -0.003685 -0.002364
(g-gl).g = 0.240E-01 g.g = 0.160E-01 gl.gl = 0.242E-01
g(Force) = 0.160E-01 g(Stress)= 0.000E+00 ortho = 0.861E-04
gamma = 0.99053
trial = 0.22858
opt step = 0.63758 (harmonic = 0.63758) maximal distance =0.01624872
next E = -112.266207 (d E = -0.00514)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.2729904E-02 (-0.2423359E+00)
number of electron 53.9999929 magnetization 1.9999994
augmentation part 2.4503387 magnetization 0.0648991
free energy = -0.112261307950E+03 energy without entropy= -0.112267105855E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 2) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.4213477E-02 (-0.5991444E-02)
number of electron 53.9999929 magnetization 1.9999994
augmentation part 2.4497034 magnetization 0.0648574
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8385
0.8385
free energy = -0.112265521427E+03 energy without entropy= -0.112271319332E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 3) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.1203689E-03 (-0.1466291E-03)
number of electron 53.9999929 magnetization 1.9999994
augmentation part 2.4500327 magnetization 0.0648414
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2084
0.9402 1.4766
free energy = -0.112265641796E+03 energy without entropy= -0.112271439701E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 4) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.2887639E-03 (-0.2181131E-03)
number of electron 53.9999929 magnetization 1.9999994
augmentation part 2.4501573 magnetization 0.0648396
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2002
2.0962 0.7780 0.7264
free energy = -0.112265930559E+03 energy without entropy= -0.112271728465E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 5) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.1107338E-03 (-0.3064357E-04)
number of electron 53.9999929 magnetization 1.9999994
augmentation part 2.4500289 magnetization 0.0648423
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1556
2.2865 0.8175 0.8175 0.7007
free energy = -0.112266041293E+03 energy without entropy= -0.112271839199E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 6) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.1223267E-04 (-0.2155488E-04)
number of electron 53.9999929 magnetization 1.9999994
augmentation part 2.4500057 magnetization 0.0648367
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1478
2.4232 0.9421 0.9421 0.7761 0.6555
free energy = -0.112266053526E+03 energy without entropy= -0.112271851431E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 7) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.4166566E-04 (-0.2086495E-05)
number of electron 53.9999929 magnetization 1.9999994
augmentation part 2.4500309 magnetization 0.0648373
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1424
2.3991 1.0112 1.0112 0.9009 0.9009 0.6310
free energy = -0.112266095192E+03 energy without entropy= -0.112271893097E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 8) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.4832523E-04 (-0.8013436E-06)
number of electron 53.9999929 magnetization 1.9999994
augmentation part 2.4500163 magnetization 0.0648405
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1814
2.4764 1.3097 1.3097 0.9217 0.9217 0.7089 0.6221
free energy = -0.112266143517E+03 energy without entropy= -0.112271941422E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 9) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.2985725E-04 (-0.1827254E-06)
number of electron 53.9999929 magnetization 1.9999994
augmentation part 2.4500185 magnetization 0.0648402
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1806
2.5155 1.4401 1.4401 0.9276 0.9276 0.8622 0.7103 0.6215
free energy = -0.112266173374E+03 energy without entropy= -0.112271971279E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 10) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.2356300E-04 (-0.6985034E-07)
number of electron 53.9999929 magnetization 1.9999994
augmentation part 2.4500223 magnetization 0.0648384
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1943
2.5230 1.5510 1.5303 0.8994 0.8994 1.1802 0.8645 0.6206 0.6802
free energy = -0.112266196937E+03 energy without entropy= -0.112271994842E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 11) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.2477633E-04 (-0.5230951E-07)
number of electron 53.9999929 magnetization 1.9999994
augmentation part 2.4500255 magnetization 0.0648376
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2265
2.5705 2.1842 1.3811 1.3811 0.9009 0.9009 0.8351 0.8351 0.6225 0.6537
free energy = -0.112266221713E+03 energy without entropy= -0.112272019619E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 12) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1589166E-04 (-0.2137552E-07)
number of electron 53.9999929 magnetization 1.9999994
augmentation part 2.4500245 magnetization 0.0648370
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2714
2.7040 2.3861 1.6468 1.6468 0.8937 0.8937 0.8822 0.8822 0.7690 0.6619
0.6188
free energy = -0.112266237605E+03 energy without entropy= -0.112272035510E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 13) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.1675690E-04 (-0.2722920E-07)
number of electron 53.9999929 magnetization 1.9999994
augmentation part 2.4500227 magnetization 0.0648360
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3414
3.4194 2.5451 1.6726 1.6726 0.8943 0.8943 1.0904 1.0904 0.8117 0.7412
0.6453 0.6199
free energy = -0.112266254362E+03 energy without entropy= -0.112272052267E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 14) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1285209E-04 (-0.2354498E-07)
number of electron 53.9999929 magnetization 1.9999994
augmentation part 2.4500236 magnetization 0.0648358
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3884
4.2092 2.5578 1.8792 1.4929 1.4929 0.8910 0.8910 1.0785 0.7987 0.7987
0.6992 0.6203 0.6393
free energy = -0.112266267214E+03 energy without entropy= -0.112272065119E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 15) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.4936345E-05 (-0.1099752E-07)
number of electron 53.9999929 magnetization 1.9999994
augmentation part 2.4500236 magnetization 0.0648358
free energy = -0.112266272150E+03 energy without entropy= -0.112272070056E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.0472 2 -59.0212 3 -58.9060 4 -59.5981 5 -59.6954
6 -59.7436 7 -42.7920 8 -42.3579 9 -42.3055 10 -41.9117
11 -41.9772 12 -41.8263 13 -41.9008 14 -41.9061 15 -42.0123
16 -41.9719 17 -42.0493 18 -41.9589 19 -80.4229 20 -80.5674
21 -80.5941
E-fermi : -4.4576 XC(G=0): -0.2874 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.6693 1.00000
2 -25.1198 1.00000
3 -24.9437 1.00000
4 -18.9715 1.00000
5 -17.3252 1.00000
6 -16.8198 1.00000
7 -16.5688 1.00000
8 -14.1204 1.00000
9 -13.2591 1.00000
10 -12.0252 1.00000
11 -11.7409 1.00000
12 -11.2783 1.00000
13 -11.1717 1.00000
14 -10.9280 1.00000
15 -10.8313 1.00000
16 -10.7302 1.00000
17 -10.5850 1.00000
18 -10.4633 1.00000
19 -10.3868 1.00000
20 -8.3959 1.00000
21 -7.6825 1.00000
22 -7.4569 1.00000
23 -7.1857 1.00000
24 -7.0391 1.00000
25 -6.9587 1.00000
26 -6.4285 1.00000
27 -5.4253 1.00000
28 -4.6260 1.00000
29 -1.0964 -0.00000
30 -0.5561 -0.00000
31 -0.3706 -0.00000
32 -0.3070 -0.00000
33 -0.0909 -0.00000
34 0.0071 -0.00000
35 0.0726 -0.00000
36 0.1554 -0.00000
37 0.2014 -0.00000
38 0.2424 -0.00000
39 0.2793 -0.00000
40 0.3228 -0.00000
41 0.3494 -0.00000
42 0.3805 -0.00000
43 0.4098 -0.00000
44 0.4678 -0.00000
45 0.4886 -0.00000
46 0.5084 -0.00000
47 0.5612 -0.00000
48 0.5724 -0.00000
49 0.6059 -0.00000
50 0.6251 -0.00000
51 0.6602 -0.00000
52 0.6712 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5564 1.00000
2 -25.0093 1.00000
3 -24.8364 1.00000
4 -18.5737 1.00000
5 -17.2907 1.00000
6 -16.7907 1.00000
7 -16.5428 1.00000
8 -13.6406 1.00000
9 -13.1362 1.00000
10 -11.9553 1.00000
11 -11.6721 1.00000
12 -11.0601 1.00000
13 -10.9643 1.00000
14 -10.8987 1.00000
15 -10.8000 1.00000
16 -10.7048 1.00000
17 -10.5603 1.00000
18 -10.3610 1.00000
19 -10.1434 1.00000
20 -8.0960 1.00000
21 -7.6115 1.00000
22 -7.3066 1.00000
23 -7.1208 1.00000
24 -6.8377 1.00000
25 -6.8376 1.00000
26 -6.3755 1.00000
27 -2.9235 -0.00000
28 -2.9172 -0.00000
29 -0.8139 -0.00000
30 -0.4699 -0.00000
31 -0.2695 -0.00000
32 -0.1905 -0.00000
33 -0.0353 -0.00000
34 0.1134 -0.00000
35 0.1674 -0.00000
36 0.1869 -0.00000
37 0.2786 -0.00000
38 0.3030 -0.00000
39 0.3433 -0.00000
40 0.3689 -0.00000
41 0.4065 -0.00000
42 0.4426 -0.00000
43 0.4671 -0.00000
44 0.5134 -0.00000
45 0.5210 -0.00000
46 0.5626 -0.00000
47 0.6026 -0.00000
48 0.6155 -0.00000
49 0.6563 -0.00000
50 0.6813 -0.00000
51 0.6973 -0.00000
52 0.7102 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.692 27.481 0.002 0.001 0.002 0.003 0.002 0.004
27.481 38.356 0.002 0.002 0.003 0.004 0.002 0.005
0.002 0.002 4.368 0.003 0.000 8.148 0.005 0.001
0.001 0.002 0.003 4.370 0.000 0.005 8.153 0.001
0.002 0.003 0.000 0.000 4.366 0.001 0.001 8.146
0.003 0.004 8.148 0.005 0.001 15.211 0.009 0.001
0.002 0.002 0.005 8.153 0.001 0.009 15.221 0.002
0.004 0.005 0.001 0.001 8.146 0.001 0.002 15.208
pseudopotential strength for first ion, spin component: 2
19.622 27.384 -0.011 -0.020 -0.002 -0.020 -0.037 -0.005
27.384 38.222 -0.015 -0.027 -0.003 -0.028 -0.051 -0.006
-0.011 -0.015 4.339 -0.005 -0.002 8.096 -0.008 -0.003
-0.020 -0.027 -0.005 4.334 -0.002 -0.008 8.087 -0.004
-0.002 -0.003 -0.002 -0.002 4.343 -0.003 -0.004 8.102
-0.020 -0.028 8.096 -0.008 -0.003 15.115 -0.015 -0.006
-0.037 -0.051 -0.008 8.087 -0.004 -0.015 15.098 -0.007
-0.005 -0.006 -0.003 -0.004 8.102 -0.006 -0.007 15.126
total augmentation occupancy for first ion, spin component: 1
10.266 -5.358 -1.547 -2.576 -0.471 0.563 0.927 0.170
-5.358 3.118 1.045 1.737 0.307 -0.336 -0.550 -0.098
-1.547 1.045 4.894 -0.973 -0.334 -1.542 0.392 0.148
-2.576 1.737 -0.973 3.383 -0.486 0.393 -0.947 0.190
-0.471 0.307 -0.334 -0.486 5.661 0.147 0.190 -1.850
0.563 -0.336 -1.542 0.393 0.147 0.517 -0.141 -0.056
0.927 -0.550 0.392 -0.947 0.190 -0.141 0.300 -0.069
0.170 -0.098 0.148 0.190 -1.850 -0.056 -0.069 0.631
total augmentation occupancy for first ion, spin component: 2
0.599 -0.393 -0.006 -0.030 -0.008 -0.014 -0.017 -0.003
-0.393 0.354 0.153 0.273 0.057 -0.007 -0.017 -0.003
-0.006 0.153 0.265 0.255 0.052 -0.054 -0.010 -0.001
-0.030 0.273 0.255 0.541 0.085 -0.011 -0.062 -0.002
-0.008 0.057 0.052 0.085 0.137 -0.001 -0.002 -0.051
-0.014 -0.007 -0.054 -0.011 -0.001 0.016 -0.004 -0.002
-0.017 -0.017 -0.010 -0.062 -0.002 -0.004 0.011 -0.002
-0.003 -0.003 -0.001 -0.002 -0.051 -0.002 -0.002 0.019
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1597.38362 1412.86829 250.32766 166.10884 -353.22264 -303.44485
Hartree 2097.07305 1956.02396 1116.85880 86.37619 -295.99235 -248.63233
E(xc) -214.41789 -214.30503 -215.15845 0.36374 0.08382 0.10630
Local -4248.70884 -3924.97886 -1953.03221 -242.42929 649.78254 550.03507
n-local -86.41803 -90.27458 -95.95959 1.11508 -1.17652 -3.44762
augment 13.36835 14.24261 16.06329 -0.37093 0.00622 0.86292
Kinetic 837.96824 842.95755 876.56003 -11.29454 0.16307 4.33060
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.8073506 -2.5219161 -3.3963270 -0.1309233 -0.3558576 -0.1899005
in kB -0.3748228 -0.3367131 -0.4534598 -0.0174802 -0.0475123 -0.0253545
external PRESSURE = -0.3883319 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.517E+02 -.569E+02 -.117E+03 0.513E+02 0.573E+02 0.118E+03 0.242E+00 -.436E+00 -.110E+01 -.159E-04 0.125E-05 0.490E-05
0.515E+02 0.114E+03 0.107E+02 -.515E+02 -.117E+03 -.936E+01 -.962E-01 0.276E+01 -.146E+01 0.869E-04 0.264E-04 -.239E-04
-.294E+02 -.791E+02 -.290E+02 0.300E+02 0.806E+02 0.293E+02 -.547E+00 -.154E+01 -.221E+00 0.484E-04 -.341E-04 -.464E-04
0.152E+03 0.110E+03 -.917E+02 -.158E+03 -.112E+03 0.938E+02 0.604E+01 0.180E+01 -.222E+01 -.777E-04 -.140E-03 0.650E-04
-.177E+03 -.107E+03 0.298E+02 0.182E+03 0.112E+03 -.305E+02 -.518E+01 -.455E+01 0.610E+00 0.540E-04 0.163E-04 -.284E-04
0.125E+03 -.170E+03 -.208E+02 -.129E+03 0.175E+03 0.223E+02 0.380E+01 -.556E+01 -.153E+01 0.542E-04 -.112E-04 -.978E-05
0.337E+02 0.250E+02 0.393E+02 -.369E+02 -.270E+02 -.434E+02 0.326E+01 0.211E+01 0.422E+01 0.222E-04 -.323E-06 -.104E-04
0.446E+01 -.520E+02 0.266E+02 -.500E+01 0.567E+02 -.295E+02 0.517E+00 -.460E+01 0.291E+01 0.184E-04 -.863E-05 -.969E-05
-.309E+02 -.865E+01 -.461E+02 0.341E+02 0.893E+01 0.506E+02 -.325E+01 -.259E+00 -.452E+01 0.154E-04 -.453E-05 -.153E-04
0.148E+02 0.720E+02 -.390E+02 -.147E+02 -.772E+02 0.416E+02 -.182E+00 0.515E+01 -.249E+01 -.226E-04 -.417E-04 0.136E-04
0.381E+02 -.228E+02 -.635E+02 -.396E+02 0.265E+02 0.673E+02 0.151E+01 -.377E+01 -.377E+01 -.216E-04 -.789E-05 0.278E-04
0.662E+02 0.237E+02 0.353E+02 -.700E+02 -.238E+02 -.394E+02 0.386E+01 0.217E-01 0.410E+01 -.367E-04 -.325E-04 -.571E-05
-.796E+02 0.186E+02 0.216E+01 0.847E+02 -.212E+02 -.196E+01 -.501E+01 0.266E+01 -.163E+00 0.149E-04 -.275E-05 -.105E-04
-.219E+02 -.441E+02 0.619E+02 0.215E+02 0.469E+02 -.668E+02 0.282E+00 -.278E+01 0.488E+01 0.160E-04 0.251E-05 -.569E-05
-.271E+02 -.566E+02 -.446E+02 0.269E+02 0.602E+02 0.487E+02 0.139E+00 -.367E+01 -.416E+01 0.707E-05 0.481E-05 -.628E-05
0.797E+02 -.735E+01 0.345E+01 -.852E+02 0.601E+01 -.378E+01 0.548E+01 0.130E+01 0.333E+00 0.185E-04 -.294E-07 0.636E-05
0.650E+01 -.465E+02 -.631E+02 -.542E+01 0.483E+02 0.682E+02 -.995E+00 -.183E+01 -.517E+01 -.197E-05 -.136E-04 -.273E-04
0.577E+01 -.694E+02 0.410E+02 -.477E+01 0.737E+02 -.447E+02 -.964E+00 -.420E+01 0.367E+01 0.187E-05 -.364E-04 0.287E-04
-.104E+03 0.214E+03 -.253E+02 0.130E+03 -.238E+03 0.163E+02 -.260E+02 0.246E+02 0.903E+01 0.137E-03 0.144E-03 0.143E-03
-.123E+03 0.111E+03 0.993E+02 0.123E+03 -.141E+03 -.116E+03 0.214E+00 0.298E+02 0.166E+02 0.315E-04 -.209E-03 0.833E-05
0.811E+02 -.230E+02 0.145E+03 -.839E+02 0.504E+01 -.171E+03 0.297E+01 0.179E+02 0.259E+02 0.768E-04 0.261E-03 -.212E-03
-----------------------------------------------------------------------------------------------
0.139E+02 -.548E+02 -.454E+02 -.853E-13 -.107E-13 0.568E-13 -.139E+02 0.548E+02 0.454E+02 0.426E-03 -.863E-04 -.113E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.39150 9.61522 10.67292 -0.090161 -0.035753 0.029331
23.57912 9.90984 9.28266 -0.054893 -0.128778 -0.131617
24.15492 11.02554 9.65011 0.122192 -0.021255 0.032738
4.64974 7.77855 11.46821 0.103722 0.023405 -0.075065
8.77660 10.50211 9.67920 0.116858 0.017592 -0.047945
4.36540 11.47779 10.24705 -0.170146 0.152655 -0.001599
22.95558 9.52454 8.47384 0.042169 0.086188 0.130582
24.05451 11.95471 9.06938 -0.018415 0.039096 -0.008785
24.79508 11.08540 10.54050 -0.091665 0.020582 -0.028178
4.68295 6.79294 11.94699 -0.039606 -0.050242 0.058232
4.36044 8.53892 12.21529 -0.023692 -0.089729 0.035928
3.89512 7.77396 10.66611 0.007887 -0.019139 -0.019105
9.74751 9.98794 9.71352 0.039165 -0.006420 0.036643
8.71385 11.04900 8.72541 -0.082716 0.014561 -0.006984
8.73211 11.22711 10.51171 -0.033979 -0.052590 -0.037414
3.29851 11.21897 10.18472 -0.066598 -0.034378 0.009416
4.57444 11.83008 11.27161 0.081086 -0.025143 -0.027077
4.55733 12.29480 9.53807 0.038461 0.122880 -0.013344
5.95644 8.03843 10.92982 -0.006518 0.070711 0.070370
7.74998 9.51487 9.75281 0.026142 -0.031275 0.035399
5.13428 10.34536 9.88103 0.100708 -0.052968 -0.041527
-----------------------------------------------------------------------------------
total drift: -0.007772 0.000977 0.016566
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.2662721504 eV
energy without entropy= -112.2720700558 energy(sigma->0) = -112.26820479
d Force = 0.2157732E-02[ 0.857E-04, 0.423E-02] d Energy = 0.2232236E-02-0.745E-04
d Force = 0.9273189E+00[ 0.985E+00, 0.870E+00] d Ewald = 0.9272849E+00 0.339E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 1) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1469241E-02 (-0.7814735E-01)
number of electron 53.9999925 magnetization 1.9999994
augmentation part 2.4499679 magnetization 0.0648838
free energy = -0.112267736455E+03 energy without entropy= -0.112273534360E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 2) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.1380306E-02 (-0.1921368E-02)
number of electron 53.9999925 magnetization 1.9999994
augmentation part 2.4490497 magnetization 0.0648510
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8695
0.8695
free energy = -0.112269116760E+03 energy without entropy= -0.112274914666E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 3) ---------------------------------------
eigenvalue-minimisations : 280
total energy-change (2. order) :-0.8026032E-04 (-0.5451601E-04)
number of electron 53.9999925 magnetization 1.9999994
augmentation part 2.4492715 magnetization 0.0648279
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2010
0.9072 1.4947
free energy = -0.112269197021E+03 energy without entropy= -0.112274994926E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 4) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.3924414E-04 (-0.2722704E-04)
number of electron 53.9999925 magnetization 1.9999994
augmentation part 2.4494401 magnetization 0.0648185
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2855
2.2571 0.8907 0.7086
free energy = -0.112269236265E+03 energy without entropy= -0.112275034170E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 5) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.4957633E-04 (-0.7019443E-05)
number of electron 53.9999925 magnetization 1.9999994
augmentation part 2.4493661 magnetization 0.0648181
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1470
2.3597 0.7571 0.7571 0.7141
free energy = -0.112269285841E+03 energy without entropy= -0.112275083746E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 6) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.8258951E-05 (-0.1783623E-05)
number of electron 53.9999925 magnetization 1.9999994
augmentation part 2.4493661 magnetization 0.0648181
free energy = -0.112269294100E+03 energy without entropy= -0.112275092005E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.0345 2 -59.0225 3 -58.9106 4 -59.5995 5 -59.6879
6 -59.7488 7 -42.8245 8 -42.3438 9 -42.3195 10 -41.9031
11 -41.9718 12 -41.8237 13 -41.9153 14 -41.9170 15 -42.0211
16 -41.9937 17 -42.0703 18 -41.9765 19 -80.4250 20 -80.5502
21 -80.5883
E-fermi : -4.4458 XC(G=0): -0.2779 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.6526 1.00000
2 -25.0898 1.00000
3 -24.9392 1.00000
4 -18.9629 1.00000
5 -17.3287 1.00000
6 -16.8302 1.00000
7 -16.5709 1.00000
8 -14.1405 1.00000
9 -13.2506 1.00000
10 -12.0109 1.00000
11 -11.7400 1.00000
12 -11.2713 1.00000
13 -11.1637 1.00000
14 -10.9267 1.00000
15 -10.8265 1.00000
16 -10.7254 1.00000
17 -10.5842 1.00000
18 -10.4720 1.00000
19 -10.3834 1.00000
20 -8.4008 1.00000
21 -7.6869 1.00000
22 -7.4633 1.00000
23 -7.1835 1.00000
24 -7.0326 1.00000
25 -6.9635 1.00000
26 -6.4297 1.00000
27 -5.4299 1.00000
28 -4.6142 1.00000
29 -1.1090 -0.00000
30 -0.5607 -0.00000
31 -0.3654 -0.00000
32 -0.3013 -0.00000
33 -0.0984 -0.00000
34 0.0081 -0.00000
35 0.0893 -0.00000
36 0.1624 -0.00000
37 0.2111 -0.00000
38 0.2542 -0.00000
39 0.2795 -0.00000
40 0.3309 -0.00000
41 0.3576 -0.00000
42 0.3912 -0.00000
43 0.4086 -0.00000
44 0.4840 -0.00000
45 0.5019 -0.00000
46 0.5250 -0.00000
47 0.5673 -0.00000
48 0.5738 -0.00000
49 0.6069 -0.00000
50 0.6325 -0.00000
51 0.6730 -0.00000
52 0.6789 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5399 1.00000
2 -24.9793 1.00000
3 -24.8319 1.00000
4 -18.5643 1.00000
5 -17.2946 1.00000
6 -16.8015 1.00000
7 -16.5448 1.00000
8 -13.6613 1.00000
9 -13.1277 1.00000
10 -11.9412 1.00000
11 -11.6714 1.00000
12 -11.0525 1.00000
13 -10.9582 1.00000
14 -10.8980 1.00000
15 -10.7958 1.00000
16 -10.7001 1.00000
17 -10.5594 1.00000
18 -10.3573 1.00000
19 -10.1529 1.00000
20 -8.1011 1.00000
21 -7.6164 1.00000
22 -7.3130 1.00000
23 -7.1184 1.00000
24 -6.8419 1.00000
25 -6.8309 1.00000
26 -6.3767 1.00000
27 -2.9189 -0.00000
28 -2.9103 -0.00000
29 -0.8260 -0.00000
30 -0.4755 -0.00000
31 -0.2722 -0.00000
32 -0.1847 -0.00000
33 -0.0301 -0.00000
34 0.1116 -0.00000
35 0.1629 -0.00000
36 0.1979 -0.00000
37 0.2927 -0.00000
38 0.2983 -0.00000
39 0.3571 -0.00000
40 0.3681 -0.00000
41 0.4124 -0.00000
42 0.4575 -0.00000
43 0.4649 -0.00000
44 0.5116 -0.00000
45 0.5271 -0.00000
46 0.5794 -0.00000
47 0.6052 -0.00000
48 0.6110 -0.00000
49 0.6618 -0.00000
50 0.6894 -0.00000
51 0.7041 -0.00000
52 0.7241 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.691 27.479 0.002 0.001 0.002 0.003 0.002 0.003
27.479 38.354 0.002 0.002 0.003 0.004 0.002 0.005
0.002 0.002 4.368 0.003 0.000 8.148 0.005 0.001
0.001 0.002 0.003 4.370 0.000 0.005 8.153 0.001
0.002 0.003 0.000 0.000 4.366 0.001 0.001 8.146
0.003 0.004 8.148 0.005 0.001 15.211 0.009 0.001
0.002 0.002 0.005 8.153 0.001 0.009 15.221 0.002
0.003 0.005 0.001 0.001 8.146 0.001 0.002 15.207
pseudopotential strength for first ion, spin component: 2
19.621 27.383 -0.011 -0.020 -0.003 -0.020 -0.037 -0.005
27.383 38.220 -0.015 -0.027 -0.003 -0.028 -0.051 -0.006
-0.011 -0.015 4.339 -0.005 -0.002 8.096 -0.008 -0.003
-0.020 -0.027 -0.005 4.334 -0.002 -0.008 8.087 -0.004
-0.003 -0.003 -0.002 -0.002 4.343 -0.003 -0.004 8.102
-0.020 -0.028 8.096 -0.008 -0.003 15.115 -0.015 -0.006
-0.037 -0.051 -0.008 8.087 -0.004 -0.015 15.098 -0.006
-0.005 -0.006 -0.003 -0.004 8.102 -0.006 -0.006 15.126
total augmentation occupancy for first ion, spin component: 1
10.298 -5.377 -1.562 -2.569 -0.497 0.568 0.925 0.180
-5.377 3.127 1.055 1.732 0.322 -0.339 -0.549 -0.103
-1.562 1.055 4.912 -0.987 -0.342 -1.549 0.398 0.151
-2.569 1.732 -0.987 3.396 -0.474 0.398 -0.952 0.186
-0.497 0.322 -0.342 -0.474 5.670 0.151 0.185 -1.852
0.568 -0.339 -1.549 0.398 0.151 0.520 -0.143 -0.057
0.925 -0.549 0.398 -0.952 0.185 -0.143 0.302 -0.067
0.180 -0.103 0.151 0.186 -1.852 -0.057 -0.067 0.632
total augmentation occupancy for first ion, spin component: 2
0.600 -0.393 -0.006 -0.029 -0.008 -0.014 -0.017 -0.003
-0.393 0.354 0.153 0.271 0.057 -0.007 -0.017 -0.004
-0.006 0.153 0.267 0.256 0.053 -0.054 -0.010 -0.001
-0.029 0.271 0.256 0.539 0.085 -0.011 -0.062 -0.002
-0.008 0.057 0.053 0.085 0.137 -0.001 -0.002 -0.051
-0.014 -0.007 -0.054 -0.011 -0.001 0.016 -0.004 -0.002
-0.017 -0.017 -0.010 -0.062 -0.002 -0.004 0.011 -0.002
-0.003 -0.004 -0.001 -0.002 -0.051 -0.002 -0.002 0.019
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1596.96613 1410.41762 251.85956 166.19755 -354.65003 -302.91304
Hartree 2096.62298 1954.60464 1117.55587 86.49580 -296.82867 -248.61712
E(xc) -214.41960 -214.30984 -215.15740 0.36440 0.08288 0.10579
Local -4247.81263 -3921.32224 -1955.09808 -242.63266 651.99031 549.59007
n-local -86.40163 -90.23291 -95.97995 1.10407 -1.18755 -3.44822
augment 13.36767 14.23972 16.06243 -0.37380 0.00777 0.86201
Kinetic 837.93526 842.93771 876.59318 -11.29625 0.21035 4.37773
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.7976729 -2.7211428 -3.2202492 -0.1408767 -0.3749321 -0.0427705
in kB -0.3735307 -0.3633128 -0.4299509 -0.0188091 -0.0500590 -0.0057105
external PRESSURE = -0.3889314 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.517E+02 -.573E+02 -.116E+03 0.514E+02 0.577E+02 0.118E+03 0.335E+00 -.445E+00 -.106E+01 -.410E-03 0.108E-02 -.109E-02
0.514E+02 0.114E+03 0.104E+02 -.513E+02 -.117E+03 -.903E+01 -.359E-01 0.281E+01 -.141E+01 -.184E-02 -.264E-02 -.202E-02
-.293E+02 -.787E+02 -.289E+02 0.299E+02 0.802E+02 0.291E+02 -.593E+00 -.154E+01 -.267E+00 0.192E-02 0.893E-03 0.185E-02
0.152E+03 0.110E+03 -.914E+02 -.158E+03 -.112E+03 0.936E+02 0.604E+01 0.183E+01 -.221E+01 -.345E-02 -.405E-02 0.172E-02
-.176E+03 -.107E+03 0.299E+02 0.182E+03 0.111E+03 -.306E+02 -.519E+01 -.455E+01 0.625E+00 0.709E-03 0.658E-03 -.970E-03
0.125E+03 -.169E+03 -.206E+02 -.129E+03 0.174E+03 0.221E+02 0.383E+01 -.557E+01 -.154E+01 -.312E-02 0.669E-02 0.133E-03
0.338E+02 0.250E+02 0.394E+02 -.371E+02 -.271E+02 -.437E+02 0.329E+01 0.213E+01 0.427E+01 0.476E-04 -.634E-04 -.166E-05
0.447E+01 -.520E+02 0.266E+02 -.500E+01 0.565E+02 -.295E+02 0.516E+00 -.458E+01 0.290E+01 0.216E-03 0.372E-03 0.504E-05
-.310E+02 -.870E+01 -.461E+02 0.342E+02 0.898E+01 0.507E+02 -.327E+01 -.270E+00 -.454E+01 0.265E-03 0.128E-03 0.159E-03
0.145E+02 0.721E+02 -.388E+02 -.144E+02 -.773E+02 0.413E+02 -.208E+00 0.515E+01 -.247E+01 -.428E-03 -.555E-03 0.795E-04
0.384E+02 -.226E+02 -.634E+02 -.400E+02 0.262E+02 0.672E+02 0.155E+01 -.374E+01 -.377E+01 -.740E-03 0.231E-03 0.628E-03
0.661E+02 0.237E+02 0.353E+02 -.699E+02 -.238E+02 -.395E+02 0.385E+01 0.244E-01 0.410E+01 -.885E-03 -.479E-03 -.185E-03
-.797E+02 0.185E+02 0.213E+01 0.848E+02 -.212E+02 -.192E+01 -.503E+01 0.266E+01 -.170E+00 -.270E-03 0.546E-03 -.171E-03
-.217E+02 -.441E+02 0.620E+02 0.214E+02 0.470E+02 -.669E+02 0.304E+00 -.279E+01 0.489E+01 0.316E-03 0.649E-04 0.434E-03
-.270E+02 -.566E+02 -.446E+02 0.268E+02 0.603E+02 0.488E+02 0.155E+00 -.367E+01 -.418E+01 0.335E-03 -.311E-04 -.730E-03
0.797E+02 -.716E+01 0.335E+01 -.852E+02 0.580E+01 -.367E+01 0.550E+01 0.133E+01 0.324E+00 -.620E-03 0.113E-02 0.198E-03
0.646E+01 -.464E+02 -.631E+02 -.536E+01 0.482E+02 0.683E+02 -.100E+01 -.183E+01 -.519E+01 -.981E-03 0.106E-02 -.391E-03
0.579E+01 -.694E+02 0.409E+02 -.478E+01 0.737E+02 -.446E+02 -.967E+00 -.422E+01 0.367E+01 -.628E-03 0.655E-03 0.380E-03
-.104E+03 0.213E+03 -.267E+02 0.130E+03 -.237E+03 0.179E+02 -.261E+02 0.244E+02 0.885E+01 -.470E-03 0.125E-01 0.124E-01
-.124E+03 0.112E+03 0.992E+02 0.124E+03 -.142E+03 -.116E+03 0.741E-01 0.299E+02 0.165E+02 0.262E-02 -.801E-02 -.517E-04
0.813E+02 -.238E+02 0.146E+03 -.843E+02 0.627E+01 -.172E+03 0.300E+01 0.176E+02 0.260E+02 0.130E-01 0.402E-02 -.126E-01
-----------------------------------------------------------------------------------------------
0.139E+02 -.546E+02 -.453E+02 -.711E-13 0.107E-13 0.284E-13 -.139E+02 0.546E+02 0.453E+02 0.554E-02 0.142E-01 -.256E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.39136 9.61798 10.67137 -0.041892 -0.027622 0.049224
23.57731 9.90849 9.28183 0.079606 0.019658 -0.000007
24.15534 11.02478 9.65092 0.035163 -0.075061 -0.068458
4.64952 7.77708 11.46955 0.083507 0.007848 -0.065590
8.77791 10.50195 9.67832 0.026975 -0.037784 -0.032424
4.36514 11.48113 10.24631 -0.086694 0.047173 -0.040598
22.95705 9.52541 8.47457 -0.033378 0.041388 0.037463
24.05449 11.95523 9.06926 -0.015049 -0.003921 0.013600
24.79500 11.08595 10.53957 -0.066716 0.012849 0.012597
4.68734 6.78944 11.94535 -0.048056 -0.031935 0.048354
4.35231 8.53277 12.21860 -0.002482 -0.087429 0.033053
3.89553 7.77184 10.66659 0.015533 -0.026219 -0.021087
9.74815 9.98955 9.71338 0.072906 -0.025970 0.031133
8.71175 11.04830 8.72575 -0.076781 0.027028 -0.035446
8.73078 11.22519 10.51077 -0.031915 -0.029970 -0.014733
3.30009 11.21922 10.18566 -0.092274 -0.041053 -0.002514
4.57514 11.83062 11.27016 0.094122 -0.017897 0.007778
4.55672 12.29890 9.53912 0.036532 0.125486 -0.027556
5.95528 8.04402 10.93477 -0.007752 0.043186 0.078257
7.75116 9.51100 9.75271 0.065491 0.009464 0.037211
5.13806 10.34719 9.87642 -0.006846 0.070782 -0.040258
-----------------------------------------------------------------------------------
total drift: -0.010091 0.005222 0.014789
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.2692940999 eV
energy without entropy= -112.2750920053 energy(sigma->0) = -112.27122674
d Force = 0.3091169E-02[ 0.197E-02, 0.421E-02] d Energy = 0.3021950E-02 0.692E-04
d Force = 0.1336216E+01[ 0.135E+01, 0.132E+01] d Ewald = 0.1336208E+01 0.799E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.003022 1 .order -0.003091 -0.004210 -0.001972
(g-gl).g = 0.101E-01 g.g = 0.134E-01 gl.gl = 0.160E-01
g(Force) = 0.134E-01 g(Stress)= 0.000E+00 ortho = 0.210E-03
gamma = 0.62895
trial = 0.31038
opt step = 0.91221 (harmonic = 0.58394) maximal distance =0.01643202
next E = -112.270702 (d E = -0.00443)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.6567487E-02 (-0.2938014E+00)
number of electron 53.9999928 magnetization 1.9999994
augmentation part 2.4491223 magnetization 0.0649142
free energy = -0.112262718354E+03 energy without entropy= -0.112268516259E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 2) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.5378677E-02 (-0.7245419E-02)
number of electron 53.9999928 magnetization 1.9999994
augmentation part 2.4476512 magnetization 0.0648317
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8721
0.8721
free energy = -0.112268097030E+03 energy without entropy= -0.112273894936E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 3) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.2391228E-03 (-0.2020197E-03)
number of electron 53.9999928 magnetization 1.9999994
augmentation part 2.4479104 magnetization 0.0648052
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1985
0.9051 1.4919
free energy = -0.112268336153E+03 energy without entropy= -0.112274134058E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 4) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1391693E-03 (-0.9865787E-04)
number of electron 53.9999929 magnetization 1.9999994
augmentation part 2.4480891 magnetization 0.0647965
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2887
2.2634 0.8966 0.7061
free energy = -0.112268475322E+03 energy without entropy= -0.112274273228E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 5) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.1826497E-03 (-0.2599695E-04)
number of electron 53.9999929 magnetization 1.9999994
augmentation part 2.4479762 magnetization 0.0647895
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1462
2.3635 0.7541 0.7541 0.7132
free energy = -0.112268657972E+03 energy without entropy= -0.112274455877E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 6) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.2726089E-04 (-0.6331873E-05)
number of electron 53.9999929 magnetization 1.9999994
augmentation part 2.4479502 magnetization 0.0647861
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1505
2.4123 0.9830 0.9830 0.7175 0.6569
free energy = -0.112268685233E+03 energy without entropy= -0.112274483138E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 7) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.4314881E-04 (-0.1496352E-05)
number of electron 53.9999929 magnetization 1.9999994
augmentation part 2.4479711 magnetization 0.0647831
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1636
2.3941 1.1638 1.1638 0.8146 0.8146 0.6305
free energy = -0.112268728382E+03 energy without entropy= -0.112274526287E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 8) ---------------------------------------
eigenvalue-minimisations : 196
total energy-change (2. order) :-0.5351111E-04 (-0.4900997E-06)
number of electron 53.9999929 magnetization 1.9999993
augmentation part 2.4479555 magnetization 0.0647830
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2021
2.4632 1.7123 1.0823 0.9303 0.9303 0.6819 0.6141
free energy = -0.112268781893E+03 energy without entropy= -0.112274579798E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 9) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.3330761E-04 (-0.1994578E-06)
number of electron 53.9999929 magnetization 1.9999993
augmentation part 2.4479481 magnetization 0.0647850
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1970
2.5235 1.8334 1.0399 1.0399 0.9131 0.9131 0.6914 0.6217
free energy = -0.112268815200E+03 energy without entropy= -0.112274613106E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 10) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.2803589E-04 (-0.9911361E-07)
number of electron 53.9999929 magnetization 1.9999993
augmentation part 2.4479463 magnetization 0.0647869
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2618
2.6157 2.1309 1.3633 1.3633 0.8888 0.8888 0.8127 0.6746 0.6179
free energy = -0.112268843236E+03 energy without entropy= -0.112274641142E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 11) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.3970518E-04 (-0.1633459E-06)
number of electron 53.9999929 magnetization 1.9999993
augmentation part 2.4479548 magnetization 0.0647864
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2787
2.8391 2.3391 1.4471 1.4471 0.8959 0.8959 0.8270 0.8270 0.6184 0.6504
free energy = -0.112268882942E+03 energy without entropy= -0.112274680847E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 12) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1295045E-04 (-0.5405177E-07)
number of electron 53.9999929 magnetization 1.9999993
augmentation part 2.4479500 magnetization 0.0647859
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3127
3.1038 2.3823 1.6640 1.6640 0.9787 0.9787 0.8498 0.8498 0.7068 0.6367
0.6247
free energy = -0.112268895892E+03 energy without entropy= -0.112274693797E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 13) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1281846E-04 (-0.4311464E-07)
number of electron 53.9999929 magnetization 1.9999993
augmentation part 2.4479438 magnetization 0.0647851
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4071
3.9587 2.5069 1.8196 1.8196 1.1086 1.1086 0.8590 0.8590 0.8609 0.7264
0.6290 0.6290
free energy = -0.112268908710E+03 energy without entropy= -0.112274706616E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 14) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1535617E-04 (-0.5227425E-07)
number of electron 53.9999929 magnetization 1.9999993
augmentation part 2.4479454 magnetization 0.0647853
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4501
4.9937 2.5899 1.9684 1.4562 1.4562 1.1432 0.8679 0.8679 0.7892 0.7892
0.6699 0.6297 0.6297
free energy = -0.112268924067E+03 energy without entropy= -0.112274721972E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 15) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.3666343E-05 (-0.1369437E-07)
number of electron 53.9999929 magnetization 1.9999993
augmentation part 2.4479454 magnetization 0.0647853
free energy = -0.112268927733E+03 energy without entropy= -0.112274725638E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.0089 2 -59.0257 3 -58.9190 4 -59.5993 5 -59.6729
6 -59.7596 7 -42.8915 8 -42.3168 9 -42.3490 10 -41.8855
11 -41.9570 12 -41.8160 13 -41.9394 14 -41.9342 15 -42.0333
16 -42.0363 17 -42.1118 18 -42.0128 19 -80.4230 20 -80.5157
21 -80.5762
E-fermi : -4.4202 XC(G=0): -0.2889 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.6191 1.00000
2 -25.0291 1.00000
3 -24.9250 1.00000
4 -18.9464 1.00000
5 -17.3342 1.00000
6 -16.8492 1.00000
7 -16.5720 1.00000
8 -14.1809 1.00000
9 -13.2319 1.00000
10 -11.9825 1.00000
11 -11.7336 1.00000
12 -11.2583 1.00000
13 -11.1463 1.00000
14 -10.9237 1.00000
15 -10.8153 1.00000
16 -10.7142 1.00000
17 -10.5802 1.00000
18 -10.4890 1.00000
19 -10.3729 1.00000
20 -8.4081 1.00000
21 -7.6933 1.00000
22 -7.4728 1.00000
23 -7.1758 1.00000
24 -7.0202 1.00000
25 -6.9696 1.00000
26 -6.4291 1.00000
27 -5.4394 1.00000
28 -4.5886 1.00000
29 -1.1338 -0.00000
30 -0.5620 -0.00000
31 -0.3615 -0.00000
32 -0.3075 -0.00000
33 -0.0897 -0.00000
34 0.0008 -0.00000
35 0.0782 -0.00000
36 0.1506 -0.00000
37 0.2028 -0.00000
38 0.2492 -0.00000
39 0.2814 -0.00000
40 0.3223 -0.00000
41 0.3465 -0.00000
42 0.3815 -0.00000
43 0.4084 -0.00000
44 0.4662 -0.00000
45 0.4944 -0.00000
46 0.5090 -0.00000
47 0.5571 -0.00000
48 0.5649 -0.00000
49 0.6071 -0.00000
50 0.6293 -0.00000
51 0.6619 -0.00000
52 0.6680 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5067 1.00000
2 -24.9187 1.00000
3 -24.8176 1.00000
4 -18.5461 1.00000
5 -17.3008 1.00000
6 -16.8212 1.00000
7 -16.5459 1.00000
8 -13.7030 1.00000
9 -13.1092 1.00000
10 -11.9132 1.00000
11 -11.6652 1.00000
12 -11.0360 1.00000
13 -10.9470 1.00000
14 -10.8963 1.00000
15 -10.7855 1.00000
16 -10.6891 1.00000
17 -10.5552 1.00000
18 -10.3462 1.00000
19 -10.1710 1.00000
20 -8.1090 1.00000
21 -7.6238 1.00000
22 -7.3227 1.00000
23 -7.1100 1.00000
24 -6.8465 1.00000
25 -6.8181 1.00000
26 -6.3758 1.00000
27 -2.9228 -0.00000
28 -2.8840 -0.00000
29 -0.8506 -0.00000
30 -0.4771 -0.00000
31 -0.2607 -0.00000
32 -0.1932 -0.00000
33 -0.0399 -0.00000
34 0.1083 -0.00000
35 0.1643 -0.00000
36 0.1863 -0.00000
37 0.2837 -0.00000
38 0.2942 -0.00000
39 0.3457 -0.00000
40 0.3643 -0.00000
41 0.4074 -0.00000
42 0.4398 -0.00000
43 0.4694 -0.00000
44 0.5128 -0.00000
45 0.5194 -0.00000
46 0.5580 -0.00000
47 0.5925 -0.00000
48 0.6122 -0.00000
49 0.6569 -0.00000
50 0.6856 -0.00000
51 0.6932 -0.00000
52 0.7128 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.688 27.476 0.001 0.001 0.002 0.002 0.002 0.003
27.476 38.349 0.002 0.002 0.003 0.003 0.002 0.005
0.001 0.002 4.367 0.003 0.000 8.148 0.005 0.001
0.001 0.002 0.003 4.370 0.001 0.005 8.153 0.001
0.002 0.003 0.000 0.001 4.366 0.001 0.001 8.146
0.002 0.003 8.148 0.005 0.001 15.211 0.009 0.001
0.002 0.002 0.005 8.153 0.001 0.009 15.220 0.002
0.003 0.005 0.001 0.001 8.146 0.001 0.002 15.206
pseudopotential strength for first ion, spin component: 2
19.618 27.379 -0.011 -0.019 -0.003 -0.021 -0.036 -0.005
27.379 38.215 -0.015 -0.027 -0.004 -0.029 -0.051 -0.007
-0.011 -0.015 4.339 -0.005 -0.002 8.096 -0.009 -0.003
-0.019 -0.027 -0.005 4.334 -0.002 -0.009 8.087 -0.003
-0.003 -0.004 -0.002 -0.002 4.343 -0.003 -0.003 8.102
-0.021 -0.029 8.096 -0.009 -0.003 15.114 -0.016 -0.006
-0.036 -0.051 -0.009 8.087 -0.003 -0.016 15.097 -0.006
-0.005 -0.007 -0.003 -0.003 8.102 -0.006 -0.006 15.125
total augmentation occupancy for first ion, spin component: 1
10.358 -5.412 -1.591 -2.556 -0.547 0.579 0.921 0.199
-5.412 3.146 1.075 1.721 0.352 -0.346 -0.546 -0.114
-1.591 1.075 4.945 -1.015 -0.357 -1.562 0.409 0.157
-2.556 1.721 -1.015 3.420 -0.451 0.409 -0.961 0.177
-0.547 0.352 -0.357 -0.451 5.685 0.157 0.176 -1.857
0.579 -0.346 -1.562 0.409 0.157 0.525 -0.148 -0.060
0.921 -0.546 0.409 -0.961 0.176 -0.148 0.305 -0.064
0.199 -0.114 0.157 0.177 -1.857 -0.060 -0.064 0.633
total augmentation occupancy for first ion, spin component: 2
0.600 -0.394 -0.005 -0.029 -0.009 -0.015 -0.017 -0.003
-0.394 0.354 0.154 0.269 0.059 -0.007 -0.016 -0.004
-0.005 0.154 0.270 0.257 0.054 -0.054 -0.010 -0.000
-0.029 0.269 0.257 0.534 0.086 -0.011 -0.061 -0.002
-0.009 0.059 0.054 0.086 0.138 -0.001 -0.002 -0.051
-0.015 -0.007 -0.054 -0.011 -0.001 0.016 -0.004 -0.002
-0.017 -0.016 -0.010 -0.061 -0.002 -0.004 0.011 -0.002
-0.003 -0.004 -0.000 -0.002 -0.051 -0.002 -0.002 0.019
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1596.04834 1405.67353 254.85336 166.36236 -357.40371 -301.83761
Hartree 2095.66315 1951.82333 1118.90073 86.71082 -298.41892 -248.57207
E(xc) -214.42119 -214.31706 -215.15445 0.36586 0.08120 0.10445
Local -4245.88084 -3914.19796 -1959.12172 -242.99797 656.22263 548.67465
n-local -86.36666 -90.15316 -96.01818 1.07841 -1.21128 -3.44321
augment 13.36576 14.23441 16.06152 -0.37930 0.01170 0.86016
Kinetic 837.86547 842.88376 876.65433 -11.30244 0.30445 4.46732
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.7818327 -3.1090071 -2.8802650 -0.1622576 -0.4139227 0.2536936
in kB -0.3714158 -0.4150984 -0.3845579 -0.0216638 -0.0552648 0.0338718
external PRESSURE = -0.3903574 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.519E+02 -.581E+02 -.116E+03 0.514E+02 0.586E+02 0.117E+03 0.526E+00 -.455E+00 -.973E+00 -.103E-03 -.841E-04 0.743E-04
0.511E+02 0.113E+03 0.996E+01 -.509E+02 -.115E+03 -.839E+01 0.819E-01 0.288E+01 -.131E+01 0.294E-04 -.347E-04 -.200E-04
-.291E+02 -.781E+02 -.287E+02 0.297E+02 0.794E+02 0.288E+02 -.681E+00 -.153E+01 -.357E+00 0.903E-04 -.495E-05 0.121E-04
0.152E+03 0.111E+03 -.909E+02 -.158E+03 -.113E+03 0.931E+02 0.602E+01 0.190E+01 -.219E+01 0.927E-04 0.406E-04 -.454E-04
-.176E+03 -.106E+03 0.301E+02 0.181E+03 0.111E+03 -.308E+02 -.521E+01 -.456E+01 0.653E+00 0.317E-04 0.117E-03 -.248E-04
0.124E+03 -.167E+03 -.203E+02 -.128E+03 0.172E+03 0.218E+02 0.388E+01 -.559E+01 -.155E+01 -.107E-03 0.212E-03 0.331E-05
0.339E+02 0.251E+02 0.398E+02 -.374E+02 -.273E+02 -.443E+02 0.334E+01 0.216E+01 0.437E+01 0.844E-05 -.283E-05 0.109E-06
0.447E+01 -.518E+02 0.265E+02 -.500E+01 0.563E+02 -.293E+02 0.515E+00 -.454E+01 0.287E+01 0.206E-04 0.369E-05 -.161E-05
-.311E+02 -.881E+01 -.461E+02 0.344E+02 0.910E+01 0.508E+02 -.331E+01 -.291E+00 -.457E+01 0.343E-04 0.954E-06 0.398E-05
0.140E+02 0.723E+02 -.384E+02 -.138E+02 -.774E+02 0.408E+02 -.257E+00 0.515E+01 -.242E+01 -.241E-04 0.372E-05 -.674E-05
0.391E+02 -.221E+02 -.631E+02 -.406E+02 0.257E+02 0.670E+02 0.163E+01 -.368E+01 -.378E+01 -.145E-04 0.110E-04 -.260E-05
0.659E+02 0.238E+02 0.355E+02 -.697E+02 -.239E+02 -.396E+02 0.384E+01 0.292E-01 0.410E+01 -.247E-04 -.110E-05 0.233E-05
-.798E+02 0.184E+02 0.206E+01 0.851E+02 -.211E+02 -.185E+01 -.508E+01 0.267E+01 -.182E+00 0.237E-05 0.186E-05 -.660E-05
-.214E+02 -.442E+02 0.621E+02 0.210E+02 0.471E+02 -.671E+02 0.346E+00 -.281E+01 0.492E+01 -.109E-04 0.247E-04 -.663E-05
-.268E+02 -.566E+02 -.448E+02 0.266E+02 0.603E+02 0.490E+02 0.186E+00 -.368E+01 -.421E+01 -.202E-04 0.252E-04 -.122E-05
0.796E+02 -.680E+01 0.314E+01 -.853E+02 0.538E+01 -.347E+01 0.552E+01 0.137E+01 0.306E+00 -.695E-04 0.379E-04 -.100E-05
0.637E+01 -.462E+02 -.633E+02 -.522E+01 0.480E+02 0.686E+02 -.103E+01 -.182E+01 -.524E+01 -.252E-04 0.429E-04 0.176E-04
0.582E+01 -.695E+02 0.407E+02 -.481E+01 0.739E+02 -.444E+02 -.973E+00 -.425E+01 0.367E+01 -.275E-04 0.525E-04 -.139E-04
-.103E+03 0.210E+03 -.294E+02 0.129E+03 -.234E+03 0.210E+02 -.262E+02 0.241E+02 0.850E+01 -.146E-04 0.420E-03 0.167E-03
-.125E+03 0.113E+03 0.990E+02 0.125E+03 -.143E+03 -.115E+03 -.192E+00 0.300E+02 0.163E+02 -.136E-03 -.197E-03 0.846E-04
0.818E+02 -.255E+02 0.147E+03 -.851E+02 0.864E+01 -.173E+03 0.308E+01 0.172E+02 0.262E+02 0.297E-03 0.538E-04 -.228E-03
-----------------------------------------------------------------------------------------------
0.139E+02 -.542E+02 -.451E+02 -.284E-13 0.995E-13 0.142E-12 -.139E+02 0.542E+02 0.452E+02 0.288E-04 0.723E-03 0.686E-05
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.39108 9.62333 10.66834 0.063185 -0.009081 0.086078
23.57379 9.90589 9.28022 0.342093 0.303265 0.260920
24.15615 11.02333 9.65248 -0.133381 -0.175298 -0.266054
4.64909 7.77424 11.47216 0.045932 -0.020506 -0.040715
8.78046 10.50166 9.67662 -0.146088 -0.145484 -0.002467
4.36463 11.48760 10.24486 0.067623 -0.152532 -0.113957
22.95991 9.52711 8.47600 -0.183776 -0.047458 -0.149674
24.05445 11.95623 9.06903 -0.009014 -0.085871 0.056089
24.79483 11.08701 10.53775 -0.018017 -0.002012 0.092534
4.69583 6.78266 11.94218 -0.064734 0.005689 0.028300
4.33654 8.52085 12.22501 0.039353 -0.086609 0.025004
3.89634 7.76773 10.66750 0.029735 -0.040125 -0.025981
9.74940 9.99265 9.71311 0.137566 -0.063657 0.020352
8.70768 11.04693 8.72641 -0.065956 0.050081 -0.089464
8.72820 11.22148 10.50897 -0.028545 0.012488 0.028103
3.30313 11.21972 10.18750 -0.143177 -0.054219 -0.025567
4.57648 11.83168 11.26734 0.119104 -0.003723 0.075322
4.55554 12.30686 9.54116 0.032254 0.130402 -0.055073
5.95304 8.05486 10.94435 -0.009287 -0.014184 0.094015
7.75344 9.50350 9.75252 0.137254 0.092185 0.043343
5.14540 10.35075 9.86748 -0.212125 0.306650 -0.041109
-----------------------------------------------------------------------------------
total drift: -0.004154 0.019648 0.016006
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.2689277329 eV
energy without entropy= -112.2747256383 energy(sigma->0) = -112.27086037
d Force =-0.3833914E-03[-0.459E-02, 0.382E-02] d Energy =-0.3663670E-03-0.170E-04
d Force = 0.2667910E+01[ 0.272E+01, 0.262E+01] d Ewald = 0.2667860E+01 0.503E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.5484416E-03 (-0.8737771E-01)
number of electron 53.9999925 magnetization 1.9999993
augmentation part 2.4479886 magnetization 0.0647241
free energy = -0.112268375625E+03 energy without entropy= -0.112274173530E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 2) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.1566504E-02 (-0.2161849E-02)
number of electron 53.9999925 magnetization 1.9999993
augmentation part 2.4492620 magnetization 0.0647496
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8633
0.8633
free energy = -0.112269942129E+03 energy without entropy= -0.112275740035E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 3) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.8444338E-04 (-0.6213647E-04)
number of electron 53.9999925 magnetization 1.9999993
augmentation part 2.4488392 magnetization 0.0647927
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1924
0.9028 1.4820
free energy = -0.112270026573E+03 energy without entropy= -0.112275824478E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 4) ---------------------------------------
eigenvalue-minimisations : 260
total energy-change (2. order) :-0.3840629E-04 (-0.3215336E-04)
number of electron 53.9999925 magnetization 1.9999993
augmentation part 2.4485089 magnetization 0.0648128
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2765
2.2404 0.8771 0.7121
free energy = -0.112270064979E+03 energy without entropy= -0.112275862884E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 5) ---------------------------------------
eigenvalue-minimisations : 288
total energy-change (2. order) :-0.5063775E-04 (-0.8098557E-05)
number of electron 53.9999925 magnetization 1.9999993
augmentation part 2.4486336 magnetization 0.0648103
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1474
2.3505 0.7653 0.7653 0.7086
free energy = -0.112270115617E+03 energy without entropy= -0.112275913522E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 6) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1142579E-04 (-0.2055167E-05)
number of electron 53.9999925 magnetization 1.9999993
augmentation part 2.4486763 magnetization 0.0648092
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1499
2.4065 0.9783 0.9783 0.7261 0.6606
free energy = -0.112270127042E+03 energy without entropy= -0.112275924948E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 7) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.1725906E-04 (-0.4185264E-06)
number of electron 53.9999925 magnetization 1.9999993
augmentation part 2.4486748 magnetization 0.0648067
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1639
2.3920 1.1558 1.1558 0.8250 0.8250 0.6301
free energy = -0.112270144301E+03 energy without entropy= -0.112275942207E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 8) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.2149137E-04 (-0.1920292E-06)
number of electron 53.9999925 magnetization 1.9999993
augmentation part 2.4487004 magnetization 0.0648052
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2039
2.4707 1.7143 1.0798 0.9335 0.9335 0.6806 0.6149
free energy = -0.112270165793E+03 energy without entropy= -0.112275963698E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 9) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1097145E-04 (-0.6953702E-07)
number of electron 53.9999925 magnetization 1.9999993
augmentation part 2.4487081 magnetization 0.0648046
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1837
2.5081 1.6951 0.9926 0.9926 0.9889 0.9889 0.6819 0.6218
free energy = -0.112270176764E+03 energy without entropy= -0.112275974670E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 10) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.8207290E-05 (-0.2857646E-07)
number of electron 53.9999925 magnetization 1.9999993
augmentation part 2.4487081 magnetization 0.0648046
free energy = -0.112270184972E+03 energy without entropy= -0.112275982877E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.0219 2 -59.0241 3 -58.9144 4 -59.5982 5 -59.6801
6 -59.7535 7 -42.8552 8 -42.3316 9 -42.3332 10 -41.8945
11 -41.9642 12 -41.8192 13 -41.9246 14 -41.9233 15 -42.0250
16 -42.0131 17 -42.0891 18 -41.9933 19 -80.4225 20 -80.5337
21 -80.5821
E-fermi : -4.4329 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 -25.6360 1.00000
2 -25.0610 1.00000
3 -24.9320 1.00000
4 -18.9554 1.00000
5 -17.3303 1.00000
6 -16.8383 1.00000
7 -16.5703 1.00000
8 -14.1591 1.00000
9 -13.2412 1.00000
10 -11.9970 1.00000
11 -11.7363 1.00000
12 -11.2655 1.00000
13 -11.1550 1.00000
14 -10.9246 1.00000
15 -10.8204 1.00000
16 -10.7193 1.00000
17 -10.5816 1.00000
18 -10.4800 1.00000
19 -10.3777 1.00000
20 -8.4031 1.00000
21 -7.6886 1.00000
22 -7.4669 1.00000
23 -7.1789 1.00000
24 -7.0271 1.00000
25 -6.9653 1.00000
26 -6.4286 1.00000
27 -5.4344 1.00000
28 -4.6013 1.00000
29 -1.1204 -0.00000
30 -0.5454 -0.00000
31 -0.3570 -0.00000
32 -0.3091 -0.00000
33 -0.0758 -0.00000
34 0.0074 -0.00000
35 0.0793 -0.00000
36 0.1564 -0.00000
37 0.2108 -0.00000
38 0.2342 -0.00000
39 0.2875 -0.00000
40 0.3375 -0.00000
41 0.3550 -0.00000
42 0.3884 -0.00000
43 0.4101 -0.00000
44 0.4728 -0.00000
45 0.4946 -0.00000
46 0.5162 -0.00000
47 0.5553 -0.00000
48 0.5688 -0.00000
49 0.6164 -0.00000
50 0.6259 -0.00000
51 0.6614 -0.00000
52 0.6782 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5234 1.00000
2 -24.9506 1.00000
3 -24.8246 1.00000
4 -18.5560 1.00000
5 -17.2965 1.00000
6 -16.8100 1.00000
7 -16.5442 1.00000
8 -13.6805 1.00000
9 -13.1184 1.00000
10 -11.9275 1.00000
11 -11.6678 1.00000
12 -11.0442 1.00000
13 -10.9531 1.00000
14 -10.8965 1.00000
15 -10.7900 1.00000
16 -10.6941 1.00000
17 -10.5568 1.00000
18 -10.3513 1.00000
19 -10.1615 1.00000
20 -8.1037 1.00000
21 -7.6186 1.00000
22 -7.3168 1.00000
23 -7.1135 1.00000
24 -6.8430 1.00000
25 -6.8252 1.00000
26 -6.3754 1.00000
27 -2.9208 -0.00000
28 -2.8978 -0.00000
29 -0.8373 -0.00000
30 -0.4609 -0.00000
31 -0.2521 -0.00000
32 -0.1917 -0.00000
33 -0.0257 -0.00000
34 0.1152 -0.00000
35 0.1764 -0.00000
36 0.1899 -0.00000
37 0.2838 -0.00000
38 0.2958 -0.00000
39 0.3464 -0.00000
40 0.3829 -0.00000
41 0.4159 -0.00000
42 0.4419 -0.00000
43 0.4959 -0.00000
44 0.5345 -0.00000
45 0.5419 -0.00000
46 0.5671 -0.00000
47 0.5994 -0.00000
48 0.6227 -0.00000
49 0.6625 -0.00000
50 0.6790 -0.00000
51 0.7006 -0.00000
52 0.7262 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.689 27.478 0.001 0.001 0.002 0.003 0.002 0.003
27.478 38.351 0.002 0.002 0.003 0.003 0.002 0.005
0.001 0.002 4.367 0.003 0.000 8.148 0.005 0.001
0.001 0.002 0.003 4.370 0.001 0.005 8.153 0.001
0.002 0.003 0.000 0.001 4.366 0.001 0.001 8.146
0.003 0.003 8.148 0.005 0.001 15.211 0.009 0.001
0.002 0.002 0.005 8.153 0.001 0.009 15.220 0.002
0.003 0.005 0.001 0.001 8.146 0.001 0.002 15.207
pseudopotential strength for first ion, spin component: 2
19.620 27.381 -0.011 -0.020 -0.003 -0.021 -0.037 -0.005
27.381 38.217 -0.015 -0.027 -0.004 -0.029 -0.051 -0.007
-0.011 -0.015 4.339 -0.005 -0.002 8.096 -0.009 -0.003
-0.020 -0.027 -0.005 4.334 -0.002 -0.009 8.087 -0.003
-0.003 -0.004 -0.002 -0.002 4.343 -0.003 -0.003 8.102
-0.021 -0.029 8.096 -0.009 -0.003 15.115 -0.016 -0.006
-0.037 -0.051 -0.009 8.087 -0.003 -0.016 15.097 -0.006
-0.005 -0.007 -0.003 -0.003 8.102 -0.006 -0.006 15.125
total augmentation occupancy for first ion, spin component: 1
10.325 -5.393 -1.576 -2.563 -0.519 0.573 0.923 0.189
-5.393 3.136 1.064 1.727 0.336 -0.342 -0.548 -0.108
-1.576 1.064 4.927 -1.000 -0.349 -1.555 0.403 0.153
-2.563 1.727 -1.000 3.407 -0.464 0.403 -0.956 0.182
-0.519 0.336 -0.349 -0.464 5.677 0.153 0.181 -1.855
0.573 -0.342 -1.555 0.403 0.153 0.522 -0.145 -0.058
0.923 -0.548 0.403 -0.956 0.181 -0.145 0.304 -0.066
0.189 -0.108 0.153 0.182 -1.855 -0.058 -0.066 0.633
total augmentation occupancy for first ion, spin component: 2
0.600 -0.394 -0.006 -0.029 -0.008 -0.014 -0.017 -0.003
-0.394 0.354 0.154 0.270 0.058 -0.007 -0.016 -0.004
-0.006 0.154 0.268 0.257 0.053 -0.054 -0.010 -0.001
-0.029 0.270 0.257 0.536 0.086 -0.011 -0.061 -0.002
-0.008 0.058 0.053 0.086 0.137 -0.001 -0.002 -0.051
-0.014 -0.007 -0.054 -0.011 -0.001 0.016 -0.004 -0.002
-0.017 -0.016 -0.010 -0.061 -0.002 -0.004 0.011 -0.002
-0.003 -0.004 -0.001 -0.002 -0.051 -0.002 -0.002 0.019
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1596.56683 1408.26039 253.21621 166.27367 -355.90385 -302.43156
Hartree 2096.19297 1953.34081 1118.16214 86.59427 -297.55541 -248.59741
E(xc) -214.42066 -214.31340 -215.15655 0.36504 0.08218 0.10513
Local -4246.95848 -3918.08425 -1956.91755 -242.80086 653.92081 549.18121
n-local -86.38564 -90.19838 -95.99857 1.09231 -1.19835 -3.44695
augment 13.36687 14.23717 16.06204 -0.37631 0.00944 0.86125
Kinetic 837.90382 842.91313 876.62092 -11.29893 0.25326 4.41841
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.7901350 -2.9004001 -3.0672153 -0.1508223 -0.3919199 0.0900855
in kB -0.3725242 -0.3872463 -0.4095186 -0.0201370 -0.0523271 0.0120277
external PRESSURE = -0.3897630 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.518E+02 -.577E+02 -.116E+03 0.514E+02 0.581E+02 0.117E+03 0.420E+00 -.451E+00 -.102E+01 0.854E-03 -.840E-04 0.303E-04
0.513E+02 0.113E+03 0.102E+02 -.511E+02 -.116E+03 -.874E+01 0.186E-01 0.284E+01 -.136E+01 -.161E-03 0.133E-04 0.353E-04
-.292E+02 -.784E+02 -.288E+02 0.298E+02 0.799E+02 0.290E+02 -.633E+00 -.153E+01 -.308E+00 -.179E-03 0.779E-04 -.555E-05
0.152E+03 0.110E+03 -.912E+02 -.158E+03 -.112E+03 0.933E+02 0.603E+01 0.186E+01 -.220E+01 0.489E-03 0.184E-03 0.297E-03
-.176E+03 -.106E+03 0.300E+02 0.181E+03 0.111E+03 -.307E+02 -.520E+01 -.456E+01 0.637E+00 -.164E-03 -.547E-03 0.137E-03
0.124E+03 -.168E+03 -.205E+02 -.128E+03 0.173E+03 0.220E+02 0.385E+01 -.558E+01 -.154E+01 0.131E-02 -.980E-03 -.158E-03
0.338E+02 0.250E+02 0.396E+02 -.372E+02 -.272E+02 -.440E+02 0.332E+01 0.214E+01 0.431E+01 -.359E-04 0.121E-04 0.614E-05
0.447E+01 -.519E+02 0.266E+02 -.500E+01 0.564E+02 -.294E+02 0.515E+00 -.456E+01 0.289E+01 -.458E-04 0.261E-04 -.142E-04
-.310E+02 -.875E+01 -.461E+02 0.343E+02 0.904E+01 0.507E+02 -.329E+01 -.280E+00 -.455E+01 -.556E-04 0.248E-05 0.636E-05
0.143E+02 0.722E+02 -.386E+02 -.141E+02 -.773E+02 0.411E+02 -.230E+00 0.515E+01 -.245E+01 0.868E-04 0.924E-04 0.561E-04
0.387E+02 -.224E+02 -.633E+02 -.403E+02 0.260E+02 0.671E+02 0.158E+01 -.371E+01 -.377E+01 0.241E-03 -.367E-04 0.248E-04
0.660E+02 0.238E+02 0.354E+02 -.698E+02 -.238E+02 -.395E+02 0.385E+01 0.265E-01 0.410E+01 0.164E-03 0.607E-06 0.330E-04
-.798E+02 0.185E+02 0.209E+01 0.849E+02 -.212E+02 -.189E+01 -.505E+01 0.266E+01 -.175E+00 -.267E-03 -.419E-04 0.335E-04
-.216E+02 -.442E+02 0.620E+02 0.212E+02 0.470E+02 -.670E+02 0.323E+00 -.280E+01 0.490E+01 -.387E-04 -.248E-03 0.180E-03
-.269E+02 -.566E+02 -.447E+02 0.267E+02 0.603E+02 0.489E+02 0.169E+00 -.368E+01 -.420E+01 -.401E-04 -.271E-03 -.674E-04
0.796E+02 -.700E+01 0.325E+01 -.853E+02 0.561E+01 -.358E+01 0.551E+01 0.135E+01 0.316E+00 0.269E-03 -.201E-03 -.509E-04
0.642E+01 -.463E+02 -.632E+02 -.530E+01 0.481E+02 0.685E+02 -.101E+01 -.182E+01 -.521E+01 0.322E-03 -.253E-03 0.562E-05
0.580E+01 -.694E+02 0.408E+02 -.480E+01 0.738E+02 -.445E+02 -.970E+00 -.423E+01 0.367E+01 0.265E-03 -.266E-03 -.421E-04
-.104E+03 0.212E+03 -.279E+02 0.130E+03 -.236E+03 0.193E+02 -.261E+02 0.242E+02 0.869E+01 0.113E-02 0.126E-02 0.435E-03
-.124E+03 0.113E+03 0.991E+02 0.125E+03 -.142E+03 -.115E+03 -.490E-01 0.299E+02 0.164E+02 0.839E-03 -.377E-03 0.634E-04
0.816E+02 -.246E+02 0.146E+03 -.847E+02 0.735E+01 -.172E+03 0.304E+01 0.174E+02 0.261E+02 0.212E-02 -.894E-03 -.444E-03
-----------------------------------------------------------------------------------------------
0.139E+02 -.544E+02 -.452E+02 -.426E-13 0.107E-12 0.284E-13 -.139E+02 0.544E+02 0.452E+02 0.710E-02 -.253E-02 0.561E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.39123 9.62041 10.66999 0.004210 -0.022485 0.065316
23.57571 9.90731 9.28110 0.199428 0.148843 0.117728
24.15571 11.02412 9.65163 -0.041225 -0.120394 -0.158210
4.64933 7.77579 11.47074 0.066679 -0.005032 -0.055807
8.77907 10.50182 9.67755 -0.052252 -0.086961 -0.019001
4.36491 11.48407 10.24565 -0.015743 -0.044441 -0.073295
22.95835 9.52619 8.47522 -0.100894 0.001525 -0.046401
24.05447 11.95568 9.06915 -0.012236 -0.041152 0.032886
24.79492 11.08643 10.53874 -0.044701 0.006103 0.048607
4.69120 6.78636 11.94391 -0.055434 -0.015285 0.039172
4.34515 8.52735 12.22151 0.016135 -0.086234 0.030074
3.89590 7.76997 10.66700 0.021805 -0.032691 -0.023557
9.74872 9.99096 9.71326 0.102059 -0.042878 0.026114
8.70990 11.04768 8.72605 -0.071743 0.037530 -0.060021
8.72961 11.22351 10.50995 -0.030256 -0.010707 0.004520
3.30147 11.21945 10.18650 -0.115472 -0.046845 -0.013065
4.57575 11.83110 11.26888 0.105375 -0.011336 0.038250
4.55618 12.30252 9.54005 0.034580 0.127791 -0.040010
5.95426 8.04895 10.93912 -0.007140 0.016106 0.084624
7.75220 9.50759 9.75263 0.098098 0.049092 0.040354
5.14140 10.34881 9.87236 -0.101273 0.179453 -0.038276
-----------------------------------------------------------------------------------
total drift: -0.008679 0.010767 0.017131
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.2701849716 eV
energy without entropy= -112.2759828769 energy(sigma->0) = -112.27211761
d Force = 0.1273353E-02[ 0.420E-04, 0.250E-02] d Energy = 0.1257239E-02 0.161E-04
d Force =-0.1468099E+01[-0.145E+01,-0.148E+01] d Ewald =-0.1468091E+01-0.781E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 1) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1587067E-02 (-0.7153023E-01)
number of electron 53.9999927 magnetization 1.9999993
augmentation part 2.4490779 magnetization 0.0647846
free energy = -0.112271763831E+03 energy without entropy= -0.112277561737E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1222149E-02 (-0.1663841E-02)
number of electron 53.9999927 magnetization 1.9999993
augmentation part 2.4488014 magnetization 0.0647779
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8822
0.8822
free energy = -0.112272985981E+03 energy without entropy= -0.112278783886E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 3) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.5324974E-04 (-0.4236972E-04)
number of electron 53.9999927 magnetization 1.9999993
augmentation part 2.4488122 magnetization 0.0647556
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2397
0.9197 1.5597
free energy = -0.112273039230E+03 energy without entropy= -0.112278837136E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 4) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.3472128E-04 (-0.2070177E-04)
number of electron 53.9999927 magnetization 1.9999993
augmentation part 2.4489868 magnetization 0.0647412
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2927
2.2426 0.9225 0.7130
free energy = -0.112273073952E+03 energy without entropy= -0.112278871857E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 5) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.4301434E-04 (-0.5654378E-05)
number of electron 53.9999927 magnetization 1.9999993
augmentation part 2.4489336 magnetization 0.0647433
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1748
2.3473 0.8265 0.8265 0.6987
free energy = -0.112273116966E+03 energy without entropy= -0.112278914871E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 6) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1147700E-04 (-0.1247310E-05)
number of electron 53.9999927 magnetization 1.9999993
augmentation part 2.4488912 magnetization 0.0647462
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1911
2.4050 1.0780 1.0780 0.7366 0.6579
free energy = -0.112273128443E+03 energy without entropy= -0.112278926348E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 7) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1481815E-04 (-0.3173567E-06)
number of electron 53.9999927 magnetization 1.9999993
augmentation part 2.4488911 magnetization 0.0647459
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1978
2.3888 1.2436 1.2436 0.8372 0.8372 0.6365
free energy = -0.112273143261E+03 energy without entropy= -0.112278941166E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 8) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1531645E-04 (-0.1163226E-06)
number of electron 53.9999927 magnetization 1.9999993
augmentation part 2.4488854 magnetization 0.0647450
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2307
2.4524 1.7656 1.0009 1.0009 1.0884 0.6846 0.6220
free energy = -0.112273158578E+03 energy without entropy= -0.112278956483E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 9) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.8277973E-05 (-0.3776105E-07)
number of electron 53.9999927 magnetization 1.9999993
augmentation part 2.4488854 magnetization 0.0647450
free energy = -0.112273166856E+03 energy without entropy= -0.112278964761E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.0254 2 -59.0187 3 -58.9108 4 -59.6041 5 -59.6768
6 -59.7565 7 -42.8474 8 -42.3235 9 -42.3286 10 -41.8846
11 -41.9577 12 -41.8189 13 -41.9238 14 -41.9204 15 -42.0222
16 -42.0172 17 -42.0866 18 -41.9906 19 -80.4371 20 -80.5276
21 -80.5782
E-fermi : -4.4314 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 -25.6352 1.00000
2 -25.0515 1.00000
3 -24.9466 1.00000
4 -18.9692 1.00000
5 -17.3280 1.00000
6 -16.8351 1.00000
7 -16.5708 1.00000
8 -14.1509 1.00000
9 -13.2410 1.00000
10 -11.9919 1.00000
11 -11.7442 1.00000
12 -11.2693 1.00000
13 -11.1499 1.00000
14 -10.9267 1.00000
15 -10.8184 1.00000
16 -10.7156 1.00000
17 -10.5866 1.00000
18 -10.4786 1.00000
19 -10.3823 1.00000
20 -8.3993 1.00000
21 -7.6882 1.00000
22 -7.4634 1.00000
23 -7.1770 1.00000
24 -7.0379 1.00000
25 -6.9709 1.00000
26 -6.4304 1.00000
27 -5.4283 1.00000
28 -4.5998 1.00000
29 -1.1039 -0.00000
30 -0.5483 -0.00000
31 -0.3558 -0.00000
32 -0.3067 -0.00000
33 -0.0855 -0.00000
34 0.0083 -0.00000
35 0.0821 -0.00000
36 0.1731 -0.00000
37 0.2054 -0.00000
38 0.2458 -0.00000
39 0.2875 -0.00000
40 0.3418 -0.00000
41 0.3660 -0.00000
42 0.4023 -0.00000
43 0.4101 -0.00000
44 0.4766 -0.00000
45 0.5016 -0.00000
46 0.5157 -0.00000
47 0.5637 -0.00000
48 0.5762 -0.00000
49 0.6155 -0.00000
50 0.6375 -0.00000
51 0.6764 -0.00000
52 0.6798 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5227 1.00000
2 -24.9411 1.00000
3 -24.8389 1.00000
4 -18.5698 1.00000
5 -17.2941 1.00000
6 -16.8067 1.00000
7 -16.5446 1.00000
8 -13.6737 1.00000
9 -13.1182 1.00000
10 -11.9223 1.00000
11 -11.6754 1.00000
12 -11.0389 1.00000
13 -10.9573 1.00000
14 -10.8990 1.00000
15 -10.7887 1.00000
16 -10.6900 1.00000
17 -10.5614 1.00000
18 -10.3557 1.00000
19 -10.1553 1.00000
20 -8.1004 1.00000
21 -7.6184 1.00000
22 -7.3132 1.00000
23 -7.1110 1.00000
24 -6.8485 1.00000
25 -6.8362 1.00000
26 -6.3774 1.00000
27 -2.9210 -0.00000
28 -2.8962 -0.00000
29 -0.8214 -0.00000
30 -0.4697 -0.00000
31 -0.2566 -0.00000
32 -0.1932 -0.00000
33 -0.0257 -0.00000
34 0.1142 -0.00000
35 0.1704 -0.00000
36 0.1953 -0.00000
37 0.2901 -0.00000
38 0.3066 -0.00000
39 0.3498 -0.00000
40 0.3804 -0.00000
41 0.4071 -0.00000
42 0.4436 -0.00000
43 0.4858 -0.00000
44 0.5263 -0.00000
45 0.5389 -0.00000
46 0.5710 -0.00000
47 0.5981 -0.00000
48 0.6288 -0.00000
49 0.6607 -0.00000
50 0.6887 -0.00000
51 0.7078 -0.00000
52 0.7253 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.690 27.478 0.001 0.001 0.002 0.002 0.002 0.003
27.478 38.352 0.002 0.002 0.003 0.003 0.002 0.005
0.001 0.002 4.368 0.003 0.000 8.148 0.005 0.001
0.001 0.002 0.003 4.370 0.001 0.005 8.153 0.001
0.002 0.003 0.000 0.001 4.366 0.001 0.001 8.146
0.002 0.003 8.148 0.005 0.001 15.211 0.009 0.001
0.002 0.002 0.005 8.153 0.001 0.009 15.220 0.002
0.003 0.005 0.001 0.001 8.146 0.001 0.002 15.207
pseudopotential strength for first ion, spin component: 2
19.620 27.381 -0.011 -0.019 -0.003 -0.021 -0.036 -0.005
27.381 38.218 -0.016 -0.027 -0.004 -0.029 -0.051 -0.007
-0.011 -0.016 4.339 -0.005 -0.002 8.096 -0.009 -0.003
-0.019 -0.027 -0.005 4.334 -0.002 -0.009 8.087 -0.003
-0.003 -0.004 -0.002 -0.002 4.343 -0.003 -0.003 8.102
-0.021 -0.029 8.096 -0.009 -0.003 15.115 -0.016 -0.006
-0.036 -0.051 -0.009 8.087 -0.003 -0.016 15.097 -0.006
-0.005 -0.007 -0.003 -0.003 8.102 -0.006 -0.006 15.125
total augmentation occupancy for first ion, spin component: 1
10.314 -5.386 -1.602 -2.537 -0.530 0.583 0.913 0.193
-5.386 3.133 1.081 1.711 0.342 -0.348 -0.541 -0.110
-1.602 1.081 4.937 -1.009 -0.344 -1.559 0.407 0.152
-2.537 1.711 -1.009 3.404 -0.459 0.407 -0.955 0.180
-0.530 0.342 -0.344 -0.459 5.656 0.152 0.179 -1.846
0.583 -0.348 -1.559 0.407 0.152 0.524 -0.147 -0.058
0.913 -0.541 0.407 -0.955 0.179 -0.147 0.303 -0.065
0.193 -0.110 0.152 0.180 -1.846 -0.058 -0.065 0.629
total augmentation occupancy for first ion, spin component: 2
0.600 -0.394 -0.006 -0.029 -0.009 -0.014 -0.017 -0.003
-0.394 0.355 0.155 0.270 0.058 -0.007 -0.016 -0.004
-0.006 0.155 0.270 0.257 0.054 -0.054 -0.010 -0.001
-0.029 0.270 0.257 0.534 0.086 -0.011 -0.061 -0.002
-0.009 0.058 0.054 0.086 0.137 -0.001 -0.002 -0.051
-0.014 -0.007 -0.054 -0.011 -0.001 0.016 -0.004 -0.002
-0.017 -0.016 -0.010 -0.061 -0.002 -0.004 0.011 -0.002
-0.003 -0.004 -0.001 -0.002 -0.051 -0.002 -0.002 0.019
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1596.25315 1407.01321 253.81908 166.89277 -357.27836 -302.11574
Hartree 2095.83044 1952.02926 1118.86427 86.56447 -298.46231 -248.33779
E(xc) -214.41559 -214.31280 -215.15454 0.36600 0.08030 0.10504
Local -4246.24808 -3915.44296 -1958.32041 -243.21119 656.17608 548.61380
n-local -86.40878 -90.17514 -95.99691 1.10187 -1.21545 -3.43360
augment 13.36633 14.23303 16.06483 -0.38125 0.01336 0.86055
Kinetic 837.84053 842.92023 876.66067 -11.34188 0.38816 4.42907
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.8378480 -2.7910274 -3.1188657 -0.0091995 -0.2982290 0.1213385
in kB -0.3788946 -0.3726434 -0.4164147 -0.0012283 -0.0398180 0.0162005
external PRESSURE = -0.3893176 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.516E+02 -.581E+02 -.116E+03 0.512E+02 0.586E+02 0.117E+03 0.468E+00 -.414E+00 -.109E+01 -.762E-03 -.138E-02 0.335E-03
0.515E+02 0.114E+03 0.103E+02 -.514E+02 -.117E+03 -.886E+01 0.570E-02 0.281E+01 -.139E+01 -.182E-03 0.269E-04 0.496E-04
-.296E+02 -.788E+02 -.288E+02 0.302E+02 0.803E+02 0.290E+02 -.607E+00 -.146E+01 -.268E+00 -.139E-03 0.138E-03 0.120E-03
0.152E+03 0.111E+03 -.908E+02 -.158E+03 -.113E+03 0.930E+02 0.603E+01 0.189E+01 -.217E+01 0.707E-03 -.580E-03 -.576E-03
-.176E+03 -.106E+03 0.303E+02 0.181E+03 0.111E+03 -.310E+02 -.520E+01 -.455E+01 0.657E+00 -.199E-03 -.239E-03 0.271E-03
0.124E+03 -.167E+03 -.205E+02 -.128E+03 0.173E+03 0.219E+02 0.389E+01 -.557E+01 -.154E+01 -.121E-03 -.776E-03 0.318E-03
0.338E+02 0.250E+02 0.396E+02 -.372E+02 -.271E+02 -.439E+02 0.331E+01 0.213E+01 0.431E+01 -.339E-04 0.173E-04 0.614E-05
0.447E+01 -.519E+02 0.265E+02 -.499E+01 0.564E+02 -.293E+02 0.513E+00 -.455E+01 0.287E+01 -.365E-04 0.624E-04 0.561E-05
-.310E+02 -.886E+01 -.461E+02 0.342E+02 0.916E+01 0.507E+02 -.328E+01 -.294E+00 -.455E+01 -.590E-05 0.300E-04 0.654E-04
0.141E+02 0.722E+02 -.384E+02 -.139E+02 -.774E+02 0.409E+02 -.243E+00 0.514E+01 -.243E+01 0.121E-03 0.339E-04 -.177E-03
0.390E+02 -.221E+02 -.632E+02 -.406E+02 0.257E+02 0.670E+02 0.162E+01 -.368E+01 -.378E+01 0.705E-04 -.212E-03 -.141E-03
0.659E+02 0.238E+02 0.354E+02 -.697E+02 -.239E+02 -.396E+02 0.384E+01 0.311E-01 0.410E+01 0.194E-03 -.129E-03 0.296E-04
-.798E+02 0.183E+02 0.205E+01 0.850E+02 -.210E+02 -.185E+01 -.506E+01 0.265E+01 -.184E+00 0.451E-04 -.131E-03 0.592E-04
-.214E+02 -.442E+02 0.620E+02 0.210E+02 0.470E+02 -.669E+02 0.342E+00 -.280E+01 0.490E+01 -.420E-04 -.247E-04 -.405E-04
-.269E+02 -.566E+02 -.447E+02 0.267E+02 0.603E+02 0.489E+02 0.181E+00 -.367E+01 -.420E+01 -.627E-04 -.364E-04 0.123E-03
0.796E+02 -.684E+01 0.312E+01 -.852E+02 0.544E+01 -.345E+01 0.551E+01 0.136E+01 0.303E+00 -.533E-05 -.166E-03 0.691E-04
0.634E+01 -.462E+02 -.632E+02 -.521E+01 0.480E+02 0.684E+02 -.103E+01 -.181E+01 -.521E+01 -.493E-04 -.143E-03 0.153E-04
0.580E+01 -.695E+02 0.406E+02 -.481E+01 0.738E+02 -.443E+02 -.972E+00 -.423E+01 0.365E+01 -.511E-04 -.748E-04 0.764E-04
-.104E+03 0.210E+03 -.291E+02 0.130E+03 -.234E+03 0.207E+02 -.262E+02 0.241E+02 0.850E+01 -.394E-03 -.244E-02 -.734E-03
-.124E+03 0.113E+03 0.988E+02 0.125E+03 -.143E+03 -.115E+03 -.968E-01 0.300E+02 0.163E+02 -.166E-02 -.133E-02 0.633E-03
0.811E+02 -.248E+02 0.147E+03 -.842E+02 0.773E+01 -.173E+03 0.294E+01 0.173E+02 0.262E+02 -.576E-03 -.190E-02 0.104E-02
-----------------------------------------------------------------------------------------------
0.140E+02 -.543E+02 -.450E+02 0.171E-12 0.675E-13 -.284E-13 -.140E+02 0.544E+02 0.450E+02 -.318E-02 -.926E-02 0.155E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.39116 9.62258 10.66936 0.032600 0.027864 0.037858
23.57636 9.90781 9.28170 0.111769 0.001334 0.046874
24.15561 11.02211 9.65055 0.038585 0.056145 -0.099211
4.64988 7.77444 11.47128 0.011943 -0.036177 -0.009359
8.77963 10.50071 9.67657 -0.066460 -0.083521 -0.010837
4.36450 11.48650 10.24417 0.021000 -0.052328 -0.068427
22.95850 9.52697 8.47534 -0.089847 0.003399 -0.030013
24.05431 11.95567 9.06942 -0.011956 -0.066334 0.038812
24.79434 11.08698 10.53847 -0.049461 -0.001587 0.038805
4.69442 6.78312 11.94292 -0.057745 0.011408 0.018942
4.33819 8.52098 12.22475 0.034663 -0.084660 0.019128
3.89651 7.76774 10.66715 0.032174 -0.036413 -0.026405
9.75043 9.99188 9.71343 0.096738 -0.040567 0.015521
8.70725 11.04748 8.72567 -0.060587 0.029200 -0.058379
8.72810 11.22171 10.50919 -0.024860 -0.002603 0.009127
3.30155 11.21915 10.18718 -0.109398 -0.038388 -0.021296
4.57755 11.83146 11.26803 0.097826 -0.014331 0.029518
4.55604 12.30756 9.54052 0.017282 0.102902 -0.029532
5.95317 8.05403 10.94441 0.015769 -0.006774 0.073962
7.75433 9.50475 9.75299 0.062295 0.042765 0.059216
5.14358 10.35244 9.86788 -0.102329 0.188665 -0.034306
-----------------------------------------------------------------------------------
total drift: -0.003656 0.019251 0.013898
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.2731668555 eV
energy without entropy= -112.2789647609 energy(sigma->0) = -112.27509949
d Force = 0.2985788E-02[ 0.241E-02, 0.357E-02] d Energy = 0.2981884E-02 0.390E-05
d Force = 0.9579716E+00[ 0.973E+00, 0.943E+00] d Ewald = 0.9579684E+00 0.324E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.002982 1 .order -0.002986 -0.003565 -0.002406
(g-gl).g = 0.157E-01 g.g = 0.154E-01 gl.gl = 0.134E-01
g(Force) = 0.154E-01 g(Stress)= 0.000E+00 ortho =-0.128E-03
gamma = 1.16622
trial = 0.23353
opt step = 0.71841 (harmonic = 0.71841) maximal distance =0.01627240
next E = -112.275669 (d E = -0.00548)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.3679761E-02 (-0.3085380E+00)
number of electron 53.9999939 magnetization 1.9999993
augmentation part 2.4494999 magnetization 0.0646920
free energy = -0.112269478816E+03 energy without entropy= -0.112275276722E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.5339736E-02 (-0.7160690E-02)
number of electron 53.9999939 magnetization 1.9999993
augmentation part 2.4492987 magnetization 0.0646595
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8818
0.8818
free energy = -0.112274818552E+03 energy without entropy= -0.112280616458E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 3) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.1732293E-03 (-0.1847360E-03)
number of electron 53.9999939 magnetization 1.9999993
augmentation part 2.4491073 magnetization 0.0646458
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2392
0.9174 1.5610
free energy = -0.112274991782E+03 energy without entropy= -0.112280789687E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 4) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.1164117E-03 (-0.8417250E-04)
number of electron 53.9999939 magnetization 1.9999993
augmentation part 2.4493040 magnetization 0.0646293
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2928
2.2363 0.9318 0.7103
free energy = -0.112275108193E+03 energy without entropy= -0.112280906099E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 5) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1687809E-03 (-0.2460735E-04)
number of electron 53.9999939 magnetization 1.9999993
augmentation part 2.4492413 magnetization 0.0646236
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1736
2.3502 0.8234 0.8234 0.6973
free energy = -0.112275276974E+03 energy without entropy= -0.112281074880E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 6) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.3594810E-04 (-0.4914626E-05)
number of electron 53.9999939 magnetization 1.9999993
augmentation part 2.4491856 magnetization 0.0646224
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1889
2.4057 1.0781 1.0781 0.7203 0.6624
free energy = -0.112275312922E+03 energy without entropy= -0.112281110828E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 7) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.4883785E-04 (-0.9988890E-06)
number of electron 53.9999939 magnetization 1.9999993
augmentation part 2.4491844 magnetization 0.0646188
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1934
2.3949 1.2482 1.2482 0.8166 0.8166 0.6359
free energy = -0.112275361760E+03 energy without entropy= -0.112281159666E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 8) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.5013760E-04 (-0.3227654E-06)
number of electron 53.9999939 magnetization 1.9999993
augmentation part 2.4491847 magnetization 0.0646187
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2128
2.4620 1.6925 1.1229 0.9601 0.9601 0.6790 0.6131
free energy = -0.112275411898E+03 energy without entropy= -0.112281209803E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 9) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.2720189E-04 (-0.1259627E-06)
number of electron 53.9999939 magnetization 1.9999993
augmentation part 2.4491888 magnetization 0.0646180
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2060
2.4986 1.8006 1.0843 1.0843 1.0018 0.8691 0.6171 0.6922
free energy = -0.112275439100E+03 energy without entropy= -0.112281237005E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 10) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.2452528E-04 (-0.6860913E-07)
number of electron 53.9999939 magnetization 1.9999993
augmentation part 2.4491983 magnetization 0.0646164
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2264
2.5397 1.8615 1.2791 1.2791 0.9962 0.9962 0.7787 0.6899 0.6172
free energy = -0.112275463625E+03 energy without entropy= -0.112281261530E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 11) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.2803340E-04 (-0.5154757E-07)
number of electron 53.9999939 magnetization 1.9999993
augmentation part 2.4491968 magnetization 0.0646150
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2760
2.6300 2.3370 1.5080 1.3077 1.0110 1.0110 0.8433 0.8433 0.6165 0.6520
free energy = -0.112275491658E+03 energy without entropy= -0.112281289564E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 12) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1440052E-04 (-0.2720123E-07)
number of electron 53.9999939 magnetization 1.9999993
augmentation part 2.4491977 magnetization 0.0646144
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2810
2.7176 2.4437 1.5960 1.5960 0.9291 0.9291 0.9532 0.9532 0.7045 0.6518
0.6164
free energy = -0.112275506059E+03 energy without entropy= -0.112281303964E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 13) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1039399E-04 (-0.1839419E-07)
number of electron 53.9999939 magnetization 1.9999993
augmentation part 2.4491984 magnetization 0.0646140
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3910
3.5479 2.5618 1.9063 1.9063 1.0440 1.0440 0.9521 0.8772 0.8772 0.7075
0.6489 0.6190
free energy = -0.112275516453E+03 energy without entropy= -0.112281314358E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 14) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1153252E-04 (-0.2633418E-07)
number of electron 53.9999939 magnetization 1.9999993
augmentation part 2.4491977 magnetization 0.0646135
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3799
4.2771 2.5755 1.8083 1.3336 1.2341 1.2341 0.9261 0.9261 0.9360 0.7159
0.7159 0.6151 0.6412
free energy = -0.112275527985E+03 energy without entropy= -0.112281325891E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 15) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1784850E-05 (-0.6295600E-08)
number of electron 53.9999939 magnetization 1.9999993
augmentation part 2.4491977 magnetization 0.0646135
free energy = -0.112275529770E+03 energy without entropy= -0.112281327676E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.0325 2 -59.0073 3 -58.9033 4 -59.6180 5 -59.6676
6 -59.7628 7 -42.8313 8 -42.3070 9 -42.3190 10 -41.8649
11 -41.9437 12 -41.8197 13 -41.9197 14 -41.9119 15 -42.0143
16 -42.0256 17 -42.0811 18 -41.9847 19 -80.4684 20 -80.5136
21 -80.5702
E-fermi : -4.4279 XC(G=0): -0.2856 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.6350 1.00000
2 -25.0307 1.00000
3 -24.9738 1.00000
4 -18.9979 1.00000
5 -17.3225 1.00000
6 -16.8280 1.00000
7 -16.5708 1.00000
8 -14.1338 1.00000
9 -13.2407 1.00000
10 -11.9820 1.00000
11 -11.7587 1.00000
12 -11.2775 1.00000
13 -11.1394 1.00000
14 -10.9306 1.00000
15 -10.8140 1.00000
16 -10.7058 1.00000
17 -10.5965 1.00000
18 -10.4753 1.00000
19 -10.3904 1.00000
20 -8.3906 1.00000
21 -7.6870 1.00000
22 -7.4556 1.00000
23 -7.1730 1.00000
24 -7.0605 1.00000
25 -6.9814 1.00000
26 -6.4336 1.00000
27 -5.4153 1.00000
28 -4.5963 1.00000
29 -1.0696 -0.00000
30 -0.5575 -0.00000
31 -0.3571 -0.00000
32 -0.3105 -0.00000
33 -0.0911 -0.00000
34 0.0009 -0.00000
35 0.0772 -0.00000
36 0.1587 -0.00000
37 0.2027 -0.00000
38 0.2382 -0.00000
39 0.2812 -0.00000
40 0.3310 -0.00000
41 0.3528 -0.00000
42 0.3889 -0.00000
43 0.4026 -0.00000
44 0.4717 -0.00000
45 0.4914 -0.00000
46 0.5081 -0.00000
47 0.5572 -0.00000
48 0.5638 -0.00000
49 0.6075 -0.00000
50 0.6240 -0.00000
51 0.6638 -0.00000
52 0.6730 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5229 1.00000
2 -24.9204 1.00000
3 -24.8653 1.00000
4 -18.5984 1.00000
5 -17.2885 1.00000
6 -16.7996 1.00000
7 -16.5443 1.00000
8 -13.6595 1.00000
9 -13.1178 1.00000
10 -11.9122 1.00000
11 -11.6892 1.00000
12 -11.0280 1.00000
13 -10.9660 1.00000
14 -10.9034 1.00000
15 -10.7855 1.00000
16 -10.6796 1.00000
17 -10.5702 1.00000
18 -10.3634 1.00000
19 -10.1422 1.00000
20 -8.0929 1.00000
21 -7.6180 1.00000
22 -7.3055 1.00000
23 -7.1057 1.00000
24 -6.8594 1.00000
25 -6.8592 1.00000
26 -6.3812 1.00000
27 -2.9217 -0.00000
28 -2.8932 -0.00000
29 -0.7881 -0.00000
30 -0.4744 -0.00000
31 -0.2538 -0.00000
32 -0.1937 -0.00000
33 -0.0394 -0.00000
34 0.1099 -0.00000
35 0.1684 -0.00000
36 0.1851 -0.00000
37 0.2859 -0.00000
38 0.2940 -0.00000
39 0.3450 -0.00000
40 0.3742 -0.00000
41 0.4080 -0.00000
42 0.4401 -0.00000
43 0.4863 -0.00000
44 0.5210 -0.00000
45 0.5304 -0.00000
46 0.5649 -0.00000
47 0.5959 -0.00000
48 0.6213 -0.00000
49 0.6502 -0.00000
50 0.6781 -0.00000
51 0.6990 -0.00000
52 0.7164 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.690 27.479 0.001 0.001 0.002 0.002 0.002 0.003
27.479 38.353 0.001 0.002 0.003 0.002 0.002 0.005
0.001 0.001 4.368 0.003 0.000 8.148 0.005 0.001
0.001 0.002 0.003 4.370 0.001 0.005 8.153 0.001
0.002 0.003 0.000 0.001 4.366 0.001 0.001 8.145
0.002 0.002 8.148 0.005 0.001 15.212 0.009 0.001
0.002 0.002 0.005 8.153 0.001 0.009 15.220 0.002
0.003 0.005 0.001 0.001 8.145 0.001 0.002 15.206
pseudopotential strength for first ion, spin component: 2
19.620 27.382 -0.012 -0.019 -0.003 -0.022 -0.036 -0.005
27.382 38.219 -0.016 -0.027 -0.004 -0.030 -0.051 -0.007
-0.012 -0.016 4.339 -0.005 -0.002 8.096 -0.009 -0.003
-0.019 -0.027 -0.005 4.334 -0.002 -0.009 8.087 -0.003
-0.003 -0.004 -0.002 -0.002 4.342 -0.003 -0.003 8.102
-0.022 -0.030 8.096 -0.009 -0.003 15.115 -0.016 -0.006
-0.036 -0.051 -0.009 8.087 -0.003 -0.016 15.097 -0.006
-0.005 -0.007 -0.003 -0.003 8.102 -0.006 -0.006 15.125
total augmentation occupancy for first ion, spin component: 1
10.289 -5.372 -1.656 -2.482 -0.552 0.603 0.891 0.201
-5.372 3.125 1.116 1.676 0.355 -0.360 -0.528 -0.115
-1.656 1.116 4.956 -1.029 -0.334 -1.566 0.415 0.148
-2.482 1.676 -1.029 3.399 -0.449 0.415 -0.954 0.176
-0.552 0.355 -0.334 -0.449 5.610 0.148 0.175 -1.828
0.603 -0.360 -1.566 0.415 0.148 0.527 -0.150 -0.056
0.891 -0.528 0.415 -0.954 0.175 -0.150 0.303 -0.063
0.201 -0.115 0.148 0.176 -1.828 -0.056 -0.063 0.622
total augmentation occupancy for first ion, spin component: 2
0.600 -0.395 -0.008 -0.029 -0.009 -0.014 -0.017 -0.002
-0.395 0.356 0.158 0.269 0.059 -0.008 -0.016 -0.004
-0.008 0.158 0.274 0.259 0.055 -0.055 -0.010 -0.001
-0.029 0.269 0.259 0.528 0.086 -0.011 -0.061 -0.002
-0.009 0.059 0.055 0.086 0.137 -0.001 -0.002 -0.050
-0.014 -0.008 -0.055 -0.011 -0.001 0.016 -0.004 -0.002
-0.017 -0.016 -0.010 -0.061 -0.002 -0.004 0.011 -0.002
-0.002 -0.004 -0.001 -0.002 -0.050 -0.002 -0.002 0.019
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1595.49234 1404.42701 255.08276 168.20297 -360.11256 -301.43002
Hartree 2094.99563 1949.29774 1120.32249 86.49467 -300.31360 -247.79103
E(xc) -214.40307 -214.30912 -215.14838 0.36816 0.07634 0.10483
Local -4244.58312 -3909.94653 -1961.24512 -244.06883 660.80198 547.40396
n-local -86.45630 -90.12095 -95.98714 1.12352 -1.25139 -3.40826
augment 13.36524 14.22498 16.06992 -0.39121 0.02155 0.85929
Kinetic 837.70035 842.92192 876.73440 -11.43289 0.66892 4.45067
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9447902 -2.5607920 -3.2269290 0.2963919 -0.1087614 0.1894401
in kB -0.3931730 -0.3419036 -0.4308427 0.0395727 -0.0145213 0.0252930
external PRESSURE = -0.3886398 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.513E+02 -.590E+02 -.114E+03 0.509E+02 0.595E+02 0.116E+03 0.560E+00 -.358E+00 -.122E+01 -.194E-03 -.127E-03 0.638E-04
0.521E+02 0.115E+03 0.105E+02 -.522E+02 -.118E+03 -.912E+01 -.223E-01 0.273E+01 -.145E+01 -.339E-04 0.938E-05 0.261E-04
-.303E+02 -.795E+02 -.288E+02 0.310E+02 0.812E+02 0.290E+02 -.552E+00 -.129E+01 -.183E+00 -.340E-04 -.767E-05 0.186E-04
0.153E+03 0.111E+03 -.901E+02 -.159E+03 -.113E+03 0.923E+02 0.602E+01 0.194E+01 -.211E+01 0.486E-04 -.134E-03 -.183E-04
-.176E+03 -.106E+03 0.309E+02 0.181E+03 0.111E+03 -.316E+02 -.519E+01 -.454E+01 0.699E+00 0.217E-04 0.245E-04 0.373E-04
0.125E+03 -.167E+03 -.204E+02 -.129E+03 0.172E+03 0.219E+02 0.395E+01 -.553E+01 -.153E+01 -.181E-05 -.103E-03 0.119E-05
0.339E+02 0.250E+02 0.396E+02 -.372E+02 -.271E+02 -.439E+02 0.330E+01 0.212E+01 0.430E+01 -.474E-05 0.744E-05 0.117E-04
0.446E+01 -.520E+02 0.263E+02 -.498E+01 0.564E+02 -.290E+02 0.508E+00 -.454E+01 0.283E+01 -.687E-05 0.878E-05 0.412E-05
-.309E+02 -.910E+01 -.461E+02 0.341E+02 0.940E+01 0.507E+02 -.325E+01 -.323E+00 -.453E+01 -.128E-05 0.428E-05 0.102E-04
0.138E+02 0.723E+02 -.381E+02 -.135E+02 -.774E+02 0.404E+02 -.268E+00 0.511E+01 -.240E+01 -.410E-05 -.455E-04 -.429E-05
0.396E+02 -.216E+02 -.630E+02 -.413E+02 0.251E+02 0.668E+02 0.170E+01 -.360E+01 -.379E+01 -.764E-05 -.206E-04 0.632E-05
0.657E+02 0.239E+02 0.356E+02 -.695E+02 -.240E+02 -.397E+02 0.384E+01 0.407E-01 0.409E+01 -.154E-04 -.403E-04 -.106E-04
-.798E+02 0.181E+02 0.195E+01 0.850E+02 -.207E+02 -.175E+01 -.506E+01 0.263E+01 -.201E+00 -.240E-04 -.218E-04 0.110E-04
-.211E+02 -.443E+02 0.620E+02 0.207E+02 0.471E+02 -.669E+02 0.382E+00 -.281E+01 0.488E+01 -.185E-04 -.161E-04 0.224E-04
-.267E+02 -.567E+02 -.448E+02 0.265E+02 0.604E+02 0.490E+02 0.206E+00 -.367E+01 -.421E+01 -.235E-04 -.181E-04 0.191E-05
0.795E+02 -.651E+01 0.285E+01 -.851E+02 0.509E+01 -.316E+01 0.550E+01 0.140E+01 0.276E+00 -.114E-04 -.223E-04 0.767E-05
0.617E+01 -.459E+02 -.632E+02 -.504E+01 0.477E+02 0.684E+02 -.105E+01 -.178E+01 -.520E+01 -.117E-04 -.200E-04 0.652E-05
0.580E+01 -.695E+02 0.402E+02 -.484E+01 0.738E+02 -.438E+02 -.976E+00 -.424E+01 0.360E+01 -.114E-04 -.243E-04 0.125E-04
-.103E+03 0.207E+03 -.317E+02 0.130E+03 -.231E+03 0.237E+02 -.264E+02 0.237E+02 0.809E+01 -.517E-04 -.130E-03 0.108E-03
-.124E+03 0.115E+03 0.980E+02 0.125E+03 -.145E+03 -.114E+03 -.200E+00 0.303E+02 0.161E+02 -.454E-04 -.213E-03 0.105E-03
0.802E+02 -.253E+02 0.148E+03 -.831E+02 0.851E+01 -.175E+03 0.275E+01 0.170E+02 0.264E+02 -.374E-04 -.368E-04 -.955E-04
-----------------------------------------------------------------------------------------------
0.143E+02 -.542E+02 -.444E+02 0.995E-13 0.114E-12 0.568E-13 -.143E+02 0.543E+02 0.445E+02 -.468E-03 -.925E-03 0.326E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.39100 9.62707 10.66805 0.088178 0.117417 -0.017192
23.57772 9.90885 9.28294 -0.074323 -0.311268 -0.101630
24.15542 11.01792 9.64832 0.208282 0.430915 0.026150
4.65104 7.77165 11.47242 -0.099527 -0.098729 0.086651
8.78080 10.49839 9.67452 -0.093551 -0.073015 0.006248
4.36366 11.49154 10.24110 0.095230 -0.064484 -0.058166
22.95883 9.52861 8.47559 -0.066701 0.007956 0.003884
24.05399 11.95565 9.06997 -0.010967 -0.117413 0.050521
24.79314 11.08812 10.53790 -0.059030 -0.016789 0.018124
4.70110 6.77638 11.94085 -0.061844 0.068515 -0.022799
4.32375 8.50776 12.23148 0.075713 -0.085145 -0.008196
3.89778 7.76311 10.66746 0.054618 -0.042783 -0.032514
9.75399 9.99380 9.71378 0.085580 -0.034985 -0.006453
8.70174 11.04707 8.72488 -0.037039 0.012591 -0.054734
8.72497 11.21797 10.50759 -0.013429 0.014953 0.018556
3.30171 11.21852 10.18860 -0.096018 -0.019876 -0.038604
4.58128 11.83218 11.26628 0.082214 -0.019689 0.010858
4.55573 12.31802 9.54150 -0.017946 0.051835 -0.007745
5.95089 8.06460 10.95539 0.059253 -0.055829 0.045989
7.75877 9.49886 9.75376 -0.013945 0.030225 0.098782
5.14811 10.35999 9.85859 -0.104750 0.205597 -0.017732
-----------------------------------------------------------------------------------
total drift: -0.000382 0.018652 0.008784
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.2755297703 eV
energy without entropy= -112.2813276756 energy(sigma->0) = -112.27746241
d Force = 0.2340081E-02[-0.316E-03, 0.500E-02] d Energy = 0.2362915E-02-0.228E-04
d Force = 0.2083285E+01[ 0.215E+01, 0.202E+01] d Ewald = 0.2083263E+01 0.218E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 1) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.1402238E-02 (-0.3965801E-01)
number of electron 53.9999942 magnetization 1.9999993
augmentation part 2.4492456 magnetization 0.0645929
free energy = -0.112276930224E+03 energy without entropy= -0.112282728129E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 2) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.7026344E-03 (-0.9307561E-03)
number of electron 53.9999943 magnetization 1.9999993
augmentation part 2.4489285 magnetization 0.0646017
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8676
0.8676
free energy = -0.112277632858E+03 energy without entropy= -0.112283430763E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 3) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.7175462E-05 (-0.2040649E-04)
number of electron 53.9999943 magnetization 1.9999993
augmentation part 2.4489463 magnetization 0.0646130
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2558
0.9161 1.5955
free energy = -0.112277640034E+03 energy without entropy= -0.112283437939E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 4) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) : 0.3713222E-05 (-0.1683162E-04)
number of electron 53.9999943 magnetization 1.9999993
augmentation part 2.4491398 magnetization 0.0646050
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2701
2.2272 0.9137 0.6693
free energy = -0.112277636320E+03 energy without entropy= -0.112283434226E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 5) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.3324003E-04 (-0.3743123E-05)
number of electron 53.9999943 magnetization 1.9999993
augmentation part 2.4491126 magnetization 0.0646053
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1321
2.3067 0.7557 0.7557 0.7106
free energy = -0.112277669560E+03 energy without entropy= -0.112283467466E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 6) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.8233875E-05 (-0.1119408E-05)
number of electron 53.9999943 magnetization 1.9999993
augmentation part 2.4491126 magnetization 0.0646053
free energy = -0.112277677794E+03 energy without entropy= -0.112283475700E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.0385 2 -59.0102 3 -58.9033 4 -59.6207 5 -59.6682
6 -59.7636 7 -42.8343 8 -42.3175 9 -42.3213 10 -41.8650
11 -41.9424 12 -41.8207 13 -41.9143 14 -41.9068 15 -42.0105
16 -42.0183 17 -42.0729 18 -41.9773 19 -80.4762 20 -80.5148
21 -80.5691
E-fermi : -4.4291 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 -25.6368 1.00000
2 -25.0333 1.00000
3 -24.9799 1.00000
4 -18.9927 1.00000
5 -17.3194 1.00000
6 -16.8220 1.00000
7 -16.5713 1.00000
8 -14.1399 1.00000
9 -13.2422 1.00000
10 -11.9824 1.00000
11 -11.7626 1.00000
12 -11.2793 1.00000
13 -11.1365 1.00000
14 -10.9316 1.00000
15 -10.8138 1.00000
16 -10.7043 1.00000
17 -10.5989 1.00000
18 -10.4727 1.00000
19 -10.3932 1.00000
20 -8.3860 1.00000
21 -7.6861 1.00000
22 -7.4505 1.00000
23 -7.1734 1.00000
24 -7.0557 1.00000
25 -6.9830 1.00000
26 -6.4350 1.00000
27 -5.4235 1.00000
28 -4.5974 1.00000
29 -1.0771 -0.00000
30 -0.5521 -0.00000
31 -0.3512 -0.00000
32 -0.3097 -0.00000
33 -0.0867 -0.00000
34 0.0063 -0.00000
35 0.0871 -0.00000
36 0.1611 -0.00000
37 0.2203 -0.00000
38 0.2453 -0.00000
39 0.2815 -0.00000
40 0.3309 -0.00000
41 0.3602 -0.00000
42 0.4017 -0.00000
43 0.4105 -0.00000
44 0.4878 -0.00000
45 0.5073 -0.00000
46 0.5198 -0.00000
47 0.5568 -0.00000
48 0.5699 -0.00000
49 0.6142 -0.00000
50 0.6238 -0.00000
51 0.6655 -0.00000
52 0.6733 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5247 1.00000
2 -24.9230 1.00000
3 -24.8712 1.00000
4 -18.5935 1.00000
5 -17.2852 1.00000
6 -16.7934 1.00000
7 -16.5448 1.00000
8 -13.6652 1.00000
9 -13.1193 1.00000
10 -11.9124 1.00000
11 -11.6928 1.00000
12 -11.0250 1.00000
13 -10.9675 1.00000
14 -10.9043 1.00000
15 -10.7856 1.00000
16 -10.6778 1.00000
17 -10.5723 1.00000
18 -10.3661 1.00000
19 -10.1418 1.00000
20 -8.0889 1.00000
21 -7.6170 1.00000
22 -7.3005 1.00000
23 -7.1056 1.00000
24 -6.8611 1.00000
25 -6.8541 1.00000
26 -6.3827 1.00000
27 -2.9252 -0.00000
28 -2.8948 -0.00000
29 -0.7950 -0.00000
30 -0.4685 -0.00000
31 -0.2558 -0.00000
32 -0.1828 -0.00000
33 -0.0273 -0.00000
34 0.1123 -0.00000
35 0.1659 -0.00000
36 0.1930 -0.00000
37 0.2891 -0.00000
38 0.2939 -0.00000
39 0.3560 -0.00000
40 0.3885 -0.00000
41 0.4175 -0.00000
42 0.4513 -0.00000
43 0.4842 -0.00000
44 0.5188 -0.00000
45 0.5392 -0.00000
46 0.5677 -0.00000
47 0.5984 -0.00000
48 0.6169 -0.00000
49 0.6606 -0.00000
50 0.6863 -0.00000
51 0.6980 -0.00000
52 0.7364 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.691 27.479 0.001 0.001 0.002 0.002 0.002 0.003
27.479 38.354 0.001 0.001 0.003 0.002 0.002 0.005
0.001 0.001 4.368 0.003 0.000 8.149 0.005 0.001
0.001 0.001 0.003 4.370 0.001 0.005 8.153 0.001
0.002 0.003 0.000 0.001 4.366 0.001 0.001 8.145
0.002 0.002 8.149 0.005 0.001 15.212 0.009 0.001
0.002 0.002 0.005 8.153 0.001 0.009 15.220 0.002
0.003 0.005 0.001 0.001 8.145 0.001 0.002 15.206
pseudopotential strength for first ion, spin component: 2
19.621 27.382 -0.012 -0.019 -0.003 -0.022 -0.036 -0.005
27.382 38.220 -0.016 -0.027 -0.004 -0.031 -0.051 -0.007
-0.012 -0.016 4.339 -0.005 -0.002 8.096 -0.009 -0.003
-0.019 -0.027 -0.005 4.334 -0.002 -0.009 8.087 -0.003
-0.003 -0.004 -0.002 -0.002 4.342 -0.003 -0.003 8.101
-0.022 -0.031 8.096 -0.009 -0.003 15.115 -0.016 -0.006
-0.036 -0.051 -0.009 8.087 -0.003 -0.016 15.097 -0.006
-0.005 -0.007 -0.003 -0.003 8.101 -0.006 -0.006 15.124
total augmentation occupancy for first ion, spin component: 1
10.268 -5.360 -1.670 -2.463 -0.544 0.608 0.884 0.197
-5.360 3.119 1.126 1.665 0.350 -0.363 -0.524 -0.113
-1.670 1.126 4.950 -1.032 -0.332 -1.565 0.416 0.147
-2.463 1.665 -1.032 3.395 -0.452 0.417 -0.952 0.177
-0.544 0.350 -0.332 -0.452 5.593 0.147 0.176 -1.821
0.608 -0.363 -1.565 0.417 0.147 0.526 -0.150 -0.056
0.884 -0.524 0.416 -0.952 0.176 -0.150 0.302 -0.064
0.197 -0.113 0.147 0.177 -1.821 -0.056 -0.064 0.620
total augmentation occupancy for first ion, spin component: 2
0.600 -0.395 -0.008 -0.030 -0.009 -0.014 -0.017 -0.003
-0.395 0.356 0.159 0.269 0.059 -0.008 -0.016 -0.004
-0.008 0.159 0.275 0.259 0.055 -0.055 -0.010 -0.001
-0.030 0.269 0.259 0.526 0.086 -0.011 -0.061 -0.002
-0.009 0.059 0.055 0.086 0.137 -0.001 -0.002 -0.050
-0.014 -0.008 -0.055 -0.011 -0.001 0.016 -0.004 -0.002
-0.017 -0.016 -0.010 -0.061 -0.002 -0.004 0.011 -0.002
-0.003 -0.004 -0.001 -0.002 -0.050 -0.002 -0.002 0.019
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1595.00502 1403.29188 255.50807 168.11044 -361.25018 -301.24856
Hartree 2094.50844 1948.26739 1120.63421 86.38131 -300.94968 -247.53373
E(xc) -214.38902 -214.29768 -215.13686 0.36762 0.07422 0.10512
Local -4243.60223 -3907.79172 -1961.99135 -243.87199 662.46979 546.94596
n-local -86.46247 -90.11997 -95.98096 1.13326 -1.25748 -3.42096
augment 13.36706 14.22603 16.07435 -0.39241 0.02530 0.85994
Kinetic 837.58282 842.86142 876.70485 -11.44894 0.79082 4.46777
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0462228 -2.6184977 -3.2435566 0.2792904 -0.0972142 0.1755375
in kB -0.4067158 -0.3496081 -0.4330627 0.0372894 -0.0129795 0.0234369
external PRESSURE = -0.3964622 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.510E+02 -.592E+02 -.114E+03 0.505E+02 0.597E+02 0.115E+03 0.529E+00 -.358E+00 -.127E+01 0.194E-02 -.148E-02 0.501E-03
0.520E+02 0.115E+03 0.103E+02 -.520E+02 -.118E+03 -.889E+01 -.446E-03 0.275E+01 -.144E+01 -.963E-03 -.134E-02 -.101E-02
-.303E+02 -.792E+02 -.285E+02 0.310E+02 0.809E+02 0.287E+02 -.573E+00 -.133E+01 -.174E+00 0.879E-03 0.210E-02 -.219E-03
0.152E+03 0.112E+03 -.898E+02 -.159E+03 -.114E+03 0.919E+02 0.602E+01 0.197E+01 -.209E+01 -.127E-02 -.451E-02 0.186E-02
-.176E+03 -.106E+03 0.312E+02 0.181E+03 0.111E+03 -.319E+02 -.518E+01 -.454E+01 0.714E+00 -.184E-02 -.229E-02 0.369E-03
0.125E+03 -.167E+03 -.204E+02 -.129E+03 0.172E+03 0.219E+02 0.396E+01 -.552E+01 -.153E+01 0.178E-02 -.175E-03 -.105E-02
0.339E+02 0.249E+02 0.396E+02 -.373E+02 -.270E+02 -.439E+02 0.331E+01 0.211E+01 0.430E+01 -.680E-04 -.427E-04 -.266E-04
0.451E+01 -.520E+02 0.263E+02 -.504E+01 0.565E+02 -.291E+02 0.516E+00 -.455E+01 0.283E+01 0.515E-04 0.230E-03 -.983E-05
-.309E+02 -.910E+01 -.462E+02 0.341E+02 0.941E+01 0.508E+02 -.325E+01 -.323E+00 -.454E+01 0.120E-03 0.241E-03 0.774E-04
0.136E+02 0.724E+02 -.379E+02 -.134E+02 -.774E+02 0.403E+02 -.278E+00 0.511E+01 -.239E+01 -.901E-04 0.135E-03 -.203E-03
0.398E+02 -.214E+02 -.630E+02 -.415E+02 0.249E+02 0.667E+02 0.172E+01 -.358E+01 -.380E+01 0.778E-04 -.659E-03 0.174E-03
0.657E+02 0.239E+02 0.356E+02 -.694E+02 -.240E+02 -.397E+02 0.384E+01 0.428E-01 0.409E+01 0.441E-04 -.746E-03 0.314E-03
-.798E+02 0.180E+02 0.192E+01 0.850E+02 -.206E+02 -.173E+01 -.506E+01 0.261E+01 -.207E+00 -.104E-03 -.432E-03 0.895E-04
-.210E+02 -.443E+02 0.619E+02 0.206E+02 0.471E+02 -.668E+02 0.393E+00 -.281E+01 0.487E+01 -.114E-03 -.205E-03 -.450E-04
-.267E+02 -.567E+02 -.448E+02 0.265E+02 0.604E+02 0.490E+02 0.212E+00 -.367E+01 -.421E+01 -.142E-03 -.282E-03 0.103E-03
0.795E+02 -.641E+01 0.275E+01 -.850E+02 0.500E+01 -.306E+01 0.548E+01 0.140E+01 0.265E+00 -.359E-03 -.245E-03 -.386E-04
0.612E+01 -.458E+02 -.632E+02 -.499E+01 0.476E+02 0.684E+02 -.106E+01 -.177E+01 -.519E+01 0.167E-03 0.673E-04 0.208E-03
0.583E+01 -.696E+02 0.400E+02 -.489E+01 0.739E+02 -.436E+02 -.974E+00 -.424E+01 0.358E+01 0.329E-03 -.235E-04 -.176E-03
-.103E+03 0.206E+03 -.326E+02 0.130E+03 -.230E+03 0.247E+02 -.265E+02 0.236E+02 0.792E+01 0.586E-03 0.280E-02 0.123E-01
-.124E+03 0.116E+03 0.977E+02 0.125E+03 -.146E+03 -.114E+03 -.237E+00 0.304E+02 0.160E+02 0.515E-02 -.683E-02 0.222E-02
0.797E+02 -.251E+02 0.149E+03 -.824E+02 0.837E+01 -.175E+03 0.264E+01 0.169E+02 0.265E+02 0.259E-02 0.937E-02 -.110E-01
-----------------------------------------------------------------------------------------------
0.144E+02 -.542E+02 -.443E+02 0.426E-13 0.107E-12 -.284E-13 -.145E+02 0.542E+02 0.443E+02 0.877E-02 -.433E-02 0.439E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.39133 9.62915 10.66752 0.070506 0.130682 -0.030234
23.57787 9.90784 9.28292 -0.028845 -0.230697 -0.069614
24.15627 11.01836 9.64766 0.164058 0.331170 0.021348
4.65101 7.77025 11.47320 -0.116252 -0.095513 0.094238
8.78080 10.49727 9.67384 -0.075739 -0.055717 0.007918
4.36378 11.49301 10.23978 0.082487 -0.042473 -0.040330
22.95864 9.52921 8.47570 -0.076154 -0.001306 -0.009827
24.05383 11.95513 9.07038 -0.013336 -0.089877 0.029180
24.79246 11.08844 10.53778 -0.047877 -0.015988 0.026589
4.70315 6.77435 11.94004 -0.061542 0.065344 -0.026519
4.31908 8.50280 12.23378 0.084190 -0.079054 -0.010887
3.89846 7.76132 10.66743 0.059521 -0.044543 -0.033633
9.75560 9.99431 9.71388 0.063870 -0.025731 -0.014891
8.69967 11.04699 8.72437 -0.029104 -0.000289 -0.043449
8.72383 11.21674 10.50712 -0.009114 0.016024 0.016022
3.30134 11.21822 10.18892 -0.070574 -0.006334 -0.042220
4.58293 11.83235 11.26572 0.073166 -0.022774 -0.003511
4.55555 12.32187 9.54180 -0.030982 0.032598 0.002063
5.95036 8.06801 10.95941 0.065649 -0.054997 0.038657
7.76025 9.49694 9.75446 -0.037176 0.019236 0.102313
5.14922 10.36351 9.85528 -0.066752 0.170239 -0.013211
-----------------------------------------------------------------------------------
total drift: -0.001676 0.016395 0.007318
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.2776777942 eV
energy without entropy= -112.2834756996 energy(sigma->0) = -112.27961043
d Force = 0.2198586E-02[ 0.194E-02, 0.246E-02] d Energy = 0.2148024E-02 0.506E-04
d Force = 0.1197190E+01[ 0.120E+01, 0.119E+01] d Ewald = 0.1197189E+01 0.576E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.002148 1 .order -0.002199 -0.002458 -0.001939
(g-gl).g = 0.284E-01 g.g = 0.282E-01 gl.gl = 0.154E-01
g(Force) = 0.282E-01 g(Stress)= 0.000E+00 ortho =-0.652E-03
gamma = 1.84480
trial = 0.09118
opt step = 0.36471 (harmonic = 0.43193) maximal distance =0.01604890
next E = -112.281352 (d E = -0.00582)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.3656934E-02 (-0.3571119E+00)
number of electron 53.9999953 magnetization 1.9999993
augmentation part 2.4489831 magnetization 0.0645272
free energy = -0.112274012627E+03 energy without entropy= -0.112279810532E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 2) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.6514290E-02 (-0.8365648E-02)
number of electron 53.9999953 magnetization 1.9999993
augmentation part 2.4485495 magnetization 0.0645436
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8693
0.8693
free energy = -0.112280526917E+03 energy without entropy= -0.112286324822E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 3) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) :-0.1014429E-03 (-0.1768774E-03)
number of electron 53.9999953 magnetization 1.9999993
augmentation part 2.4483054 magnetization 0.0646122
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2563
0.9123 1.6004
free energy = -0.112280628360E+03 energy without entropy= -0.112286426265E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 4) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.6655159E-04 (-0.1388081E-03)
number of electron 53.9999953 magnetization 1.9999993
augmentation part 2.4486232 magnetization 0.0645928
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2750
2.2380 0.9165 0.6705
free energy = -0.112280694911E+03 energy without entropy= -0.112286492817E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 5) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.2401557E-03 (-0.3229978E-04)
number of electron 53.9999953 magnetization 1.9999993
augmentation part 2.4486199 magnetization 0.0645823
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1320
2.3163 0.7514 0.7514 0.7089
free energy = -0.112280935067E+03 energy without entropy= -0.112286732972E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 6) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.3953174E-04 (-0.9449546E-05)
number of electron 53.9999953 magnetization 1.9999993
augmentation part 2.4485306 magnetization 0.0645889
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1486
2.4070 0.9771 0.9771 0.7401 0.6416
free energy = -0.112280974599E+03 energy without entropy= -0.112286772504E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 7) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.6177296E-04 (-0.1170005E-05)
number of electron 53.9999953 magnetization 1.9999992
augmentation part 2.4485185 magnetization 0.0645851
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1644
2.3884 1.1640 1.1640 0.8208 0.8208 0.6283
free energy = -0.112281036372E+03 energy without entropy= -0.112286834277E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 8) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.7334917E-04 (-0.7319136E-06)
number of electron 53.9999953 magnetization 1.9999992
augmentation part 2.4484961 magnetization 0.0645767
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2041
2.4578 1.7820 1.0700 0.9114 0.9114 0.6695 0.6268
free energy = -0.112281109721E+03 energy without entropy= -0.112286907626E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 9) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.3310798E-04 (-0.2639190E-06)
number of electron 53.9999953 magnetization 1.9999992
augmentation part 2.4485031 magnetization 0.0645756
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1725
2.4710 1.8344 1.0208 1.0208 0.9442 0.7296 0.7296 0.6300
free energy = -0.112281142829E+03 energy without entropy= -0.112286940734E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 10) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.2010101E-04 (-0.7702555E-07)
number of electron 53.9999953 magnetization 1.9999992
augmentation part 2.4485133 magnetization 0.0645757
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2149
2.4416 1.9769 1.3666 1.3666 0.8529 0.8529 0.7966 0.6223 0.6579
free energy = -0.112281162930E+03 energy without entropy= -0.112286960835E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 11) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.2727901E-04 (-0.1352954E-06)
number of electron 53.9999953 magnetization 1.9999992
augmentation part 2.4485196 magnetization 0.0645749
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2492
2.4579 2.4276 1.4493 1.4493 0.8564 0.8564 0.9441 0.7980 0.6267 0.6267
free energy = -0.112281190209E+03 energy without entropy= -0.112286988114E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 12) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1321217E-04 (-0.6241922E-07)
number of electron 53.9999953 magnetization 1.9999992
augmentation part 2.4485222 magnetization 0.0645739
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2911
2.7255 2.3080 1.7070 1.7070 0.8486 0.8486 1.0385 1.0385 0.7141 0.6249
0.6408
free energy = -0.112281203421E+03 energy without entropy= -0.112287001326E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 13) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.8284158E-05 (-0.3549021E-07)
number of electron 53.9999953 magnetization 1.9999992
augmentation part 2.4485222 magnetization 0.0645739
free energy = -0.112281211705E+03 energy without entropy= -0.112287009611E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.0566 2 -59.0183 3 -58.9028 4 -59.6323 5 -59.6697
6 -59.7632 7 -42.8442 8 -42.3501 9 -42.3282 10 -41.8717
11 -41.9404 12 -41.8272 13 -41.8983 14 -41.8918 15 -41.9990
16 -41.9934 17 -42.0460 18 -41.9538 19 -80.4979 20 -80.5203
21 -80.5644
E-fermi : -4.4335 XC(G=0): -0.2866 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.6424 1.00000
2 -25.0410 1.00000
3 -24.9981 1.00000
4 -18.9767 1.00000
5 -17.3105 1.00000
6 -16.8029 1.00000
7 -16.5738 1.00000
8 -14.1587 1.00000
9 -13.2474 1.00000
10 -11.9834 1.00000
11 -11.7744 1.00000
12 -11.2850 1.00000
13 -11.1279 1.00000
14 -10.9337 1.00000
15 -10.8140 1.00000
16 -10.6990 1.00000
17 -10.6064 1.00000
18 -10.4644 1.00000
19 -10.4024 1.00000
20 -8.3721 1.00000
21 -7.6842 1.00000
22 -7.4349 1.00000
23 -7.1766 1.00000
24 -7.0410 1.00000
25 -6.9876 1.00000
26 -6.4394 1.00000
27 -5.4479 1.00000
28 -4.6019 1.00000
29 -1.1002 -0.00000
30 -0.5550 -0.00000
31 -0.3565 -0.00000
32 -0.3101 -0.00000
33 -0.0891 -0.00000
34 0.0002 -0.00000
35 0.0820 -0.00000
36 0.1534 -0.00000
37 0.2041 -0.00000
38 0.2450 -0.00000
39 0.2780 -0.00000
40 0.3217 -0.00000
41 0.3509 -0.00000
42 0.3977 -0.00000
43 0.4057 -0.00000
44 0.4766 -0.00000
45 0.5035 -0.00000
46 0.5129 -0.00000
47 0.5589 -0.00000
48 0.5700 -0.00000
49 0.6082 -0.00000
50 0.6196 -0.00000
51 0.6523 -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 -25.5303 1.00000
2 -24.9312 1.00000
3 -24.8882 1.00000
4 -18.5784 1.00000
5 -17.2759 1.00000
6 -16.7739 1.00000
7 -16.5471 1.00000
8 -13.6824 1.00000
9 -13.1241 1.00000
10 -11.9128 1.00000
11 -11.7039 1.00000
12 -11.0161 1.00000
13 -10.9723 1.00000
14 -10.9062 1.00000
15 -10.7866 1.00000
16 -10.6722 1.00000
17 -10.5782 1.00000
18 -10.3749 1.00000
19 -10.1403 1.00000
20 -8.0771 1.00000
21 -7.6148 1.00000
22 -7.2854 1.00000
23 -7.1068 1.00000
24 -6.8665 1.00000
25 -6.8386 1.00000
26 -6.3875 1.00000
27 -2.9356 -0.00000
28 -2.9006 -0.00000
29 -0.8161 -0.00000
30 -0.4686 -0.00000
31 -0.2530 -0.00000
32 -0.1985 -0.00000
33 -0.0395 -0.00000
34 0.1097 -0.00000
35 0.1671 -0.00000
36 0.1855 -0.00000
37 0.2778 -0.00000
38 0.2933 -0.00000
39 0.3434 -0.00000
40 0.3684 -0.00000
41 0.4077 -0.00000
42 0.4425 -0.00000
43 0.4809 -0.00000
44 0.5110 -0.00000
45 0.5270 -0.00000
46 0.5516 -0.00000
47 0.6032 -0.00000
48 0.6201 -0.00000
49 0.6466 -0.00000
50 0.6783 -0.00000
51 0.6924 -0.00000
52 0.7138 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.692 27.481 0.001 0.001 0.002 0.001 0.001 0.003
27.481 38.356 0.001 0.001 0.003 0.002 0.002 0.005
0.001 0.001 4.368 0.003 0.000 8.149 0.005 0.001
0.001 0.001 0.003 4.370 0.001 0.005 8.153 0.001
0.002 0.003 0.000 0.001 4.366 0.001 0.001 8.145
0.001 0.002 8.149 0.005 0.001 15.212 0.009 0.002
0.001 0.002 0.005 8.153 0.001 0.009 15.219 0.002
0.003 0.005 0.001 0.001 8.145 0.002 0.002 15.206
pseudopotential strength for first ion, spin component: 2
19.622 27.384 -0.012 -0.019 -0.003 -0.023 -0.036 -0.005
27.384 38.222 -0.017 -0.027 -0.004 -0.032 -0.051 -0.007
-0.012 -0.017 4.339 -0.005 -0.002 8.096 -0.009 -0.003
-0.019 -0.027 -0.005 4.334 -0.002 -0.009 8.087 -0.003
-0.003 -0.004 -0.002 -0.002 4.342 -0.003 -0.003 8.101
-0.023 -0.032 8.096 -0.009 -0.003 15.114 -0.016 -0.006
-0.036 -0.051 -0.009 8.087 -0.003 -0.016 15.097 -0.006
-0.005 -0.007 -0.003 -0.003 8.101 -0.006 -0.006 15.124
total augmentation occupancy for first ion, spin component: 1
10.202 -5.322 -1.712 -2.407 -0.521 0.623 0.861 0.188
-5.322 3.098 1.154 1.630 0.336 -0.371 -0.511 -0.107
-1.712 1.154 4.932 -1.040 -0.324 -1.558 0.420 0.145
-2.407 1.630 -1.040 3.382 -0.460 0.420 -0.948 0.180
-0.521 0.336 -0.324 -0.460 5.541 0.144 0.179 -1.801
0.623 -0.371 -1.558 0.420 0.144 0.524 -0.152 -0.055
0.861 -0.511 0.420 -0.948 0.179 -0.152 0.301 -0.065
0.188 -0.107 0.145 0.180 -1.801 -0.055 -0.065 0.612
total augmentation occupancy for first ion, spin component: 2
0.600 -0.396 -0.010 -0.030 -0.009 -0.014 -0.017 -0.003
-0.396 0.358 0.163 0.268 0.059 -0.008 -0.016 -0.004
-0.010 0.163 0.279 0.260 0.056 -0.055 -0.010 -0.001
-0.030 0.268 0.260 0.520 0.085 -0.011 -0.060 -0.001
-0.009 0.059 0.056 0.085 0.136 -0.001 -0.002 -0.050
-0.014 -0.008 -0.055 -0.011 -0.001 0.016 -0.004 -0.002
-0.017 -0.016 -0.010 -0.060 -0.002 -0.004 0.011 -0.002
-0.003 -0.004 -0.001 -0.001 -0.050 -0.002 -0.002 0.019
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1593.42852 1399.88129 256.81011 167.82846 -364.61819 -300.68239
Hartree 2092.94896 1945.14844 1121.57133 86.04566 -302.82817 -246.75959
E(xc) -214.34519 -214.26113 -215.10057 0.36609 0.06803 0.10576
Local -4240.45563 -3901.29500 -1964.26860 -243.28067 667.39827 545.55321
n-local -86.46661 -90.10706 -95.95433 1.16791 -1.27410 -3.45363
augment 13.37140 14.22796 16.08452 -0.39575 0.03597 0.86127
Kinetic 837.21357 842.65425 876.59219 -11.49875 1.15919 4.51546
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.3608331 -2.8070918 -3.3211973 0.2329464 -0.0589865 0.1400989
in kB -0.4487209 -0.3747882 -0.4434289 0.0311018 -0.0078756 0.0187053
external PRESSURE = -0.4223127 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.499E+02 -.599E+02 -.113E+03 0.495E+02 0.604E+02 0.114E+03 0.439E+00 -.348E+00 -.142E+01 0.772E-04 -.361E-03 -.137E-03
0.515E+02 0.114E+03 0.965E+01 -.514E+02 -.117E+03 -.821E+01 0.638E-01 0.281E+01 -.142E+01 -.155E-03 0.116E-03 0.678E-04
-.303E+02 -.785E+02 -.279E+02 0.309E+02 0.800E+02 0.281E+02 -.638E+00 -.142E+01 -.146E+00 -.183E-03 0.118E-03 0.645E-04
0.152E+03 0.112E+03 -.887E+02 -.159E+03 -.114E+03 0.908E+02 0.602E+01 0.204E+01 -.205E+01 -.467E-03 -.522E-03 0.151E-03
-.177E+03 -.106E+03 0.320E+02 0.182E+03 0.111E+03 -.328E+02 -.516E+01 -.453E+01 0.759E+00 -.386E-03 -.699E-03 0.717E-04
0.126E+03 -.167E+03 -.206E+02 -.130E+03 0.172E+03 0.222E+02 0.399E+01 -.548E+01 -.151E+01 0.217E-03 -.686E-03 0.102E-03
0.340E+02 0.248E+02 0.397E+02 -.375E+02 -.269E+02 -.441E+02 0.333E+01 0.210E+01 0.432E+01 -.333E-04 0.326E-04 0.169E-04
0.467E+01 -.522E+02 0.263E+02 -.523E+01 0.568E+02 -.292E+02 0.539E+00 -.461E+01 0.286E+01 -.458E-04 0.479E-04 0.723E-05
-.307E+02 -.911E+01 -.464E+02 0.340E+02 0.942E+01 0.510E+02 -.324E+01 -.322E+00 -.458E+01 -.430E-04 0.296E-04 0.266E-04
0.132E+02 0.726E+02 -.376E+02 -.130E+02 -.777E+02 0.399E+02 -.309E+00 0.512E+01 -.237E+01 -.261E-04 -.747E-04 -.284E-04
0.404E+02 -.209E+02 -.628E+02 -.421E+02 0.244E+02 0.666E+02 0.179E+01 -.352E+01 -.381E+01 0.566E-05 -.158E-03 -.329E-04
0.654E+02 0.239E+02 0.358E+02 -.691E+02 -.240E+02 -.400E+02 0.382E+01 0.487E-01 0.409E+01 0.328E-04 -.134E-03 0.355E-04
-.798E+02 0.176E+02 0.184E+01 0.848E+02 -.202E+02 -.166E+01 -.505E+01 0.257E+01 -.222E+00 -.714E-04 -.109E-03 0.168E-04
-.207E+02 -.444E+02 0.618E+02 0.203E+02 0.472E+02 -.667E+02 0.427E+00 -.282E+01 0.484E+01 -.358E-04 -.113E-03 0.218E-04
-.266E+02 -.567E+02 -.448E+02 0.264E+02 0.604E+02 0.490E+02 0.230E+00 -.366E+01 -.420E+01 -.359E-04 -.105E-03 0.194E-04
0.793E+02 -.611E+01 0.245E+01 -.847E+02 0.472E+01 -.273E+01 0.544E+01 0.142E+01 0.234E+00 0.478E-04 -.168E-03 0.381E-04
0.597E+01 -.456E+02 -.632E+02 -.485E+01 0.473E+02 0.684E+02 -.108E+01 -.174E+01 -.517E+01 0.441E-04 -.149E-03 0.372E-04
0.591E+01 -.697E+02 0.396E+02 -.501E+01 0.739E+02 -.431E+02 -.968E+00 -.425E+01 0.353E+01 0.459E-04 -.123E-03 0.282E-04
-.103E+03 0.203E+03 -.353E+02 0.129E+03 -.226E+03 0.279E+02 -.266E+02 0.232E+02 0.744E+01 -.315E-03 -.676E-03 -.112E-03
-.124E+03 0.118E+03 0.968E+02 0.125E+03 -.149E+03 -.112E+03 -.337E+00 0.307E+02 0.157E+02 -.245E-03 -.968E-03 -.115E-03
0.781E+02 -.247E+02 0.150E+03 -.804E+02 0.796E+01 -.177E+03 0.232E+01 0.168E+02 0.267E+02 0.179E-03 -.118E-02 0.200E-03
-----------------------------------------------------------------------------------------------
0.150E+02 -.541E+02 -.436E+02 -.426E-13 -.533E-13 -.568E-13 -.150E+02 0.541E+02 0.436E+02 -.139E-02 -.588E-02 0.479E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.39233 9.63538 10.66593 0.022720 0.179946 -0.075445
23.57830 9.90481 9.28287 0.104437 0.005777 0.021605
24.15881 11.01969 9.64568 0.033490 0.036807 0.009151
4.65090 7.76604 11.47553 -0.166996 -0.089974 0.120636
8.78078 10.49390 9.67180 -0.021728 -0.001782 0.013076
4.36416 11.49740 10.23581 0.045932 0.024943 0.014967
22.95810 9.53101 8.47601 -0.104700 -0.029334 -0.050361
24.05335 11.95355 9.07162 -0.021304 -0.006188 -0.035236
24.79043 11.08941 10.53743 -0.014695 -0.013834 0.052438
4.70929 6.76825 11.93759 -0.060074 0.057572 -0.038583
4.30505 8.48792 12.24067 0.110373 -0.065352 -0.021848
3.90050 7.75593 10.66732 0.074321 -0.050202 -0.036388
9.76044 9.99584 9.71416 -0.001608 0.001212 -0.039719
8.69345 11.04673 8.72282 -0.005788 -0.039528 -0.009455
8.72040 11.21305 10.50571 0.003374 0.018338 0.008396
3.30025 11.21730 10.18989 0.004064 0.033694 -0.053144
4.58790 11.83285 11.26403 0.045874 -0.032141 -0.046137
4.55499 12.33344 9.54272 -0.069872 -0.025939 0.031353
5.94878 8.07827 10.97144 0.084462 -0.056174 0.017122
7.76468 9.49121 9.75656 -0.107042 -0.013739 0.116210
5.15255 10.37407 9.84538 0.044757 0.065897 0.001361
-----------------------------------------------------------------------------------
total drift: 0.003121 0.021413 -0.001682
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.2812117052 eV
energy without entropy= -112.2870096105 energy(sigma->0) = -112.28314434
d Force = 0.3541582E-02[ 0.127E-02, 0.582E-02] d Energy = 0.3533911E-02 0.767E-05
d Force = 0.3685155E+01[ 0.376E+01, 0.361E+01] d Ewald = 0.3685146E+01 0.934E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 1) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.3731364E-03 (-0.2760507E-01)
number of electron 53.9999955 magnetization 1.9999992
augmentation part 2.4484988 magnetization 0.0645600
free energy = -0.112280830285E+03 energy without entropy= -0.112286628190E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 2) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.4983821E-03 (-0.6507374E-03)
number of electron 53.9999955 magnetization 1.9999992
augmentation part 2.4482327 magnetization 0.0645646
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8628
0.8628
free energy = -0.112281328667E+03 energy without entropy= -0.112287126572E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 3) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.2256698E-05 (-0.1404581E-04)
number of electron 53.9999955 magnetization 1.9999992
augmentation part 2.4482554 magnetization 0.0645712
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2523
0.9168 1.5879
free energy = -0.112281330923E+03 energy without entropy= -0.112287128829E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 4) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) : 0.4127506E-05 (-0.1185590E-04)
number of electron 53.9999955 magnetization 1.9999992
augmentation part 2.4484164 magnetization 0.0645677
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2691
2.2290 0.9118 0.6664
free energy = -0.112281326796E+03 energy without entropy= -0.112287124701E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 5) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.2207668E-04 (-0.2583668E-05)
number of electron 53.9999955 magnetization 1.9999992
augmentation part 2.4483936 magnetization 0.0645652
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1296
2.3022 0.7534 0.7534 0.7094
free energy = -0.112281348873E+03 energy without entropy= -0.112287146778E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 6) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.6122179E-05 (-0.7539116E-06)
number of electron 53.9999955 magnetization 1.9999992
augmentation part 2.4483936 magnetization 0.0645652
free energy = -0.112281354995E+03 energy without entropy= -0.112287152900E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.0618 2 -59.0208 3 -58.9028 4 -59.6350 5 -59.6702
6 -59.7640 7 -42.8468 8 -42.3590 9 -42.3301 10 -41.8720
11 -41.9389 12 -41.8284 13 -41.8938 14 -41.8875 15 -41.9959
16 -41.9874 17 -42.0392 18 -41.9475 19 -80.5041 20 -80.5215
21 -80.5636
E-fermi : -4.4347 XC(G=0): -0.2789 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.6438 1.00000
2 -25.0431 1.00000
3 -25.0026 1.00000
4 -18.9725 1.00000
5 -17.3082 1.00000
6 -16.7978 1.00000
7 -16.5738 1.00000
8 -14.1638 1.00000
9 -13.2488 1.00000
10 -11.9839 1.00000
11 -11.7772 1.00000
12 -11.2867 1.00000
13 -11.1256 1.00000
14 -10.9343 1.00000
15 -10.8139 1.00000
16 -10.6977 1.00000
17 -10.6079 1.00000
18 -10.4620 1.00000
19 -10.4044 1.00000
20 -8.3682 1.00000
21 -7.6835 1.00000
22 -7.4308 1.00000
23 -7.1776 1.00000
24 -7.0371 1.00000
25 -6.9884 1.00000
26 -6.4406 1.00000
27 -5.4548 1.00000
28 -4.6030 1.00000
29 -1.1066 -0.00000
30 -0.5543 -0.00000
31 -0.3526 -0.00000
32 -0.3094 -0.00000
33 -0.0890 -0.00000
34 0.0018 -0.00000
35 0.0885 -0.00000
36 0.1593 -0.00000
37 0.2181 -0.00000
38 0.2457 -0.00000
39 0.2784 -0.00000
40 0.3265 -0.00000
41 0.3580 -0.00000
42 0.4034 -0.00000
43 0.4102 -0.00000
44 0.4857 -0.00000
45 0.5111 -0.00000
46 0.5199 -0.00000
47 0.5594 -0.00000
48 0.5723 -0.00000
49 0.6106 -0.00000
50 0.6212 -0.00000
51 0.6607 -0.00000
52 0.6716 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5317 1.00000
2 -24.9335 1.00000
3 -24.8924 1.00000
4 -18.5745 1.00000
5 -17.2735 1.00000
6 -16.7687 1.00000
7 -16.5470 1.00000
8 -13.6871 1.00000
9 -13.1254 1.00000
10 -11.9132 1.00000
11 -11.7065 1.00000
12 -11.0138 1.00000
13 -10.9738 1.00000
14 -10.9067 1.00000
15 -10.7867 1.00000
16 -10.6709 1.00000
17 -10.5792 1.00000
18 -10.3768 1.00000
19 -10.1398 1.00000
20 -8.0738 1.00000
21 -7.6140 1.00000
22 -7.2813 1.00000
23 -7.1071 1.00000
24 -6.8676 1.00000
25 -6.8344 1.00000
26 -6.3888 1.00000
27 -2.9386 -0.00000
28 -2.9023 -0.00000
29 -0.8219 -0.00000
30 -0.4692 -0.00000
31 -0.2564 -0.00000
32 -0.1856 -0.00000
33 -0.0321 -0.00000
34 0.1098 -0.00000
35 0.1666 -0.00000
36 0.1936 -0.00000
37 0.2850 -0.00000
38 0.2929 -0.00000
39 0.3540 -0.00000
40 0.3839 -0.00000
41 0.4163 -0.00000
42 0.4490 -0.00000
43 0.4820 -0.00000
44 0.5156 -0.00000
45 0.5363 -0.00000
46 0.5631 -0.00000
47 0.6036 -0.00000
48 0.6157 -0.00000
49 0.6579 -0.00000
50 0.6853 -0.00000
51 0.6961 -0.00000
52 0.7284 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.692 27.482 0.001 0.001 0.002 0.001 0.001 0.003
27.482 38.357 0.001 0.001 0.003 0.001 0.002 0.005
0.001 0.001 4.368 0.003 0.001 8.149 0.005 0.001
0.001 0.001 0.003 4.370 0.001 0.005 8.153 0.001
0.002 0.003 0.001 0.001 4.366 0.001 0.001 8.145
0.001 0.001 8.149 0.005 0.001 15.212 0.009 0.002
0.001 0.002 0.005 8.153 0.001 0.009 15.219 0.002
0.003 0.005 0.001 0.001 8.145 0.002 0.002 15.206
pseudopotential strength for first ion, spin component: 2
19.622 27.385 -0.012 -0.019 -0.003 -0.023 -0.037 -0.005
27.385 38.223 -0.017 -0.027 -0.004 -0.032 -0.051 -0.007
-0.012 -0.017 4.339 -0.005 -0.002 8.096 -0.009 -0.003
-0.019 -0.027 -0.005 4.334 -0.002 -0.009 8.087 -0.003
-0.003 -0.004 -0.002 -0.002 4.342 -0.003 -0.003 8.101
-0.023 -0.032 8.096 -0.009 -0.003 15.114 -0.016 -0.006
-0.037 -0.051 -0.009 8.087 -0.003 -0.016 15.097 -0.006
-0.005 -0.007 -0.003 -0.003 8.101 -0.006 -0.006 15.124
total augmentation occupancy for first ion, spin component: 1
10.183 -5.311 -1.723 -2.391 -0.515 0.626 0.855 0.185
-5.311 3.093 1.161 1.620 0.332 -0.374 -0.507 -0.105
-1.723 1.161 4.927 -1.042 -0.322 -1.556 0.421 0.144
-2.391 1.620 -1.042 3.379 -0.462 0.421 -0.947 0.180
-0.515 0.332 -0.322 -0.462 5.527 0.144 0.180 -1.795
0.626 -0.374 -1.556 0.421 0.144 0.523 -0.152 -0.055
0.855 -0.507 0.421 -0.947 0.180 -0.152 0.300 -0.065
0.185 -0.105 0.144 0.180 -1.795 -0.055 -0.065 0.610
total augmentation occupancy for first ion, spin component: 2
0.600 -0.396 -0.010 -0.031 -0.009 -0.014 -0.017 -0.003
-0.396 0.359 0.164 0.268 0.059 -0.008 -0.016 -0.004
-0.010 0.164 0.280 0.261 0.056 -0.055 -0.010 -0.001
-0.031 0.268 0.261 0.518 0.085 -0.011 -0.060 -0.001
-0.009 0.059 0.056 0.085 0.136 -0.001 -0.002 -0.050
-0.014 -0.008 -0.055 -0.011 -0.001 0.016 -0.004 -0.002
-0.017 -0.016 -0.010 -0.060 -0.002 -0.004 0.011 -0.002
-0.003 -0.004 -0.001 -0.001 -0.050 -0.002 -0.002 0.019
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1592.95941 1398.93167 257.17911 167.74861 -365.54255 -300.51912
Hartree 2092.49992 1944.28304 1121.83393 85.94800 -303.34011 -246.54389
E(xc) -214.33224 -214.25022 -215.08964 0.36573 0.06621 0.10596
Local -4239.53481 -3899.48834 -1964.90694 -243.10951 668.74601 545.16075
n-local -86.46860 -90.10431 -95.94783 1.17455 -1.27638 -3.46208
augment 13.37282 14.22855 16.08701 -0.39651 0.03873 0.86167
Kinetic 837.11108 842.59615 876.56132 -11.51256 1.26030 4.52915
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.4482667 -2.8593104 -3.3389081 0.2182943 -0.0477878 0.1324282
in kB -0.4603946 -0.3817602 -0.4457936 0.0291455 -0.0063804 0.0176811
external PRESSURE = -0.4293161 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.496E+02 -.601E+02 -.112E+03 0.492E+02 0.606E+02 0.114E+03 0.413E+00 -.352E+00 -.146E+01 0.160E-02 -.135E-02 0.468E-03
0.514E+02 0.114E+03 0.949E+01 -.513E+02 -.117E+03 -.802E+01 0.814E-01 0.283E+01 -.141E+01 -.858E-03 -.103E-02 -.828E-03
-.303E+02 -.783E+02 -.278E+02 0.309E+02 0.797E+02 0.279E+02 -.655E+00 -.145E+01 -.136E+00 0.651E-03 0.180E-02 -.178E-03
0.152E+03 0.112E+03 -.884E+02 -.159E+03 -.114E+03 0.905E+02 0.602E+01 0.206E+01 -.203E+01 -.129E-02 -.379E-02 0.159E-02
-.177E+03 -.106E+03 0.323E+02 0.182E+03 0.111E+03 -.330E+02 -.515E+01 -.452E+01 0.771E+00 -.157E-02 -.213E-02 0.362E-03
0.126E+03 -.166E+03 -.207E+02 -.130E+03 0.172E+03 0.222E+02 0.400E+01 -.547E+01 -.151E+01 0.147E-02 -.335E-03 -.798E-03
0.341E+02 0.247E+02 0.397E+02 -.375E+02 -.268E+02 -.441E+02 0.334E+01 0.209E+01 0.433E+01 -.737E-04 -.273E-04 -.282E-04
0.471E+01 -.522E+02 0.263E+02 -.528E+01 0.568E+02 -.292E+02 0.545E+00 -.462E+01 0.286E+01 0.277E-04 0.212E-03 -.113E-04
-.307E+02 -.911E+01 -.464E+02 0.339E+02 0.942E+01 0.511E+02 -.324E+01 -.322E+00 -.459E+01 0.913E-04 0.211E-03 0.805E-04
0.131E+02 0.727E+02 -.374E+02 -.129E+02 -.777E+02 0.398E+02 -.318E+00 0.512E+01 -.236E+01 -.999E-04 0.643E-04 -.146E-03
0.406E+02 -.208E+02 -.627E+02 -.422E+02 0.242E+02 0.665E+02 0.181E+01 -.350E+01 -.382E+01 0.579E-04 -.522E-03 0.158E-03
0.653E+02 0.240E+02 0.359E+02 -.690E+02 -.241E+02 -.400E+02 0.382E+01 0.505E-01 0.409E+01 0.102E-04 -.631E-03 0.248E-03
-.798E+02 0.175E+02 0.182E+01 0.848E+02 -.201E+02 -.164E+01 -.504E+01 0.255E+01 -.227E+00 -.104E-03 -.384E-03 0.836E-04
-.207E+02 -.444E+02 0.618E+02 0.202E+02 0.472E+02 -.666E+02 0.436E+00 -.282E+01 0.483E+01 -.879E-04 -.206E-03 -.274E-04
-.266E+02 -.567E+02 -.448E+02 0.264E+02 0.604E+02 0.490E+02 0.235E+00 -.366E+01 -.420E+01 -.107E-03 -.273E-03 0.934E-04
0.793E+02 -.603E+01 0.236E+01 -.847E+02 0.465E+01 -.265E+01 0.543E+01 0.143E+01 0.225E+00 -.300E-03 -.259E-03 -.116E-04
0.593E+01 -.455E+02 -.633E+02 -.481E+01 0.472E+02 0.684E+02 -.108E+01 -.173E+01 -.516E+01 0.142E-03 0.119E-04 0.207E-03
0.593E+01 -.697E+02 0.394E+02 -.504E+01 0.739E+02 -.429E+02 -.966E+00 -.425E+01 0.351E+01 0.279E-03 -.364E-04 -.144E-03
-.102E+03 0.202E+03 -.361E+02 0.129E+03 -.225E+03 0.288E+02 -.266E+02 0.231E+02 0.731E+01 0.585E-03 0.232E-02 0.100E-01
-.124E+03 0.118E+03 0.966E+02 0.125E+03 -.149E+03 -.112E+03 -.366E+00 0.308E+02 0.156E+02 0.423E-02 -.588E-02 0.191E-02
0.777E+02 -.246E+02 0.151E+03 -.798E+02 0.785E+01 -.177E+03 0.223E+01 0.167E+02 0.268E+02 0.210E-02 0.701E-02 -.878E-02
-----------------------------------------------------------------------------------------------
0.151E+02 -.541E+02 -.435E+02 0.426E-13 -.711E-13 -.568E-13 -.151E+02 0.541E+02 0.435E+02 0.675E-02 -.522E-02 0.425E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.39261 9.63711 10.66548 0.008479 0.188538 -0.087338
23.57842 9.90397 9.28285 0.141115 0.071641 0.047013
24.15952 11.02006 9.64513 -0.002120 -0.044998 0.007675
4.65087 7.76487 11.47618 -0.180703 -0.088090 0.127204
8.78077 10.49296 9.67123 -0.007816 0.012409 0.013889
4.36426 11.49862 10.23471 0.036494 0.044828 0.030305
22.95795 9.53152 8.47610 -0.112605 -0.036943 -0.061702
24.05321 11.95312 9.07197 -0.023640 0.017630 -0.053464
24.78987 11.08968 10.53733 -0.005611 -0.013092 0.059504
4.71100 6.76655 11.93691 -0.059469 0.055809 -0.041939
4.30115 8.48378 12.24259 0.118601 -0.062193 -0.026307
3.90107 7.75444 10.66729 0.078747 -0.051335 -0.037200
9.76178 9.99627 9.71424 -0.020024 0.008800 -0.046696
8.69172 11.04666 8.72239 0.000984 -0.050389 0.000035
8.71944 11.21202 10.50532 0.007088 0.019240 0.006216
3.29994 11.21705 10.19016 0.025176 0.045039 -0.056350
4.58928 11.83299 11.26357 0.038268 -0.034617 -0.058159
4.55484 12.33666 9.54298 -0.080563 -0.042265 0.039518
5.94834 8.08112 10.97479 0.087792 -0.054221 0.012315
7.76591 9.48961 9.75714 -0.126162 -0.022751 0.119411
5.15347 10.37701 9.84262 0.075966 0.036959 0.006070
-----------------------------------------------------------------------------------
total drift: 0.002815 0.019574 -0.002859
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.2813549947 eV
energy without entropy= -112.2871529001 energy(sigma->0) = -112.28328763
d Force = 0.1735201E-03[-0.493E-05, 0.352E-03] d Energy = 0.1432896E-03 0.302E-04
d Force = 0.1049704E+01[ 0.106E+01, 0.104E+01] d Ewald = 0.1049704E+01 0.464E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 1) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1372268E-02 (-0.1995306E-01)
number of electron 53.9999957 magnetization 1.9999992
augmentation part 2.4481220 magnetization 0.0645699
free energy = -0.112282721140E+03 energy without entropy= -0.112288519046E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 2) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.4009854E-03 (-0.5131414E-03)
number of electron 53.9999957 magnetization 1.9999992
augmentation part 2.4475511 magnetization 0.0645603
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7994
0.7994
free energy = -0.112283122126E+03 energy without entropy= -0.112288920031E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 3) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) : 0.9598125E-05 (-0.1317663E-04)
number of electron 53.9999957 magnetization 1.9999992
augmentation part 2.4478115 magnetization 0.0645420
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2262
0.9200 1.5323
free energy = -0.112283112528E+03 energy without entropy= -0.112288910433E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 4) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.1333991E-04 (-0.1657284E-04)
number of electron 53.9999957 magnetization 1.9999991
augmentation part 2.4479347 magnetization 0.0645228
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1570
1.9617 0.8452 0.6642
free energy = -0.112283125868E+03 energy without entropy= -0.112288923773E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 5) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1043533E-04 (-0.2281247E-05)
number of electron 53.9999957 magnetization 1.9999991
augmentation part 2.4478912 magnetization 0.0645314
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1572
2.1787 0.8949 0.8949 0.6602
free energy = -0.112283136303E+03 energy without entropy= -0.112288934208E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 6) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.6486501E-05 (-0.2498176E-05)
number of electron 53.9999957 magnetization 1.9999991
augmentation part 2.4478912 magnetization 0.0645314
free energy = -0.112283142789E+03 energy without entropy= -0.112288940695E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.0589 2 -59.0217 3 -58.9013 4 -59.6304 5 -59.6736
6 -59.7643 7 -42.8315 8 -42.3613 9 -42.3297 10 -41.8868
11 -41.9506 12 -41.8335 13 -41.8942 14 -41.8889 15 -41.9966
16 -41.9826 17 -42.0426 18 -41.9503 19 -80.4891 20 -80.5253
21 -80.5656
E-fermi : -4.4312 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 -25.6349 1.00000
2 -25.0452 1.00000
3 -24.9863 1.00000
4 -18.9744 1.00000
5 -17.3086 1.00000
6 -16.7990 1.00000
7 -16.5770 1.00000
8 -14.1561 1.00000
9 -13.2452 1.00000
10 -11.9829 1.00000
11 -11.7696 1.00000
12 -11.2869 1.00000
13 -11.1241 1.00000
14 -10.9327 1.00000
15 -10.8140 1.00000
16 -10.6990 1.00000
17 -10.6073 1.00000
18 -10.4592 1.00000
19 -10.4002 1.00000
20 -8.3694 1.00000
21 -7.6855 1.00000
22 -7.4316 1.00000
23 -7.1792 1.00000
24 -7.0387 1.00000
25 -6.9869 1.00000
26 -6.4422 1.00000
27 -5.4558 1.00000
28 -4.5996 1.00000
29 -1.1033 -0.00000
30 -0.5548 -0.00000
31 -0.3559 -0.00000
32 -0.3103 -0.00000
33 -0.0924 -0.00000
34 -0.0012 -0.00000
35 0.0837 -0.00000
36 0.1651 -0.00000
37 0.2107 -0.00000
38 0.2476 -0.00000
39 0.2734 -0.00000
40 0.3253 -0.00000
41 0.3618 -0.00000
42 0.4055 -0.00000
43 0.4085 -0.00000
44 0.4770 -0.00000
45 0.5045 -0.00000
46 0.5151 -0.00000
47 0.5628 -0.00000
48 0.5704 -0.00000
49 0.6119 -0.00000
50 0.6239 -0.00000
51 0.6684 -0.00000
52 0.6693 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5225 1.00000
2 -24.9349 1.00000
3 -24.8769 1.00000
4 -18.5769 1.00000
5 -17.2740 1.00000
6 -16.7699 1.00000
7 -16.5503 1.00000
8 -13.6794 1.00000
9 -13.1216 1.00000
10 -11.9121 1.00000
11 -11.6990 1.00000
12 -11.0126 1.00000
13 -10.9734 1.00000
14 -10.9053 1.00000
15 -10.7866 1.00000
16 -10.6721 1.00000
17 -10.5790 1.00000
18 -10.3726 1.00000
19 -10.1369 1.00000
20 -8.0754 1.00000
21 -7.6159 1.00000
22 -7.2825 1.00000
23 -7.1089 1.00000
24 -6.8650 1.00000
25 -6.8360 1.00000
26 -6.3903 1.00000
27 -2.9400 -0.00000
28 -2.8988 -0.00000
29 -0.8186 -0.00000
30 -0.4778 -0.00000
31 -0.2629 -0.00000
32 -0.1911 -0.00000
33 -0.0358 -0.00000
34 0.1049 -0.00000
35 0.1677 -0.00000
36 0.1935 -0.00000
37 0.2873 -0.00000
38 0.2936 -0.00000
39 0.3473 -0.00000
40 0.3853 -0.00000
41 0.4089 -0.00000
42 0.4437 -0.00000
43 0.4848 -0.00000
44 0.5206 -0.00000
45 0.5380 -0.00000
46 0.5652 -0.00000
47 0.5994 -0.00000
48 0.6245 -0.00000
49 0.6596 -0.00000
50 0.6820 -0.00000
51 0.7000 -0.00000
52 0.7210 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.692 27.481 0.001 0.001 0.002 0.001 0.001 0.004
27.481 38.357 0.001 0.001 0.003 0.002 0.001 0.005
0.001 0.001 4.368 0.003 0.000 8.149 0.005 0.001
0.001 0.001 0.003 4.370 0.001 0.005 8.152 0.001
0.002 0.003 0.000 0.001 4.366 0.001 0.001 8.145
0.001 0.002 8.149 0.005 0.001 15.212 0.009 0.002
0.001 0.001 0.005 8.152 0.001 0.009 15.219 0.002
0.004 0.005 0.001 0.001 8.145 0.002 0.002 15.206
pseudopotential strength for first ion, spin component: 2
19.622 27.384 -0.012 -0.020 -0.003 -0.023 -0.037 -0.005
27.384 38.222 -0.017 -0.027 -0.004 -0.032 -0.051 -0.007
-0.012 -0.017 4.339 -0.005 -0.002 8.096 -0.009 -0.003
-0.020 -0.027 -0.005 4.334 -0.002 -0.009 8.087 -0.003
-0.003 -0.004 -0.002 -0.002 4.342 -0.003 -0.003 8.101
-0.023 -0.032 8.096 -0.009 -0.003 15.114 -0.016 -0.006
-0.037 -0.051 -0.009 8.087 -0.003 -0.016 15.097 -0.006
-0.005 -0.007 -0.003 -0.003 8.101 -0.006 -0.006 15.124
total augmentation occupancy for first ion, spin component: 1
10.182 -5.310 -1.710 -2.398 -0.498 0.621 0.858 0.179
-5.310 3.092 1.154 1.624 0.322 -0.371 -0.508 -0.102
-1.710 1.154 4.909 -1.041 -0.336 -1.550 0.420 0.149
-2.398 1.624 -1.041 3.384 -0.465 0.421 -0.949 0.181
-0.498 0.322 -0.336 -0.465 5.537 0.149 0.180 -1.799
0.621 -0.371 -1.550 0.421 0.149 0.521 -0.152 -0.057
0.858 -0.508 0.420 -0.949 0.180 -0.152 0.301 -0.065
0.179 -0.102 0.149 0.181 -1.799 -0.057 -0.065 0.611
total augmentation occupancy for first ion, spin component: 2
0.600 -0.396 -0.010 -0.031 -0.009 -0.014 -0.017 -0.003
-0.396 0.359 0.164 0.268 0.059 -0.008 -0.016 -0.004
-0.010 0.164 0.281 0.261 0.056 -0.055 -0.010 -0.001
-0.031 0.268 0.261 0.517 0.084 -0.011 -0.060 -0.001
-0.009 0.059 0.056 0.084 0.136 -0.001 -0.002 -0.050
-0.014 -0.008 -0.055 -0.011 -0.001 0.016 -0.004 -0.002
-0.017 -0.016 -0.010 -0.060 -0.002 -0.004 0.011 -0.002
-0.003 -0.004 -0.001 -0.001 -0.050 -0.002 -0.002 0.019
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1592.48533 1398.12479 257.56168 166.97998 -366.08250 -300.24603
Hartree 2092.16899 1943.67087 1121.97065 85.75279 -303.76088 -246.37880
E(xc) -214.32850 -214.24307 -215.08397 0.36570 0.06528 0.10786
Local -4238.79983 -3898.03084 -1965.40673 -242.22738 669.67114 544.73963
n-local -86.41518 -90.13076 -95.93045 1.15334 -1.27730 -3.47657
augment 13.36819 14.22625 16.08604 -0.39325 0.04067 0.86289
Kinetic 837.06089 842.57401 876.53693 -11.48059 1.31917 4.50407
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.5159747 -2.8646056 -3.3216986 0.1506000 -0.0244129 0.1130569
in kB -0.4694346 -0.3824672 -0.4434959 0.0201073 -0.0032595 0.0150948
external PRESSURE = -0.4317992 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.491E+02 -.601E+02 -.112E+03 0.487E+02 0.606E+02 0.114E+03 0.347E+00 -.426E+00 -.142E+01 0.185E-03 -.155E-02 0.848E-03
0.514E+02 0.115E+03 0.957E+01 -.513E+02 -.117E+03 -.814E+01 0.594E-01 0.282E+01 -.144E+01 0.888E-03 0.109E-02 0.120E-02
-.303E+02 -.784E+02 -.277E+02 0.310E+02 0.798E+02 0.278E+02 -.651E+00 -.145E+01 -.126E+00 0.541E-04 0.998E-04 0.315E-03
0.152E+03 0.112E+03 -.879E+02 -.158E+03 -.114E+03 0.901E+02 0.602E+01 0.209E+01 -.204E+01 0.160E-02 -.229E-02 0.345E-03
-.177E+03 -.106E+03 0.325E+02 0.182E+03 0.111E+03 -.332E+02 -.515E+01 -.453E+01 0.782E+00 0.228E-02 0.255E-02 -.357E-03
0.126E+03 -.166E+03 -.207E+02 -.130E+03 0.172E+03 0.223E+02 0.400E+01 -.547E+01 -.152E+01 0.351E-03 0.198E-02 -.256E-03
0.341E+02 0.246E+02 0.396E+02 -.375E+02 -.267E+02 -.439E+02 0.333E+01 0.208E+01 0.430E+01 -.105E-03 0.270E-04 -.416E-04
0.475E+01 -.522E+02 0.263E+02 -.532E+01 0.569E+02 -.292E+02 0.550E+00 -.463E+01 0.286E+01 -.378E-04 -.616E-04 0.113E-03
-.307E+02 -.912E+01 -.464E+02 0.339E+02 0.944E+01 0.511E+02 -.323E+01 -.322E+00 -.459E+01 -.176E-03 -.206E-04 -.112E-03
0.130E+02 0.728E+02 -.374E+02 -.128E+02 -.779E+02 0.397E+02 -.332E+00 0.515E+01 -.236E+01 -.128E-04 0.120E-03 -.174E-03
0.406E+02 -.207E+02 -.627E+02 -.423E+02 0.242E+02 0.665E+02 0.182E+01 -.351E+01 -.383E+01 0.759E-04 -.356E-03 0.750E-04
0.652E+02 0.239E+02 0.360E+02 -.689E+02 -.240E+02 -.402E+02 0.381E+01 0.504E-01 0.411E+01 0.179E-04 -.456E-03 0.105E-03
-.798E+02 0.175E+02 0.183E+01 0.848E+02 -.200E+02 -.166E+01 -.504E+01 0.254E+01 -.227E+00 0.462E-03 0.195E-03 -.886E-04
-.206E+02 -.444E+02 0.618E+02 0.202E+02 0.471E+02 -.666E+02 0.442E+00 -.282E+01 0.483E+01 0.307E-03 0.333E-03 -.198E-03
-.266E+02 -.567E+02 -.447E+02 0.264E+02 0.604E+02 0.489E+02 0.239E+00 -.365E+01 -.420E+01 0.249E-03 0.256E-03 -.373E-04
0.792E+02 -.596E+01 0.233E+01 -.846E+02 0.458E+01 -.261E+01 0.542E+01 0.143E+01 0.223E+00 -.232E-03 0.166E-03 0.350E-05
0.590E+01 -.455E+02 -.633E+02 -.477E+01 0.472E+02 0.684E+02 -.109E+01 -.173E+01 -.517E+01 -.796E-04 0.253E-03 -.100E-03
0.599E+01 -.698E+02 0.394E+02 -.511E+01 0.740E+02 -.429E+02 -.962E+00 -.426E+01 0.351E+01 0.115E-03 0.887E-04 0.168E-04
-.102E+03 0.202E+03 -.369E+02 0.129E+03 -.225E+03 0.297E+02 -.266E+02 0.230E+02 0.718E+01 0.239E-02 -.126E-02 0.571E-02
-.125E+03 0.119E+03 0.964E+02 0.125E+03 -.150E+03 -.112E+03 -.437E+00 0.309E+02 0.155E+02 -.257E-02 -.160E-02 0.479E-02
0.775E+02 -.245E+02 0.151E+03 -.796E+02 0.785E+01 -.178E+03 0.220E+01 0.167E+02 0.269E+02 0.429E-02 0.571E-02 -.447E-02
-----------------------------------------------------------------------------------------------
0.153E+02 -.539E+02 -.433E+02 -.426E-13 0.675E-13 -.284E-13 -.153E+02 0.539E+02 0.433E+02 0.101E-01 0.527E-02 0.768E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.39289 9.63992 10.66446 -0.028996 0.129804 -0.048063
23.57961 9.90387 9.28321 0.089095 0.027196 -0.007804
24.16005 11.02000 9.64476 0.008751 -0.025061 0.024541
4.64944 7.76328 11.47767 -0.112218 -0.047158 0.069074
8.78071 10.49233 9.67090 -0.010599 0.009095 0.017708
4.36463 11.49992 10.23409 0.015684 0.033687 0.026558
22.95695 9.53162 8.47569 -0.075732 -0.018261 -0.018371
24.05292 11.95291 9.07182 -0.022296 0.021511 -0.055555
24.78938 11.08979 10.53771 -0.002165 -0.010359 0.056602
4.71187 6.76567 11.93605 -0.058122 0.015644 -0.024411
4.29904 8.48008 12.24387 0.104718 -0.039177 -0.004094
3.90212 7.75287 10.66698 0.068307 -0.051113 -0.038714
9.76267 9.99667 9.71394 -0.034885 0.010263 -0.049263
8.69038 11.04621 8.72206 0.002045 -0.057182 0.004580
8.71875 11.21137 10.50506 0.010012 0.019141 0.003692
3.29990 11.21720 10.18993 0.044976 0.051389 -0.054685
4.59065 11.83283 11.26275 0.036015 -0.028320 -0.045854
4.55410 12.33883 9.54348 -0.080152 -0.038071 0.033733
5.94868 8.08292 10.97748 0.056630 -0.028166 0.020115
7.76589 9.48819 9.75853 -0.084474 -0.008738 0.094082
5.15478 10.37958 9.84053 0.073405 0.033876 -0.003871
-----------------------------------------------------------------------------------
total drift: -0.000216 0.017064 -0.003565
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.2831427894 eV
energy without entropy= -112.2889406948 energy(sigma->0) = -112.28507542
d Force = 0.1790874E-02[ 0.147E-02, 0.211E-02] d Energy = 0.1787795E-02 0.308E-05
d Force = 0.8983750E+00[ 0.901E+00, 0.896E+00] d Ewald = 0.8983747E+00 0.238E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.001788 1 .order -0.001791 -0.002114 -0.001468
(g-gl).g = 0.103E-01 g.g = 0.131E-01 gl.gl = 0.282E-01
g(Force) = 0.131E-01 g(Stress)= 0.000E+00 ortho =-0.648E-04
gamma = 0.36656
trial = 0.16110
opt step = 0.52724 (harmonic = 0.52724) maximal distance =0.00919646
next E = -112.284814 (d E = -0.00346)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.4803303E-03 (-0.1030550E+00)
number of electron 53.9999960 magnetization 1.9999991
augmentation part 2.4472897 magnetization 0.0645340
free energy = -0.112282655973E+03 energy without entropy= -0.112288453878E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 2) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.2042199E-02 (-0.2610087E-02)
number of electron 53.9999960 magnetization 1.9999991
augmentation part 2.4461173 magnetization 0.0645114
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8039
0.8039
free energy = -0.112284698172E+03 energy without entropy= -0.112290496077E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 3) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) : 0.6785365E-04 (-0.5861857E-04)
number of electron 53.9999960 magnetization 1.9999991
augmentation part 2.4466466 magnetization 0.0644752
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2141
0.9202 1.5079
free energy = -0.112284630318E+03 energy without entropy= -0.112290428223E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 4) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.5407569E-04 (-0.7851668E-04)
number of electron 53.9999960 magnetization 1.9999991
augmentation part 2.4468628 magnetization 0.0644475
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1593
1.9562 0.8534 0.6684
free energy = -0.112284684394E+03 energy without entropy= -0.112290482299E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 5) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.4633767E-04 (-0.1113431E-04)
number of electron 53.9999960 magnetization 1.9999991
augmentation part 2.4467586 magnetization 0.0644543
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1741
2.2264 0.9066 0.9066 0.6567
free energy = -0.112284730731E+03 energy without entropy= -0.112290528637E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 6) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.2396913E-04 (-0.9524967E-05)
number of electron 53.9999960 magnetization 1.9999991
augmentation part 2.4467561 magnetization 0.0644542
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1509
2.4269 0.9703 0.9703 0.6242 0.7630
free energy = -0.112284754701E+03 energy without entropy= -0.112290552606E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 7) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.1465039E-04 (-0.7425084E-06)
number of electron 53.9999960 magnetization 1.9999991
augmentation part 2.4467534 magnetization 0.0644573
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1227
2.3846 1.0278 1.0278 0.8430 0.8430 0.6098
free energy = -0.112284769351E+03 energy without entropy= -0.112290567256E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 8) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.2042899E-04 (-0.3823163E-06)
number of electron 53.9999960 magnetization 1.9999991
augmentation part 2.4467301 magnetization 0.0644584
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1859
2.4898 1.3159 1.3159 0.9319 0.9319 0.6991 0.6167
free energy = -0.112284789780E+03 energy without entropy= -0.112290587685E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 9) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.2010614E-04 (-0.8952198E-07)
number of electron 53.9999960 magnetization 1.9999991
augmentation part 2.4467304 magnetization 0.0644560
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1903
2.5418 1.8495 0.9183 0.9183 1.0817 0.8927 0.6134 0.7069
free energy = -0.112284809886E+03 energy without entropy= -0.112290607791E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 10) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1260024E-04 (-0.6977299E-07)
number of electron 53.9999960 magnetization 1.9999991
augmentation part 2.4467266 magnetization 0.0644548
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1873
2.5328 1.9650 0.9503 0.9503 1.0862 1.0862 0.8235 0.6153 0.6764
free energy = -0.112284822486E+03 energy without entropy= -0.112290620392E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 11) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1142070E-04 (-0.3906597E-07)
number of electron 53.9999960 magnetization 1.9999991
augmentation part 2.4467287 magnetization 0.0644548
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2146
2.5128 2.0460 1.3976 1.3976 0.9299 0.9299 0.8267 0.8267 0.6183 0.6604
free energy = -0.112284833907E+03 energy without entropy= -0.112290631812E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 12) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1269508E-04 (-0.2892347E-07)
number of electron 53.9999960 magnetization 1.9999991
augmentation part 2.4467284 magnetization 0.0644542
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2701
2.7529 2.4010 0.9543 0.9543 1.5230 1.3473 1.0273 1.0273 0.7112 0.6578
0.6145
free energy = -0.112284846602E+03 energy without entropy= -0.112290644508E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 13) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.7132727E-05 (-0.1506994E-07)
number of electron 53.9999960 magnetization 1.9999991
augmentation part 2.4467284 magnetization 0.0644542
free energy = -0.112284853735E+03 energy without entropy= -0.112290651640E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.0520 2 -59.0236 3 -58.8990 4 -59.6191 5 -59.6805
6 -59.7652 7 -42.7964 8 -42.3664 9 -42.3290 10 -41.9179
11 -41.9751 12 -41.8423 13 -41.8955 14 -41.8924 15 -41.9984
16 -41.9714 17 -42.0501 18 -41.9565 19 -80.4582 20 -80.5293
21 -80.5683
E-fermi : -4.4221 XC(G=0): -0.2863 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.6161 1.00000
2 -25.0488 1.00000
3 -24.9451 1.00000
4 -18.9796 1.00000
5 -17.3086 1.00000
6 -16.8012 1.00000
7 -16.5833 1.00000
8 -14.1385 1.00000
9 -13.2363 1.00000
10 -11.9797 1.00000
11 -11.7508 1.00000
12 -11.2877 1.00000
13 -11.1202 1.00000
14 -10.9284 1.00000
15 -10.8132 1.00000
16 -10.7014 1.00000
17 -10.6048 1.00000
18 -10.4528 1.00000
19 -10.3893 1.00000
20 -8.3709 1.00000
21 -7.6888 1.00000
22 -7.4323 1.00000
23 -7.1817 1.00000
24 -7.0428 1.00000
25 -6.9821 1.00000
26 -6.4443 1.00000
27 -5.4584 1.00000
28 -4.5905 1.00000
29 -1.0962 -0.00000
30 -0.5607 -0.00000
31 -0.3652 -0.00000
32 -0.3094 -0.00000
33 -0.0930 -0.00000
34 -0.0077 -0.00000
35 0.0817 -0.00000
36 0.1627 -0.00000
37 0.1998 -0.00000
38 0.2394 -0.00000
39 0.2728 -0.00000
40 0.3233 -0.00000
41 0.3564 -0.00000
42 0.3883 -0.00000
43 0.4012 -0.00000
44 0.4655 -0.00000
45 0.4885 -0.00000
46 0.5071 -0.00000
47 0.5583 -0.00000
48 0.5624 -0.00000
49 0.6049 -0.00000
50 0.6239 -0.00000
51 0.6688 -0.00000
52 0.6771 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5032 1.00000
2 -24.9381 1.00000
3 -24.8363 1.00000
4 -18.5832 1.00000
5 -17.2742 1.00000
6 -16.7721 1.00000
7 -16.5567 1.00000
8 -13.6616 1.00000
9 -13.1120 1.00000
10 -11.9087 1.00000
11 -11.6807 1.00000
12 -11.0093 1.00000
13 -10.9730 1.00000
14 -10.9013 1.00000
15 -10.7855 1.00000
16 -10.6743 1.00000
17 -10.5774 1.00000
18 -10.3617 1.00000
19 -10.1303 1.00000
20 -8.0776 1.00000
21 -7.6188 1.00000
22 -7.2839 1.00000
23 -7.1117 1.00000
24 -6.8580 1.00000
25 -6.8402 1.00000
26 -6.3921 1.00000
27 -2.9433 -0.00000
28 -2.8905 -0.00000
29 -0.8113 -0.00000
30 -0.4802 -0.00000
31 -0.2668 -0.00000
32 -0.1960 -0.00000
33 -0.0436 -0.00000
34 0.0998 -0.00000
35 0.1685 -0.00000
36 0.1872 -0.00000
37 0.2875 -0.00000
38 0.2968 -0.00000
39 0.3344 -0.00000
40 0.3706 -0.00000
41 0.4033 -0.00000
42 0.4397 -0.00000
43 0.4816 -0.00000
44 0.5209 -0.00000
45 0.5302 -0.00000
46 0.5655 -0.00000
47 0.5972 -0.00000
48 0.6143 -0.00000
49 0.6543 -0.00000
50 0.6736 -0.00000
51 0.7016 -0.00000
52 0.7146 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.691 27.480 0.001 0.001 0.002 0.002 0.001 0.004
27.480 38.355 0.001 0.001 0.003 0.002 0.001 0.005
0.001 0.001 4.367 0.003 0.000 8.148 0.005 0.001
0.001 0.001 0.003 4.370 0.001 0.005 8.152 0.001
0.002 0.003 0.000 0.001 4.366 0.001 0.001 8.145
0.002 0.002 8.148 0.005 0.001 15.211 0.009 0.001
0.001 0.001 0.005 8.152 0.001 0.009 15.219 0.002
0.004 0.005 0.001 0.001 8.145 0.001 0.002 15.205
pseudopotential strength for first ion, spin component: 2
19.621 27.383 -0.012 -0.020 -0.003 -0.023 -0.037 -0.005
27.383 38.220 -0.017 -0.027 -0.004 -0.031 -0.051 -0.007
-0.012 -0.017 4.339 -0.005 -0.002 8.095 -0.009 -0.003
-0.020 -0.027 -0.005 4.334 -0.002 -0.009 8.086 -0.003
-0.003 -0.004 -0.002 -0.002 4.342 -0.003 -0.003 8.101
-0.023 -0.031 8.095 -0.009 -0.003 15.113 -0.016 -0.006
-0.037 -0.051 -0.009 8.086 -0.003 -0.016 15.097 -0.006
-0.005 -0.007 -0.003 -0.003 8.101 -0.006 -0.006 15.123
total augmentation occupancy for first ion, spin component: 1
10.177 -5.307 -1.680 -2.413 -0.460 0.609 0.864 0.163
-5.307 3.090 1.136 1.632 0.299 -0.364 -0.512 -0.093
-1.680 1.136 4.869 -1.039 -0.367 -1.534 0.420 0.161
-2.413 1.632 -1.039 3.397 -0.471 0.420 -0.954 0.183
-0.460 0.299 -0.367 -0.471 5.560 0.160 0.182 -1.808
0.609 -0.364 -1.534 0.420 0.160 0.515 -0.152 -0.061
0.864 -0.512 0.420 -0.954 0.182 -0.152 0.303 -0.066
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total augmentation occupancy for first ion, spin component: 2
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-0.009 0.164 0.282 0.262 0.056 -0.054 -0.010 -0.000
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-0.003 -0.003 -0.000 -0.001 -0.050 -0.002 -0.002 0.019
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1591.37449 1396.29353 258.44308 165.20969 -367.28802 -299.61988
Hartree 2091.38986 1942.28228 1122.28088 85.30277 -304.71285 -246.00103
E(xc) -214.31963 -214.22641 -215.07070 0.36583 0.06308 0.11196
Local -4237.06861 -3894.72668 -1966.54887 -240.19647 671.75137 543.77331
n-local -86.29525 -90.19084 -95.89666 1.10364 -1.27899 -3.50713
augment 13.35745 14.22091 16.08333 -0.38584 0.04527 0.86571
Kinetic 836.94712 842.52522 876.47964 -11.40460 1.45257 4.44931
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.6704292 -2.8778434 -3.2851537 -0.0049857 0.0324317 0.0722438
in kB -0.4900565 -0.3842346 -0.4386166 -0.0006657 0.0043301 0.0096456
external PRESSURE = -0.4376359 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.479E+02 -.600E+02 -.112E+03 0.476E+02 0.606E+02 0.113E+03 0.191E+00 -.597E+00 -.130E+01 -.191E-03 -.160E-03 -.852E-04
0.514E+02 0.115E+03 0.975E+01 -.514E+02 -.118E+03 -.839E+01 0.111E-01 0.280E+01 -.149E+01 -.150E-03 0.139E-03 0.864E-04
-.305E+02 -.786E+02 -.275E+02 0.312E+02 0.800E+02 0.277E+02 -.640E+00 -.144E+01 -.104E+00 -.157E-03 0.955E-04 0.896E-04
0.151E+03 0.112E+03 -.870E+02 -.157E+03 -.114E+03 0.890E+02 0.603E+01 0.213E+01 -.207E+01 0.598E-04 -.885E-04 -.270E-03
-.177E+03 -.106E+03 0.330E+02 0.182E+03 0.110E+03 -.338E+02 -.515E+01 -.453E+01 0.805E+00 0.387E-03 0.420E-03 -.290E-03
0.127E+03 -.166E+03 -.209E+02 -.131E+03 0.172E+03 0.225E+02 0.399E+01 -.547E+01 -.155E+01 -.123E-03 0.745E-04 -.717E-04
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0.484E+01 -.522E+02 0.263E+02 -.542E+01 0.569E+02 -.293E+02 0.560E+00 -.463E+01 0.286E+01 -.404E-04 0.189E-04 0.222E-04
-.306E+02 -.916E+01 -.465E+02 0.338E+02 0.948E+01 0.512E+02 -.322E+01 -.323E+00 -.460E+01 -.428E-04 0.203E-04 0.144E-04
0.128E+02 0.730E+02 -.372E+02 -.125E+02 -.783E+02 0.395E+02 -.366E+00 0.520E+01 -.236E+01 -.658E-04 -.399E-04 -.347E-04
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0.582E+01 -.454E+02 -.634E+02 -.468E+01 0.471E+02 0.686E+02 -.111E+01 -.172E+01 -.518E+01 -.333E-04 0.859E-05 -.322E-04
0.613E+01 -.699E+02 0.392E+02 -.526E+01 0.741E+02 -.427E+02 -.951E+00 -.428E+01 0.350E+01 -.151E-05 0.345E-05 -.214E-04
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-.125E+03 0.120E+03 0.959E+02 0.126E+03 -.151E+03 -.111E+03 -.598E+00 0.311E+02 0.153E+02 -.350E-04 0.304E-03 -.319E-03
0.771E+02 -.244E+02 0.152E+03 -.791E+02 0.785E+01 -.179E+03 0.212E+01 0.166E+02 0.270E+02 -.135E-03 0.141E-03 -.275E-03
-----------------------------------------------------------------------------------------------
0.157E+02 -.536E+02 -.429E+02 0.711E-13 -.391E-13 0.000E+00 -.157E+02 0.537E+02 0.429E+02 -.774E-03 0.833E-03 -.174E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.39353 9.64630 10.66214 -0.112359 -0.001732 0.042644
23.58232 9.90365 9.28401 -0.027215 -0.072132 -0.128847
24.16126 11.01986 9.64393 0.032874 0.019706 0.061901
4.64620 7.75966 11.48106 0.042746 0.040391 -0.066285
8.78056 10.49090 9.67014 -0.016315 0.002312 0.026167
4.36546 11.50287 10.23268 -0.031642 0.006738 0.018640
22.95470 9.53185 8.47476 0.006055 0.022893 0.077682
24.05227 11.95245 9.07148 -0.020014 0.029943 -0.060252
24.78829 11.09003 10.53859 0.004466 -0.004458 0.049453
4.71383 6.76366 11.93411 -0.054384 -0.076261 0.015073
4.29426 8.47168 12.24679 0.072719 0.013629 0.046871
3.90451 7.74933 10.66627 0.044934 -0.050480 -0.042317
9.76469 9.99758 9.71326 -0.069148 0.013889 -0.055227
8.68735 11.04520 8.72130 0.004073 -0.072474 0.014732
8.71720 11.20990 10.50448 0.016387 0.019159 -0.002322
3.29980 11.21755 10.18941 0.089332 0.066177 -0.051153
4.59377 11.83246 11.26090 0.030093 -0.014134 -0.018560
4.55240 12.34376 9.54463 -0.080299 -0.028668 0.021160
5.94945 8.08699 10.98361 -0.011155 0.031509 0.042112
7.76584 9.48498 9.76167 0.010730 0.023339 0.037386
5.15776 10.38541 9.83578 0.068123 0.030654 -0.028860
-----------------------------------------------------------------------------------
total drift: 0.008079 0.012619 -0.002983
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.2848537349 eV
energy without entropy= -112.2906516402 energy(sigma->0) = -112.28678637
d Force = 0.1719605E-02[ 0.103E-03, 0.334E-02] d Energy = 0.1710946E-02 0.866E-05
d Force = 0.2060714E+01[ 0.207E+01, 0.205E+01] d Ewald = 0.2060712E+01 0.166E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 1) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1111389E-02 (-0.1473050E-01)
number of electron 53.9999963 magnetization 1.9999991
augmentation part 2.4467320 magnetization 0.0644741
free energy = -0.112285957991E+03 energy without entropy= -0.112291755896E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 2) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.2598242E-03 (-0.3474828E-03)
number of electron 53.9999963 magnetization 1.9999991
augmentation part 2.4463580 magnetization 0.0644696
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8149
0.8149
free energy = -0.112286217815E+03 energy without entropy= -0.112292015721E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 3) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) : 0.5554069E-05 (-0.8468913E-05)
number of electron 53.9999963 magnetization 1.9999991
augmentation part 2.4463580 magnetization 0.0644696
free energy = -0.112286212261E+03 energy without entropy= -0.112292010166E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.0507 2 -59.0245 3 -58.9010 4 -59.6185 5 -59.6778
6 -59.7681 7 -42.8084 8 -42.3595 9 -42.3337 10 -41.9158
11 -41.9770 12 -41.8476 13 -41.8973 14 -41.8924 15 -41.9973
16 -41.9823 17 -42.0581 18 -41.9655 19 -80.4521 20 -80.5258
21 -80.5743
E-fermi : -4.4199 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
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2 -25.0484 1.00000
3 -24.9402 1.00000
4 -18.9709 1.00000
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24 -7.0368 1.00000
25 -6.9830 1.00000
26 -6.4459 1.00000
27 -5.4607 1.00000
28 -4.5883 1.00000
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50 0.6223 -0.00000
51 0.6691 -0.00000
52 0.6728 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5013 1.00000
2 -24.9377 1.00000
3 -24.8315 1.00000
4 -18.5742 1.00000
5 -17.2764 1.00000
6 -16.7785 1.00000
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14 -10.9025 1.00000
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22 -7.2877 1.00000
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48 0.6076 -0.00000
49 0.6531 -0.00000
50 0.6710 -0.00000
51 0.6959 -0.00000
52 0.7189 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
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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27.480 38.355 0.002 0.001 0.003 0.002 0.001 0.005
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0.002 0.002 8.148 0.005 0.001 15.211 0.009 0.001
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0.004 0.005 0.001 0.001 8.145 0.001 0.002 15.205
pseudopotential strength for first ion, spin component: 2
19.621 27.383 -0.012 -0.020 -0.003 -0.023 -0.037 -0.005
27.383 38.220 -0.017 -0.027 -0.004 -0.031 -0.051 -0.007
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total augmentation occupancy for first ion, spin component: 1
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total augmentation occupancy for first ion, spin component: 2
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1591.29232 1395.39034 259.06801 164.67624 -367.74765 -298.96206
Hartree 2091.23690 1941.84467 1122.52471 85.15677 -305.01331 -245.75841
E(xc) -214.31985 -214.22748 -215.06937 0.36604 0.06283 0.11254
Local -4236.80408 -3893.49844 -1967.35182 -239.56383 672.49099 542.92964
n-local -86.28756 -90.19018 -95.90026 1.08077 -1.28761 -3.50237
augment 13.35545 14.22148 16.08298 -0.38312 0.04808 0.86449
Kinetic 836.94727 842.54532 876.44782 -11.37772 1.47137 4.40979
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.6354016 -2.9701343 -3.2537813 -0.0448519 0.0246883 0.0936397
in kB -0.4853798 -0.3965568 -0.4344279 -0.0059884 0.0032963 0.0125023
external PRESSURE = -0.4387882 kB Pullay stress = 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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0.621E+01 -.699E+02 0.392E+02 -.533E+01 0.742E+02 -.427E+02 -.946E+00 -.429E+01 0.351E+01 0.388E-03 0.304E-03 -.183E-02
-.101E+03 0.200E+03 -.390E+02 0.128E+03 -.222E+03 0.323E+02 -.266E+02 0.227E+02 0.679E+01 -.177E-01 -.354E-01 -.643E-01
-.126E+03 0.120E+03 0.956E+02 0.126E+03 -.151E+03 -.111E+03 -.618E+00 0.311E+02 0.153E+02 -.718E-02 0.164E-01 -.366E-01
0.770E+02 -.246E+02 0.152E+03 -.789E+02 0.818E+01 -.179E+03 0.208E+01 0.165E+02 0.271E+02 -.647E-01 -.607E-01 0.365E-01
-----------------------------------------------------------------------------------------------
0.158E+02 -.534E+02 -.427E+02 0.853E-13 -.675E-13 0.000E+00 -.157E+02 0.535E+02 0.428E+02 -.111E+00 -.688E-01 -.651E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.39245 9.64826 10.66190 -0.089372 -0.029633 0.058535
23.58285 9.90277 9.28281 0.027611 0.011263 -0.069359
24.16200 11.02003 9.64437 -0.015150 -0.033679 0.014285
4.64568 7.75900 11.48136 0.070547 0.021227 -0.055946
8.78033 10.49048 9.67020 -0.027682 0.003346 0.026156
4.36536 11.50386 10.23246 -0.003395 -0.005365 0.007886
22.95407 9.53218 8.47534 -0.010007 0.011707 0.047727
24.05184 11.95265 9.07070 -0.014340 0.012317 -0.042874
24.78800 11.09005 10.53942 0.009989 -0.003238 0.050975
4.71382 6.76217 11.93368 -0.051012 -0.063886 0.007933
4.29360 8.46924 12.24822 0.060918 0.020548 0.047035
3.90576 7.74766 10.66557 0.033475 -0.043124 -0.046829
9.76453 9.99802 9.71242 -0.061218 0.006767 -0.051374
8.68646 11.04406 8.72123 0.001922 -0.067497 0.010501
8.71690 11.20966 10.50427 0.019018 0.021998 -0.001659
3.30079 11.21840 10.18867 0.064739 0.053598 -0.046425
4.59507 11.83219 11.26011 0.026559 -0.007408 -0.003593
4.55097 12.34496 9.54523 -0.073137 -0.016491 0.011451
5.94956 8.08861 10.98598 -0.015704 0.035246 0.036587
7.76594 9.48425 9.76306 0.006794 0.026656 0.038089
5.15945 10.38757 9.83398 0.039445 0.045647 -0.039102
-----------------------------------------------------------------------------------
total drift: 0.005235 0.006499 -0.003127
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.2862122611 eV
energy without entropy= -112.2920101665 energy(sigma->0) = -112.28814490
d Force = 0.1389646E-02[ 0.117E-02, 0.161E-02] d Energy = 0.1358526E-02 0.311E-04
d Force = 0.3604517E+00[ 0.363E+00, 0.358E+00] d Ewald = 0.3604517E+00-0.280E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.001359 1 .order -0.001390 -0.001605 -0.001174
(g-gl).g = 0.635E-02 g.g = 0.671E-02 gl.gl = 0.131E-01
g(Force) = 0.671E-02 g(Stress)= 0.000E+00 ortho = 0.281E-03
gamma = 0.48314
trial = 0.23433
opt step = 0.87228 (harmonic = 0.87228) maximal distance =0.00882032
next E = -112.287842 (d E = -0.00299)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 1) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.4584599E-03 (-0.1086228E+00)
number of electron 53.9999975 magnetization 1.9999991
augmentation part 2.4465578 magnetization 0.0644887
free energy = -0.112285759355E+03 energy without entropy= -0.112291557261E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 2) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.1843869E-02 (-0.2490946E-02)
number of electron 53.9999975 magnetization 1.9999991
augmentation part 2.4456690 magnetization 0.0644748
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8425
0.8425
free energy = -0.112287603224E+03 energy without entropy= -0.112293401129E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 3) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) : 0.2510978E-04 (-0.6303421E-04)
number of electron 53.9999975 magnetization 1.9999991
augmentation part 2.4460225 magnetization 0.0644500
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2479
0.9261 1.5697
free energy = -0.112287578114E+03 energy without entropy= -0.112293376020E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 4) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1632063E-04 (-0.5086484E-04)
number of electron 53.9999975 magnetization 1.9999991
augmentation part 2.4463284 magnetization 0.0644198
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2544
2.1411 0.9144 0.7077
free energy = -0.112287594435E+03 energy without entropy= -0.112293392340E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 5) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.9095894E-04 (-0.9603102E-05)
number of electron 53.9999975 magnetization 1.9999991
augmentation part 2.4461997 magnetization 0.0644247
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1958
2.3006 0.8889 0.8889 0.7046
free energy = -0.112287685394E+03 energy without entropy= -0.112293483299E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 6) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.4357588E-04 (-0.5583369E-05)
number of electron 53.9999975 magnetization 1.9999991
augmentation part 2.4461473 magnetization 0.0644254
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1775
2.4423 1.0427 1.0427 0.6798 0.6798
free energy = -0.112287728970E+03 energy without entropy= -0.112293526875E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 7) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.2995508E-04 (-0.5114686E-06)
number of electron 53.9999975 magnetization 1.9999991
augmentation part 2.4461477 magnetization 0.0644238
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1571
2.3982 1.0660 1.0660 0.8887 0.8887 0.6349
free energy = -0.112287758925E+03 energy without entropy= -0.112293556830E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 8) ---------------------------------------
eigenvalue-minimisations : 196
total energy-change (2. order) :-0.3483083E-04 (-0.3105646E-06)
number of electron 53.9999975 magnetization 1.9999991
augmentation part 2.4461372 magnetization 0.0644240
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2056
2.5042 1.5574 1.1725 0.9419 0.9419 0.7020 0.6193
free energy = -0.112287793756E+03 energy without entropy= -0.112293591661E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 9) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.2307587E-04 (-0.9148793E-07)
number of electron 53.9999975 magnetization 1.9999991
augmentation part 2.4461323 magnetization 0.0644219
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1904
2.5619 1.6874 0.9356 0.9356 1.1919 0.8924 0.7018 0.6166
free energy = -0.112287816831E+03 energy without entropy= -0.112293614737E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 10) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.1822827E-04 (-0.3971135E-07)
number of electron 53.9999975 magnetization 1.9999991
augmentation part 2.4461363 magnetization 0.0644205
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2510
2.5939 2.1316 1.2733 1.2733 0.9578 0.9578 0.7734 0.6813 0.6164
free energy = -0.112287835060E+03 energy without entropy= -0.112293632965E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 11) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.1981456E-04 (-0.5486172E-07)
number of electron 53.9999975 magnetization 1.9999991
augmentation part 2.4461385 magnetization 0.0644194
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2649
2.6777 2.3719 1.4219 1.4219 0.9399 0.9399 0.8278 0.7861 0.6266 0.6354
free energy = -0.112287854874E+03 energy without entropy= -0.112293652780E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 12) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.8604917E-05 (-0.2396154E-07)
number of electron 53.9999975 magnetization 1.9999991
augmentation part 2.4461385 magnetization 0.0644194
free energy = -0.112287863479E+03 energy without entropy= -0.112293661385E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.0438 2 -59.0320 3 -58.9127 4 -59.6173 5 -59.6657
6 -59.7695 7 -42.8367 8 -42.3439 9 -42.3440 10 -41.9014
11 -41.9847 12 -41.8630 13 -41.8979 14 -41.8870 15 -41.9909
16 -42.0180 17 -42.0822 18 -41.9851 19 -80.4431 20 -80.5111
21 -80.5844
E-fermi : -4.4105 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 -25.6072 1.00000
2 -25.0439 1.00000
3 -24.9255 1.00000
4 -18.9529 1.00000
5 -17.3147 1.00000
6 -16.8223 1.00000
7 -16.5777 1.00000
8 -14.1588 1.00000
9 -13.2306 1.00000
10 -11.9797 1.00000
11 -11.7316 1.00000
12 -11.2676 1.00000
13 -11.1346 1.00000
14 -10.9319 1.00000
15 -10.8103 1.00000
16 -10.7009 1.00000
17 -10.6231 1.00000
18 -10.4643 1.00000
19 -10.3785 1.00000
20 -8.3753 1.00000
21 -7.6879 1.00000
22 -7.4433 1.00000
23 -7.1701 1.00000
24 -7.0237 1.00000
25 -6.9845 1.00000
26 -6.4474 1.00000
27 -5.4694 1.00000
28 -4.5789 1.00000
29 -1.1267 -0.00000
30 -0.5641 -0.00000
31 -0.3580 -0.00000
32 -0.3099 -0.00000
33 -0.0962 -0.00000
34 -0.0125 -0.00000
35 0.0819 -0.00000
36 0.1563 -0.00000
37 0.2025 -0.00000
38 0.2395 -0.00000
39 0.2738 -0.00000
40 0.3191 -0.00000
41 0.3549 -0.00000
42 0.3837 -0.00000
43 0.3981 -0.00000
44 0.4641 -0.00000
45 0.4881 -0.00000
46 0.5077 -0.00000
47 0.5484 -0.00000
48 0.5536 -0.00000
49 0.6049 -0.00000
50 0.6195 -0.00000
51 0.6675 -0.00000
52 0.6731 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4941 1.00000
2 -24.9332 1.00000
3 -24.8174 1.00000
4 -18.5553 1.00000
5 -17.2804 1.00000
6 -16.7934 1.00000
7 -16.5510 1.00000
8 -13.6815 1.00000
9 -13.1058 1.00000
10 -11.9088 1.00000
11 -11.6614 1.00000
12 -11.0261 1.00000
13 -10.9525 1.00000
14 -10.9047 1.00000
15 -10.7800 1.00000
16 -10.6741 1.00000
17 -10.5982 1.00000
18 -10.3511 1.00000
19 -10.1484 1.00000
20 -8.0816 1.00000
21 -7.6188 1.00000
22 -7.2958 1.00000
23 -7.0996 1.00000
24 -6.8591 1.00000
25 -6.8212 1.00000
26 -6.3949 1.00000
27 -2.9452 -0.00000
28 -2.8785 -0.00000
29 -0.8413 -0.00000
30 -0.4831 -0.00000
31 -0.2544 -0.00000
32 -0.1966 -0.00000
33 -0.0486 -0.00000
34 0.0958 -0.00000
35 0.1621 -0.00000
36 0.1811 -0.00000
37 0.2804 -0.00000
38 0.2914 -0.00000
39 0.3388 -0.00000
40 0.3663 -0.00000
41 0.4065 -0.00000
42 0.4422 -0.00000
43 0.4774 -0.00000
44 0.5142 -0.00000
45 0.5253 -0.00000
46 0.5575 -0.00000
47 0.5917 -0.00000
48 0.6105 -0.00000
49 0.6506 -0.00000
50 0.6700 -0.00000
51 0.6912 -0.00000
52 0.7162 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.690 27.479 0.001 0.001 0.002 0.002 0.001 0.003
27.479 38.353 0.002 0.001 0.002 0.003 0.001 0.004
0.001 0.002 4.367 0.003 0.000 8.148 0.005 0.001
0.001 0.001 0.003 4.370 0.001 0.005 8.152 0.001
0.002 0.002 0.000 0.001 4.366 0.001 0.001 8.145
0.002 0.003 8.148 0.005 0.001 15.211 0.009 0.001
0.001 0.001 0.005 8.152 0.001 0.009 15.218 0.002
0.003 0.004 0.001 0.001 8.145 0.001 0.002 15.205
pseudopotential strength for first ion, spin component: 2
19.620 27.382 -0.012 -0.020 -0.003 -0.022 -0.037 -0.005
27.382 38.219 -0.017 -0.027 -0.004 -0.031 -0.051 -0.007
-0.012 -0.017 4.339 -0.005 -0.002 8.095 -0.009 -0.003
-0.020 -0.027 -0.005 4.334 -0.002 -0.009 8.086 -0.003
-0.003 -0.004 -0.002 -0.002 4.342 -0.003 -0.003 8.101
-0.022 -0.031 8.095 -0.009 -0.003 15.112 -0.016 -0.006
-0.037 -0.051 -0.009 8.086 -0.003 -0.016 15.097 -0.006
-0.005 -0.007 -0.003 -0.003 8.101 -0.006 -0.006 15.123
total augmentation occupancy for first ion, spin component: 1
10.192 -5.316 -1.645 -2.420 -0.483 0.596 0.867 0.172
-5.316 3.094 1.116 1.636 0.312 -0.355 -0.514 -0.098
-1.645 1.116 4.866 -1.061 -0.408 -1.533 0.428 0.176
-2.420 1.636 -1.061 3.412 -0.437 0.429 -0.960 0.170
-0.483 0.312 -0.408 -0.437 5.566 0.176 0.169 -1.809
0.596 -0.355 -1.533 0.429 0.176 0.515 -0.155 -0.067
0.867 -0.514 0.428 -0.960 0.169 -0.155 0.305 -0.061
0.172 -0.098 0.176 0.170 -1.809 -0.067 -0.061 0.615
total augmentation occupancy for first ion, spin component: 2
0.600 -0.397 -0.008 -0.032 -0.009 -0.015 -0.017 -0.003
-0.397 0.359 0.164 0.267 0.058 -0.008 -0.016 -0.003
-0.008 0.164 0.284 0.262 0.055 -0.055 -0.010 -0.000
-0.032 0.267 0.262 0.513 0.083 -0.010 -0.060 -0.001
-0.009 0.058 0.055 0.083 0.136 -0.001 -0.002 -0.050
-0.015 -0.008 -0.055 -0.010 -0.001 0.016 -0.004 -0.002
-0.017 -0.016 -0.010 -0.060 -0.002 -0.004 0.011 -0.002
-0.003 -0.003 -0.000 -0.001 -0.050 -0.002 -0.002 0.019
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1591.02664 1392.92640 260.78704 163.22503 -369.00076 -297.16672
Hartree 2090.81162 1940.66274 1123.18525 84.77179 -305.81389 -245.11509
E(xc) -214.32180 -214.23140 -215.06769 0.36722 0.06236 0.11331
Local -4236.00716 -3890.17884 -1969.50633 -237.87443 674.47745 540.66679
n-local -86.27907 -90.20725 -95.92279 1.01495 -1.30262 -3.48383
augment 13.35338 14.22506 16.08553 -0.37635 0.05631 0.86317
Kinetic 836.94872 842.60235 876.37103 -11.31284 1.51592 4.31133
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.5235317 -3.2567858 -3.1238115 -0.1846445 -0.0052250 0.1889590
in kB -0.4704435 -0.4348290 -0.4170750 -0.0246528 -0.0006976 0.0252288
external PRESSURE = -0.4407825 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.472E+02 -.598E+02 -.112E+03 0.468E+02 0.605E+02 0.113E+03 0.311E+00 -.780E+00 -.122E+01 -.855E-03 -.106E-03 -.154E-03
0.503E+02 0.114E+03 0.995E+01 -.501E+02 -.117E+03 -.847E+01 0.361E-01 0.289E+01 -.138E+01 -.296E-03 0.848E-04 0.227E-03
-.302E+02 -.780E+02 -.275E+02 0.308E+02 0.793E+02 0.276E+02 -.696E+00 -.152E+01 -.234E+00 -.302E-03 -.245E-04 0.129E-03
0.151E+03 0.112E+03 -.860E+02 -.157E+03 -.114E+03 0.879E+02 0.607E+01 0.210E+01 -.200E+01 -.449E-03 0.792E-04 -.435E-03
-.177E+03 -.106E+03 0.333E+02 0.182E+03 0.110E+03 -.341E+02 -.514E+01 -.451E+01 0.814E+00 -.295E-03 0.191E-03 -.238E-03
0.127E+03 -.165E+03 -.212E+02 -.131E+03 0.170E+03 0.228E+02 0.407E+01 -.546E+01 -.162E+01 -.869E-03 0.289E-03 -.941E-04
0.345E+02 0.244E+02 0.394E+02 -.379E+02 -.265E+02 -.437E+02 0.339E+01 0.205E+01 0.428E+01 -.835E-04 0.987E-05 0.384E-04
0.501E+01 -.520E+02 0.264E+02 -.559E+01 0.565E+02 -.292E+02 0.579E+00 -.458E+01 0.286E+01 -.603E-04 -.102E-04 0.332E-04
-.304E+02 -.912E+01 -.466E+02 0.336E+02 0.944E+01 0.513E+02 -.321E+01 -.321E+00 -.463E+01 -.352E-04 -.302E-05 0.520E-04
0.127E+02 0.730E+02 -.368E+02 -.123E+02 -.782E+02 0.391E+02 -.371E+00 0.518E+01 -.234E+01 -.146E-03 -.476E-04 -.729E-04
0.408E+02 -.204E+02 -.628E+02 -.426E+02 0.240E+02 0.668E+02 0.184E+01 -.351E+01 -.392E+01 -.176E-03 0.434E-04 -.582E-04
0.646E+02 0.241E+02 0.367E+02 -.684E+02 -.242E+02 -.410E+02 0.377E+01 0.771E-01 0.419E+01 -.168E-03 0.116E-04 -.130E-03
-.798E+02 0.172E+02 0.209E+01 0.849E+02 -.197E+02 -.193E+01 -.506E+01 0.251E+01 -.210E+00 -.252E-04 0.392E-04 -.765E-04
-.204E+02 -.442E+02 0.620E+02 0.199E+02 0.470E+02 -.668E+02 0.469E+00 -.281E+01 0.483E+01 -.816E-04 0.323E-04 -.647E-04
-.266E+02 -.568E+02 -.447E+02 0.264E+02 0.605E+02 0.489E+02 0.251E+00 -.366E+01 -.420E+01 -.824E-04 0.538E-04 -.587E-04
0.793E+02 -.564E+01 0.235E+01 -.847E+02 0.421E+01 -.262E+01 0.545E+01 0.145E+01 0.235E+00 -.111E-03 0.448E-04 -.407E-04
0.562E+01 -.453E+02 -.636E+02 -.445E+01 0.470E+02 0.689E+02 -.115E+01 -.170E+01 -.522E+01 -.211E-03 0.478E-04 -.898E-04
0.642E+01 -.701E+02 0.392E+02 -.554E+01 0.744E+02 -.427E+02 -.931E+00 -.432E+01 0.351E+01 -.202E-03 0.127E-04 0.173E-05
-.101E+03 0.198E+03 -.407E+02 0.127E+03 -.221E+03 0.342E+02 -.268E+02 0.225E+02 0.647E+01 -.114E-02 -.252E-03 -.953E-03
-.126E+03 0.121E+03 0.947E+02 0.127E+03 -.152E+03 -.110E+03 -.678E+00 0.313E+02 0.150E+02 -.947E-03 0.253E-03 -.567E-03
0.765E+02 -.251E+02 0.153E+03 -.785E+02 0.907E+01 -.181E+03 0.192E+01 0.161E+02 0.273E+02 -.184E-02 0.125E-03 -.625E-04
-----------------------------------------------------------------------------------------------
0.159E+02 -.531E+02 -.425E+02 -.284E-13 0.000E+00 -.284E-13 -.159E+02 0.531E+02 0.425E+02 -.838E-02 0.874E-03 -.261E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.38953 9.65358 10.66126 -0.008052 -0.114376 0.103996
23.58429 9.90036 9.27952 0.181678 0.242116 0.093858
24.16404 11.02052 9.64557 -0.149502 -0.185257 -0.118413
4.64427 7.75719 11.48217 0.150557 -0.021007 -0.029237
8.77971 10.48935 9.67037 -0.058172 0.005942 0.029211
4.36508 11.50655 10.23184 0.078577 -0.035571 -0.021922
22.95235 9.53308 8.47695 -0.057329 -0.020549 -0.035139
24.05067 11.95318 9.06856 0.000372 -0.038780 0.004714
24.78721 11.09012 10.54168 0.024500 -0.001084 0.056746
4.71380 6.75814 11.93251 -0.042178 -0.030731 -0.011394
4.29180 8.46259 12.25212 0.030152 0.038325 0.046438
3.90916 7.74312 10.66367 0.001903 -0.024081 -0.062014
9.76411 9.99921 9.71014 -0.037991 -0.013591 -0.041415
8.68403 11.04098 8.72105 -0.004721 -0.053665 -0.003362
8.71609 11.20901 10.50371 0.026047 0.029779 0.000651
3.30346 11.22073 10.18666 -0.010065 0.015467 -0.034855
4.59862 11.83144 11.25798 0.018065 0.011235 0.042427
4.54707 12.34823 9.54684 -0.054911 0.020596 -0.017303
5.94987 8.09301 10.99243 -0.047475 0.056041 0.031685
7.76623 9.48226 9.76685 -0.003412 0.031407 0.044772
5.16405 10.39342 9.82909 -0.038044 0.087785 -0.079443
-----------------------------------------------------------------------------------
total drift: 0.007287 0.007243 -0.000284
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.2878634792 eV
energy without entropy= -112.2936613845 energy(sigma->0) = -112.28979611
d Force = 0.1627450E-02[ 0.586E-04, 0.320E-02] d Energy = 0.1651218E-02-0.238E-04
d Force = 0.1010598E+01[ 0.103E+01, 0.989E+00] d Ewald = 0.1010599E+01-0.771E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 1) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.7876572E-03 (-0.7330744E-02)
number of electron 53.9999978 magnetization 1.9999991
augmentation part 2.4463108 magnetization 0.0644173
free energy = -0.112288642531E+03 energy without entropy= -0.112294440437E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 2) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.1273174E-03 (-0.1713952E-03)
number of electron 53.9999978 magnetization 1.9999991
augmentation part 2.4463016 magnetization 0.0644160
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8239
0.8239
free energy = -0.112288769849E+03 energy without entropy= -0.112294567754E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 3) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) : 0.2237583E-05 (-0.3924033E-05)
number of electron 53.9999978 magnetization 1.9999991
augmentation part 2.4463016 magnetization 0.0644160
free energy = -0.112288767611E+03 energy without entropy= -0.112294565517E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.0443 2 -59.0303 3 -58.9131 4 -59.6181 5 -59.6636
6 -59.7701 7 -42.8320 8 -42.3384 9 -42.3390 10 -41.9001
11 -41.9813 12 -41.8619 13 -41.8972 14 -41.8864 15 -41.9904
16 -42.0210 17 -42.0845 18 -41.9891 19 -80.4441 20 -80.5093
21 -80.5866
E-fermi : -4.4102 XC(G=0): -0.2893 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.6087 1.00000
2 -25.0448 1.00000
3 -24.9284 1.00000
4 -18.9575 1.00000
5 -17.3153 1.00000
6 -16.8236 1.00000
7 -16.5765 1.00000
8 -14.1526 1.00000
9 -13.2311 1.00000
10 -11.9809 1.00000
11 -11.7307 1.00000
12 -11.2672 1.00000
13 -11.1376 1.00000
14 -10.9325 1.00000
15 -10.8109 1.00000
16 -10.7011 1.00000
17 -10.6255 1.00000
18 -10.4642 1.00000
19 -10.3796 1.00000
20 -8.3750 1.00000
21 -7.6866 1.00000
22 -7.4434 1.00000
23 -7.1688 1.00000
24 -7.0274 1.00000
25 -6.9848 1.00000
26 -6.4476 1.00000
27 -5.4652 1.00000
28 -4.5786 1.00000
29 -1.1206 -0.00000
30 -0.5592 -0.00000
31 -0.3566 -0.00000
32 -0.3043 -0.00000
33 -0.0942 -0.00000
34 -0.0109 -0.00000
35 0.0842 -0.00000
36 0.1570 -0.00000
37 0.2041 -0.00000
38 0.2406 -0.00000
39 0.2810 -0.00000
40 0.3220 -0.00000
41 0.3547 -0.00000
42 0.3882 -0.00000
43 0.4026 -0.00000
44 0.4632 -0.00000
45 0.4895 -0.00000
46 0.5091 -0.00000
47 0.5533 -0.00000
48 0.5571 -0.00000
49 0.6063 -0.00000
50 0.6224 -0.00000
51 0.6695 -0.00000
52 0.6708 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4955 1.00000
2 -24.9341 1.00000
3 -24.8203 1.00000
4 -18.5597 1.00000
5 -17.2810 1.00000
6 -16.7948 1.00000
7 -16.5498 1.00000
8 -13.6757 1.00000
9 -13.1063 1.00000
10 -11.9100 1.00000
11 -11.6603 1.00000
12 -11.0293 1.00000
13 -10.9521 1.00000
14 -10.9052 1.00000
15 -10.7800 1.00000
16 -10.6744 1.00000
17 -10.6010 1.00000
18 -10.3522 1.00000
19 -10.1470 1.00000
20 -8.0814 1.00000
21 -7.6176 1.00000
22 -7.2961 1.00000
23 -7.0982 1.00000
24 -6.8594 1.00000
25 -6.8250 1.00000
26 -6.3951 1.00000
27 -2.9434 -0.00000
28 -2.8784 -0.00000
29 -0.8356 -0.00000
30 -0.4836 -0.00000
31 -0.2558 -0.00000
32 -0.2011 -0.00000
33 -0.0475 -0.00000
34 0.0953 -0.00000
35 0.1644 -0.00000
36 0.1872 -0.00000
37 0.2825 -0.00000
38 0.2884 -0.00000
39 0.3369 -0.00000
40 0.3726 -0.00000
41 0.4073 -0.00000
42 0.4388 -0.00000
43 0.4780 -0.00000
44 0.5165 -0.00000
45 0.5277 -0.00000
46 0.5564 -0.00000
47 0.5902 -0.00000
48 0.6124 -0.00000
49 0.6489 -0.00000
50 0.6705 -0.00000
51 0.6915 -0.00000
52 0.7137 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.690 27.479 0.001 0.001 0.002 0.002 0.001 0.003
27.479 38.353 0.002 0.001 0.002 0.003 0.001 0.004
0.001 0.002 4.367 0.003 0.000 8.148 0.005 0.001
0.001 0.001 0.003 4.370 0.001 0.005 8.152 0.001
0.002 0.002 0.000 0.001 4.366 0.001 0.001 8.145
0.002 0.003 8.148 0.005 0.001 15.211 0.009 0.001
0.001 0.001 0.005 8.152 0.001 0.009 15.218 0.002
0.003 0.004 0.001 0.001 8.145 0.001 0.002 15.205
pseudopotential strength for first ion, spin component: 2
19.620 27.382 -0.012 -0.020 -0.003 -0.022 -0.037 -0.005
27.382 38.219 -0.017 -0.027 -0.004 -0.031 -0.051 -0.007
-0.012 -0.017 4.339 -0.005 -0.002 8.095 -0.009 -0.003
-0.020 -0.027 -0.005 4.334 -0.002 -0.009 8.086 -0.003
-0.003 -0.004 -0.002 -0.002 4.342 -0.003 -0.003 8.101
-0.022 -0.031 8.095 -0.009 -0.003 15.113 -0.016 -0.006
-0.037 -0.051 -0.009 8.086 -0.003 -0.016 15.097 -0.006
-0.005 -0.007 -0.003 -0.003 8.101 -0.006 -0.006 15.123
total augmentation occupancy for first ion, spin component: 1
10.192 -5.316 -1.646 -2.418 -0.484 0.596 0.866 0.173
-5.316 3.095 1.117 1.634 0.313 -0.356 -0.513 -0.098
-1.646 1.117 4.868 -1.064 -0.410 -1.534 0.429 0.177
-2.418 1.634 -1.064 3.413 -0.433 0.430 -0.960 0.168
-0.484 0.313 -0.410 -0.433 5.562 0.177 0.168 -1.808
0.596 -0.356 -1.534 0.430 0.177 0.515 -0.155 -0.067
0.866 -0.513 0.429 -0.960 0.168 -0.155 0.305 -0.060
0.173 -0.098 0.177 0.168 -1.808 -0.067 -0.060 0.614
total augmentation occupancy for first ion, spin component: 2
0.600 -0.397 -0.008 -0.032 -0.009 -0.015 -0.017 -0.003
-0.397 0.359 0.164 0.267 0.058 -0.008 -0.016 -0.003
-0.008 0.164 0.284 0.263 0.055 -0.055 -0.010 0.000
-0.032 0.267 0.263 0.512 0.082 -0.011 -0.060 -0.001
-0.009 0.058 0.055 0.082 0.136 -0.001 -0.002 -0.050
-0.015 -0.008 -0.055 -0.011 -0.001 0.016 -0.004 -0.002
-0.017 -0.016 -0.010 -0.060 -0.002 -0.004 0.011 -0.002
-0.003 -0.003 0.000 -0.001 -0.050 -0.002 -0.002 0.019
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1590.85413 1392.80435 261.17142 163.22253 -369.27749 -296.88021
Hartree 2090.72139 1940.48878 1123.50662 84.70106 -306.04221 -244.91453
E(xc) -214.32571 -214.23604 -215.07096 0.36751 0.06238 0.11388
Local -4235.74718 -3889.85675 -1970.22377 -237.75948 674.98949 540.18284
n-local -86.29609 -90.21106 -95.92378 1.01340 -1.30787 -3.47682
augment 13.35361 14.22354 16.08460 -0.37670 0.05818 0.86284
Kinetic 836.99920 842.63812 876.36022 -11.32322 1.52731 4.28574
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.4965038 -3.2049009 -3.1514912 -0.1549131 0.0097924 0.1737367
in kB -0.4668349 -0.4279016 -0.4207707 -0.0206832 0.0013074 0.0231964
external PRESSURE = -0.4385024 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.470E+02 -.598E+02 -.112E+03 0.467E+02 0.605E+02 0.113E+03 0.320E+00 -.781E+00 -.123E+01 -.588E-02 -.661E-02 -.767E-03
0.503E+02 0.114E+03 0.101E+02 -.501E+02 -.117E+03 -.867E+01 0.156E-01 0.288E+01 -.139E+01 -.947E-02 -.633E-02 -.104E-02
-.303E+02 -.782E+02 -.276E+02 0.309E+02 0.795E+02 0.278E+02 -.678E+00 -.150E+01 -.233E+00 0.684E-03 0.788E-02 0.412E-02
0.151E+03 0.112E+03 -.858E+02 -.157E+03 -.114E+03 0.878E+02 0.608E+01 0.209E+01 -.199E+01 0.163E-02 0.812E-02 -.523E-02
-.177E+03 -.106E+03 0.334E+02 0.182E+03 0.110E+03 -.341E+02 -.513E+01 -.452E+01 0.814E+00 0.316E-02 0.839E-03 0.626E-03
0.127E+03 -.165E+03 -.214E+02 -.131E+03 0.170E+03 0.230E+02 0.407E+01 -.545E+01 -.163E+01 -.484E-02 -.702E-02 0.444E-02
0.345E+02 0.244E+02 0.393E+02 -.379E+02 -.265E+02 -.436E+02 0.339E+01 0.205E+01 0.426E+01 -.254E-03 -.647E-04 0.648E-03
0.502E+01 -.520E+02 0.264E+02 -.559E+01 0.565E+02 -.292E+02 0.579E+00 -.457E+01 0.286E+01 -.461E-04 0.795E-04 0.641E-03
-.303E+02 -.914E+01 -.466E+02 0.335E+02 0.946E+01 0.513E+02 -.320E+01 -.323E+00 -.462E+01 -.283E-03 0.366E-03 -.327E-03
0.127E+02 0.730E+02 -.367E+02 -.123E+02 -.782E+02 0.391E+02 -.368E+00 0.518E+01 -.233E+01 0.505E-03 0.163E-02 -.592E-03
0.408E+02 -.204E+02 -.628E+02 -.427E+02 0.239E+02 0.668E+02 0.184E+01 -.350E+01 -.392E+01 0.663E-03 0.114E-02 -.270E-02
0.645E+02 0.242E+02 0.368E+02 -.683E+02 -.243E+02 -.410E+02 0.377E+01 0.814E-01 0.419E+01 0.421E-03 0.216E-02 0.424E-03
-.799E+02 0.172E+02 0.214E+01 0.849E+02 -.197E+02 -.198E+01 -.507E+01 0.251E+01 -.205E+00 0.532E-03 0.118E-03 0.279E-03
-.204E+02 -.442E+02 0.620E+02 0.199E+02 0.469E+02 -.669E+02 0.470E+00 -.281E+01 0.484E+01 0.113E-02 0.794E-03 -.221E-03
-.267E+02 -.568E+02 -.446E+02 0.264E+02 0.605E+02 0.488E+02 0.250E+00 -.366E+01 -.420E+01 0.740E-03 0.146E-03 -.881E-05
0.793E+02 -.562E+01 0.236E+01 -.848E+02 0.418E+01 -.263E+01 0.545E+01 0.145E+01 0.238E+00 -.173E-02 -.194E-02 0.861E-03
0.560E+01 -.452E+02 -.636E+02 -.443E+01 0.470E+02 0.689E+02 -.115E+01 -.170E+01 -.522E+01 -.129E-02 -.564E-03 0.178E-02
0.649E+01 -.701E+02 0.391E+02 -.562E+01 0.745E+02 -.427E+02 -.925E+00 -.432E+01 0.352E+01 0.343E-03 0.126E-03 -.113E-02
-.101E+03 0.198E+03 -.410E+02 0.127E+03 -.220E+03 0.346E+02 -.268E+02 0.225E+02 0.642E+01 -.467E-02 -.341E-01 -.431E-01
-.126E+03 0.121E+03 0.945E+02 0.127E+03 -.152E+03 -.109E+03 -.685E+00 0.313E+02 0.150E+02 -.666E-02 0.540E-02 -.236E-01
0.763E+02 -.251E+02 0.154E+03 -.782E+02 0.916E+01 -.181E+03 0.186E+01 0.161E+02 0.273E+02 -.287E-01 -.539E-01 0.330E-01
-----------------------------------------------------------------------------------------------
0.160E+02 -.529E+02 -.424E+02 0.711E-13 0.142E-13 0.284E-13 -.159E+02 0.530E+02 0.425E+02 -.540E-01 -.818E-01 -.319E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.38883 9.65444 10.66146 0.004350 -0.112247 0.099629
23.58523 9.90061 9.27907 0.146083 0.191022 0.072868
24.16401 11.02001 9.64545 -0.117956 -0.124399 -0.098409
4.64444 7.75670 11.48226 0.140427 -0.026365 -0.018364
8.77937 10.48910 9.67051 -0.057920 0.006454 0.027400
4.36528 11.50705 10.23163 0.083576 -0.032980 -0.023738
22.95176 9.53322 8.47720 -0.045768 -0.015952 -0.026156
24.05040 11.95318 9.06808 0.003278 -0.051677 0.016196
24.78711 11.09013 10.54240 0.014562 -0.002053 0.038624
4.71366 6.75709 11.93220 -0.036918 -0.023047 -0.015734
4.29149 8.46117 12.25318 0.026145 0.034870 0.038631
3.90996 7.74198 10.66302 0.002510 -0.018816 -0.056597
9.76388 9.99944 9.70947 -0.034436 -0.016959 -0.037731
8.68344 11.04008 8.72100 -0.007384 -0.049098 -0.006145
8.71599 11.20896 10.50358 0.026973 0.032187 0.001996
3.30404 11.22133 10.18607 -0.020310 0.008751 -0.030307
4.59951 11.83131 11.25763 0.015266 0.013727 0.046688
4.54598 12.34906 9.54716 -0.049201 0.028233 -0.021858
5.94978 8.09422 10.99404 -0.042124 0.048450 0.025298
7.76628 9.48190 9.76789 -0.012425 0.029765 0.047238
5.16499 10.39508 9.82769 -0.038728 0.080135 -0.079528
-----------------------------------------------------------------------------------
total drift: 0.006229 0.002852 -0.004298
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.2887676113 eV
energy without entropy= -112.2945655166 energy(sigma->0) = -112.29070025
d Force = 0.9107182E-03[ 0.825E-03, 0.996E-03] d Energy = 0.9041321E-03 0.659E-05
d Force =-0.8982863E-01[-0.884E-01,-0.912E-01] d Ewald =-0.8982881E-01 0.180E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000904 1 .order -0.000911 -0.000996 -0.000825
(g-gl).g = 0.144E-01 g.g = 0.142E-01 gl.gl = 0.671E-02
g(Force) = 0.142E-01 g(Stress)= 0.000E+00 ortho = 0.919E-04
gamma = 2.14268
trial = 0.06937
opt step = 0.27750 (harmonic = 0.40405) maximal distance =0.00663332
next E = -112.290765 (d E = -0.00290)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 1) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.4975019E-03 (-0.6570118E-01)
number of electron 53.9999989 magnetization 1.9999991
augmentation part 2.4468793 magnetization 0.0643901
free energy = -0.112289267351E+03 energy without entropy= -0.112295065256E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 2) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.1108018E-02 (-0.1492353E-02)
number of electron 53.9999989 magnetization 1.9999991
augmentation part 2.4469185 magnetization 0.0643792
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8482
0.8482
free energy = -0.112290375369E+03 energy without entropy= -0.112296173274E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 3) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) : 0.1011866E-04 (-0.3538606E-04)
number of electron 53.9999989 magnetization 1.9999991
augmentation part 2.4469620 magnetization 0.0643488
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2314
0.9214 1.5415
free energy = -0.112290365250E+03 energy without entropy= -0.112296163156E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 4) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.4103205E-05 (-0.1985704E-04)
number of electron 53.9999989 magnetization 1.9999991
augmentation part 2.4470883 magnetization 0.0643170
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2870
2.2137 0.9489 0.6985
free energy = -0.112290369354E+03 energy without entropy= -0.112296167259E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 5) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.5784183E-04 (-0.5525143E-05)
number of electron 53.9999989 magnetization 1.9999991
augmentation part 2.4470296 magnetization 0.0643138
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1624
2.3053 0.8335 0.8335 0.6775
free energy = -0.112290427195E+03 energy without entropy= -0.112296225101E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 6) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.2023458E-04 (-0.1031815E-05)
number of electron 53.9999989 magnetization 1.9999992
augmentation part 2.4469957 magnetization 0.0643184
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2037
2.4055 1.1243 1.1243 0.7075 0.6569
free energy = -0.112290447430E+03 energy without entropy= -0.112296245335E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 7) ---------------------------------------
eigenvalue-minimisations : 196
total energy-change (2. order) :-0.2721424E-04 (-0.2847834E-06)
number of electron 53.9999989 magnetization 1.9999992
augmentation part 2.4470010 magnetization 0.0643172
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2013
2.4022 1.2735 1.2735 0.8131 0.8131 0.6325
free energy = -0.112290474644E+03 energy without entropy= -0.112296272550E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 8) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.2443640E-04 (-0.1143795E-06)
number of electron 53.9999989 magnetization 1.9999992
augmentation part 2.4469990 magnetization 0.0643163
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2266
2.4696 1.6660 1.1102 1.0174 1.0174 0.6852 0.6201
free energy = -0.112290499081E+03 energy without entropy= -0.112296296986E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 9) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1449863E-04 (-0.4415338E-07)
number of electron 53.9999989 magnetization 1.9999992
augmentation part 2.4469986 magnetization 0.0643159
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1991
2.4970 1.5775 1.1548 1.1548 1.0960 0.8046 0.6213 0.6870
free energy = -0.112290513579E+03 energy without entropy= -0.112296311485E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 10) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1305564E-04 (-0.2329097E-07)
number of electron 53.9999989 magnetization 1.9999992
augmentation part 2.4470025 magnetization 0.0643150
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2559
2.5523 1.6943 1.6943 1.2637 1.0281 1.0281 0.7451 0.6793 0.6177
free energy = -0.112290526635E+03 energy without entropy= -0.112296324540E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 11) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1618066E-04 (-0.2391885E-07)
number of electron 53.9999989 magnetization 1.9999992
augmentation part 2.4470052 magnetization 0.0643134
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2902
2.6798 2.2625 1.5280 1.5280 0.9624 0.9624 0.8498 0.8498 0.6175 0.6613
free energy = -0.112290542815E+03 energy without entropy= -0.112296340721E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 12) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.6624840E-05 (-0.9856777E-08)
number of electron 53.9999989 magnetization 1.9999992
augmentation part 2.4470052 magnetization 0.0643134
free energy = -0.112290549440E+03 energy without entropy= -0.112296347346E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.0466 2 -59.0245 3 -58.9127 4 -59.6256 5 -59.6564
6 -59.7651 7 -42.8220 8 -42.3241 9 -42.3257 10 -41.8934
11 -41.9774 12 -41.8641 13 -41.8953 14 -41.8829 15 -41.9879
16 -42.0302 17 -42.0889 18 -41.9921 19 -80.4545 20 -80.5035
21 -80.5898
E-fermi : -4.4091 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 -25.6136 1.00000
2 -25.0465 1.00000
3 -24.9393 1.00000
4 -18.9689 1.00000
5 -17.3171 1.00000
6 -16.8264 1.00000
7 -16.5746 1.00000
8 -14.1364 1.00000
9 -13.2331 1.00000
10 -11.9838 1.00000
11 -11.7302 1.00000
12 -11.2659 1.00000
13 -11.1463 1.00000
14 -10.9329 1.00000
15 -10.8130 1.00000
16 -10.6994 1.00000
17 -10.6348 1.00000
18 -10.4643 1.00000
19 -10.3846 1.00000
20 -8.3747 1.00000
21 -7.6847 1.00000
22 -7.4440 1.00000
23 -7.1663 1.00000
24 -7.0378 1.00000
25 -6.9876 1.00000
26 -6.4481 1.00000
27 -5.4533 1.00000
28 -4.5775 1.00000
29 -1.1037 -0.00000
30 -0.5543 -0.00000
31 -0.3545 -0.00000
32 -0.3096 -0.00000
33 -0.0932 -0.00000
34 -0.0083 -0.00000
35 0.0819 -0.00000
36 0.1675 -0.00000
37 0.2042 -0.00000
38 0.2406 -0.00000
39 0.2848 -0.00000
40 0.3329 -0.00000
41 0.3625 -0.00000
42 0.3907 -0.00000
43 0.4035 -0.00000
44 0.4664 -0.00000
45 0.4910 -0.00000
46 0.5129 -0.00000
47 0.5609 -0.00000
48 0.5631 -0.00000
49 0.6120 -0.00000
50 0.6297 -0.00000
51 0.6788 -0.00000
52 0.6807 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5005 1.00000
2 -24.9356 1.00000
3 -24.8316 1.00000
4 -18.5706 1.00000
5 -17.2826 1.00000
6 -16.7975 1.00000
7 -16.5478 1.00000
8 -13.6607 1.00000
9 -13.1082 1.00000
10 -11.9130 1.00000
11 -11.6594 1.00000
12 -11.0386 1.00000
13 -10.9506 1.00000
14 -10.9053 1.00000
15 -10.7808 1.00000
16 -10.6734 1.00000
17 -10.6109 1.00000
18 -10.3574 1.00000
19 -10.1434 1.00000
20 -8.0812 1.00000
21 -7.6157 1.00000
22 -7.2970 1.00000
23 -7.0949 1.00000
24 -6.8629 1.00000
25 -6.8359 1.00000
26 -6.3958 1.00000
27 -2.9400 -0.00000
28 -2.8768 -0.00000
29 -0.8196 -0.00000
30 -0.4769 -0.00000
31 -0.2488 -0.00000
32 -0.1964 -0.00000
33 -0.0450 -0.00000
34 0.1002 -0.00000
35 0.1646 -0.00000
36 0.1852 -0.00000
37 0.2901 -0.00000
38 0.2979 -0.00000
39 0.3385 -0.00000
40 0.3775 -0.00000
41 0.4098 -0.00000
42 0.4415 -0.00000
43 0.4905 -0.00000
44 0.5287 -0.00000
45 0.5377 -0.00000
46 0.5772 -0.00000
47 0.5878 -0.00000
48 0.6229 -0.00000
49 0.6484 -0.00000
50 0.6718 -0.00000
51 0.7010 -0.00000
52 0.7213 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.691 27.479 0.001 0.001 0.002 0.002 0.001 0.003
27.479 38.354 0.002 0.001 0.002 0.002 0.001 0.004
0.001 0.002 4.367 0.003 0.000 8.148 0.005 0.001
0.001 0.001 0.003 4.370 0.001 0.005 8.152 0.001
0.002 0.002 0.000 0.001 4.366 0.001 0.001 8.145
0.002 0.002 8.148 0.005 0.001 15.211 0.009 0.001
0.001 0.001 0.005 8.152 0.001 0.009 15.218 0.002
0.003 0.004 0.001 0.001 8.145 0.001 0.002 15.205
pseudopotential strength for first ion, spin component: 2
19.620 27.382 -0.012 -0.020 -0.003 -0.023 -0.037 -0.005
27.382 38.219 -0.017 -0.027 -0.004 -0.032 -0.051 -0.007
-0.012 -0.017 4.339 -0.005 -0.002 8.095 -0.009 -0.003
-0.020 -0.027 -0.005 4.334 -0.002 -0.009 8.086 -0.003
-0.003 -0.004 -0.002 -0.002 4.342 -0.003 -0.003 8.101
-0.023 -0.032 8.095 -0.009 -0.003 15.113 -0.016 -0.006
-0.037 -0.051 -0.009 8.086 -0.003 -0.016 15.097 -0.006
-0.005 -0.007 -0.003 -0.003 8.101 -0.006 -0.006 15.123
total augmentation occupancy for first ion, spin component: 1
10.190 -5.315 -1.655 -2.406 -0.485 0.599 0.861 0.173
-5.315 3.094 1.123 1.626 0.312 -0.358 -0.510 -0.098
-1.655 1.123 4.878 -1.076 -0.414 -1.538 0.434 0.178
-2.406 1.626 -1.076 3.416 -0.425 0.435 -0.962 0.165
-0.485 0.312 -0.414 -0.425 5.547 0.178 0.164 -1.802
0.599 -0.358 -1.538 0.435 0.178 0.517 -0.157 -0.068
0.861 -0.510 0.434 -0.962 0.164 -0.157 0.306 -0.059
0.173 -0.098 0.178 0.165 -1.802 -0.068 -0.059 0.612
total augmentation occupancy for first ion, spin component: 2
0.601 -0.397 -0.009 -0.032 -0.009 -0.015 -0.017 -0.003
-0.397 0.360 0.165 0.267 0.058 -0.008 -0.015 -0.004
-0.009 0.165 0.285 0.263 0.054 -0.055 -0.010 -0.000
-0.032 0.267 0.263 0.512 0.082 -0.010 -0.060 -0.001
-0.009 0.058 0.054 0.082 0.135 -0.001 -0.002 -0.050
-0.015 -0.008 -0.055 -0.010 -0.001 0.016 -0.004 -0.002
-0.017 -0.015 -0.010 -0.060 -0.002 -0.004 0.011 -0.002
-0.003 -0.004 -0.000 -0.001 -0.050 -0.002 -0.002 0.019
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1590.31258 1392.43504 262.33492 163.21623 -370.10482 -296.02251
Hartree 2090.46386 1939.96468 1124.47009 84.50406 -306.72542 -244.33246
E(xc) -214.33600 -214.24752 -215.07989 0.36894 0.06264 0.11480
Local -4234.95555 -3888.87785 -1972.37844 -237.42501 676.52047 538.76115
n-local -86.33845 -90.22071 -95.92476 1.00112 -1.32525 -3.45639
augment 13.35604 14.22060 16.08321 -0.37774 0.06445 0.86256
Kinetic 837.13801 842.75288 876.32003 -11.35175 1.56330 4.20859
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.4153625 -3.0287374 -3.2306879 -0.0641398 0.0553750 0.1357316
in kB -0.4560014 -0.4043812 -0.4313446 -0.0085636 0.0073934 0.0181222
external PRESSURE = -0.4305757 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.465E+02 -.600E+02 -.112E+03 0.462E+02 0.607E+02 0.113E+03 0.357E+00 -.795E+00 -.125E+01 -.376E-03 -.235E-03 -.114E-03
0.502E+02 0.115E+03 0.107E+02 -.501E+02 -.118E+03 -.926E+01 -.469E-01 0.284E+01 -.140E+01 -.297E-03 0.116E-04 0.140E-03
-.306E+02 -.786E+02 -.280E+02 0.312E+02 0.802E+02 0.282E+02 -.622E+00 -.144E+01 -.231E+00 -.228E-03 0.304E-04 0.146E-03
0.151E+03 0.113E+03 -.854E+02 -.157E+03 -.115E+03 0.874E+02 0.609E+01 0.209E+01 -.196E+01 -.342E-03 -.306E-03 -.157E-03
-.177E+03 -.106E+03 0.335E+02 0.182E+03 0.110E+03 -.343E+02 -.511E+01 -.452E+01 0.814E+00 -.145E-03 -.194E-03 -.512E-04
0.127E+03 -.165E+03 -.218E+02 -.131E+03 0.170E+03 0.234E+02 0.408E+01 -.543E+01 -.167E+01 -.135E-03 -.387E-03 -.562E-04
0.347E+02 0.244E+02 0.392E+02 -.381E+02 -.264E+02 -.434E+02 0.340E+01 0.204E+01 0.423E+01 -.633E-04 0.919E-05 0.410E-04
0.504E+01 -.519E+02 0.263E+02 -.561E+01 0.564E+02 -.291E+02 0.579E+00 -.455E+01 0.284E+01 -.514E-04 -.175E-04 0.373E-04
-.302E+02 -.919E+01 -.466E+02 0.334E+02 0.952E+01 0.512E+02 -.318E+01 -.329E+00 -.460E+01 -.628E-04 0.392E-06 0.190E-04
0.127E+02 0.730E+02 -.366E+02 -.123E+02 -.782E+02 0.388E+02 -.357E+00 0.517E+01 -.232E+01 -.408E-04 -.875E-04 -.472E-04
0.409E+02 -.202E+02 -.628E+02 -.427E+02 0.237E+02 0.668E+02 0.184E+01 -.348E+01 -.393E+01 -.451E-04 -.565E-04 -.311E-04
0.644E+02 0.243E+02 0.369E+02 -.681E+02 -.244E+02 -.412E+02 0.375E+01 0.954E-01 0.420E+01 -.407E-04 -.751E-04 -.737E-04
-.799E+02 0.171E+02 0.230E+01 0.850E+02 -.197E+02 -.214E+01 -.508E+01 0.251E+01 -.191E+00 -.339E-04 -.403E-04 -.250E-04
-.204E+02 -.441E+02 0.621E+02 0.199E+02 0.469E+02 -.670E+02 0.473E+00 -.280E+01 0.485E+01 -.289E-04 -.578E-04 -.138E-04
-.267E+02 -.569E+02 -.446E+02 0.265E+02 0.606E+02 0.488E+02 0.248E+00 -.367E+01 -.420E+01 -.347E-04 -.408E-04 -.786E-05
0.794E+02 -.558E+01 0.241E+01 -.849E+02 0.411E+01 -.267E+01 0.547E+01 0.145E+01 0.248E+00 0.302E-04 -.621E-04 -.182E-04
0.552E+01 -.452E+02 -.637E+02 -.435E+01 0.469E+02 0.690E+02 -.117E+01 -.170E+01 -.523E+01 -.533E-04 -.763E-04 -.596E-04
0.670E+01 -.702E+02 0.391E+02 -.583E+01 0.746E+02 -.426E+02 -.905E+00 -.434E+01 0.352E+01 -.676E-04 -.979E-04 0.317E-04
-.101E+03 0.197E+03 -.420E+02 0.127E+03 -.219E+03 0.358E+02 -.269E+02 0.223E+02 0.622E+01 -.375E-03 -.584E-03 -.486E-03
-.126E+03 0.121E+03 0.938E+02 0.127E+03 -.153E+03 -.109E+03 -.712E+00 0.314E+02 0.148E+02 -.509E-03 -.499E-03 -.228E-03
0.757E+02 -.253E+02 0.155E+03 -.774E+02 0.943E+01 -.182E+03 0.166E+01 0.159E+02 0.275E+02 -.658E-03 -.603E-03 0.107E-03
-----------------------------------------------------------------------------------------------
0.162E+02 -.528E+02 -.423E+02 -.568E-13 -.103E-12 0.853E-13 -.162E+02 0.528E+02 0.423E+02 -.356E-02 -.337E-02 -.847E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.38671 9.65701 10.66205 0.045826 -0.102270 0.089233
23.58806 9.90136 9.27771 0.032489 0.027817 0.004869
24.16393 11.01849 9.64511 -0.019125 0.067059 -0.038372
4.64496 7.75523 11.48254 0.110400 -0.040476 0.013867
8.77835 10.48837 9.67092 -0.056292 0.008092 0.023050
4.36588 11.50858 10.23098 0.097103 -0.025961 -0.027725
22.94999 9.53365 8.47797 -0.010550 -0.002138 0.002136
24.04959 11.95316 9.06663 0.011804 -0.091976 0.050845
24.78681 11.09017 10.54455 -0.016371 -0.005514 -0.016468
4.71322 6.75396 11.93126 -0.021521 0.000765 -0.029341
4.29054 8.45690 12.25638 0.015622 0.021616 0.012323
3.91235 7.73856 10.66107 0.005985 -0.003823 -0.040161
9.76320 10.00014 9.70747 -0.023225 -0.027745 -0.027306
8.68170 11.03738 8.72084 -0.016029 -0.035723 -0.016167
8.71568 11.20881 10.50320 0.029713 0.038983 0.005882
3.30581 11.22311 10.18432 -0.055330 -0.013927 -0.017740
4.60217 11.83090 11.25656 0.007826 0.020912 0.062516
4.54270 12.35155 9.54812 -0.032908 0.053195 -0.037263
5.94952 8.09786 10.99886 -0.035665 0.031567 0.013356
7.76645 9.48082 9.77099 -0.038059 0.022560 0.060882
5.16783 10.40005 9.82347 -0.031696 0.056986 -0.088415
-----------------------------------------------------------------------------------
total drift: 0.007538 0.005160 -0.010445
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.2905494403 eV
energy without entropy= -112.2963473457 energy(sigma->0) = -112.29248208
d Force = 0.1759403E-02[ 0.104E-02, 0.248E-02] d Energy = 0.1781829E-02-0.224E-04
d Force =-0.2526165E+00[-0.240E+00,-0.265E+00] d Ewald =-0.2526212E+00 0.471E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 1) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) : 0.6133842E-02 (-0.2640536E+00)
number of electron 54.0000013 magnetization 1.9999992
augmentation part 2.4478851 magnetization 0.0643032
free energy = -0.112284408973E+03 energy without entropy= -0.112290206879E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.4719135E-02 (-0.6096209E-02)
number of electron 54.0000013 magnetization 1.9999992
augmentation part 2.4481991 magnetization 0.0642804
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8256
0.8256
free energy = -0.112289128108E+03 energy without entropy= -0.112294926013E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 3) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.5127977E-04 (-0.1394700E-03)
number of electron 54.0000013 magnetization 1.9999992
augmentation part 2.4481818 magnetization 0.0642299
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1768
0.9077 1.4459
free energy = -0.112289179388E+03 energy without entropy= -0.112294977293E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 4) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) : 0.1309164E-04 (-0.7948381E-04)
number of electron 54.0000013 magnetization 1.9999992
augmentation part 2.4482987 magnetization 0.0641715
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2715
2.1853 0.9515 0.6776
free energy = -0.112289166296E+03 energy without entropy= -0.112294964201E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 5) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.2077876E-03 (-0.2196919E-04)
number of electron 54.0000013 magnetization 1.9999992
augmentation part 2.4482172 magnetization 0.0641612
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1476
2.2713 0.8257 0.8257 0.6679
free energy = -0.112289374084E+03 energy without entropy= -0.112295171989E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 6) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.4628300E-04 (-0.4543494E-05)
number of electron 54.0000013 magnetization 1.9999993
augmentation part 2.4481806 magnetization 0.0641662
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1841
2.3832 1.0961 1.0961 0.7002 0.6445
free energy = -0.112289420367E+03 energy without entropy= -0.112295218272E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 7) ---------------------------------------
eigenvalue-minimisations : 196
total energy-change (2. order) :-0.5786888E-04 (-0.7601440E-06)
number of electron 54.0000013 magnetization 1.9999993
augmentation part 2.4481874 magnetization 0.0641631
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1910
2.3920 1.2624 1.2624 0.8006 0.8006 0.6278
free energy = -0.112289478236E+03 energy without entropy= -0.112295276141E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 8) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.5575317E-04 (-0.3319718E-06)
number of electron 54.0000013 magnetization 1.9999993
augmentation part 2.4481872 magnetization 0.0641607
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2002
2.4748 1.5448 1.2050 0.9428 0.9428 0.6745 0.6164
free energy = -0.112289533989E+03 energy without entropy= -0.112295331894E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 9) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.3002320E-04 (-0.1086581E-06)
number of electron 54.0000013 magnetization 1.9999993
augmentation part 2.4481900 magnetization 0.0641608
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1905
2.5064 1.5198 1.2258 1.0516 1.0516 0.8723 0.6210 0.6753
free energy = -0.112289564012E+03 energy without entropy= -0.112295361917E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 10) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.3146707E-04 (-0.6538558E-07)
number of electron 54.0000013 magnetization 1.9999993
augmentation part 2.4481959 magnetization 0.0641595
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2468
2.5400 1.9798 1.3872 1.3872 0.9344 0.9344 0.7730 0.6197 0.6658
free energy = -0.112289595479E+03 energy without entropy= -0.112295393384E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 11) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.3144120E-04 (-0.5489388E-07)
number of electron 54.0000013 magnetization 1.9999993
augmentation part 2.4481967 magnetization 0.0641574
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2625
2.6175 2.2227 1.5120 1.5120 0.8991 0.8991 0.9425 0.7602 0.6260 0.6340
free energy = -0.112289626920E+03 energy without entropy= -0.112295424826E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 12) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1559617E-04 (-0.2446937E-07)
number of electron 54.0000013 magnetization 1.9999993
augmentation part 2.4481979 magnetization 0.0641568
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2965
2.7564 2.3458 1.7288 1.7288 0.9617 0.9617 0.9107 0.9107 0.6989 0.6287
0.6287
free energy = -0.112289642516E+03 energy without entropy= -0.112295440422E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 13) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1900548E-04 (-0.3215238E-07)
number of electron 54.0000013 magnetization 1.9999993
augmentation part 2.4481976 magnetization 0.0641560
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4151
3.9454 2.5392 1.7444 1.7444 1.2430 1.2430 0.8825 0.8825 0.8200 0.6886
0.6240 0.6240
free energy = -0.112289661522E+03 energy without entropy= -0.112295459427E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 14) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1528577E-04 (-0.3225904E-07)
number of electron 54.0000013 magnetization 1.9999993
augmentation part 2.4481973 magnetization 0.0641551
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4537
4.8991 2.5751 1.9690 1.4569 1.4569 0.9107 0.9107 1.0250 1.0250 0.7578
0.6716 0.6200 0.6200
free energy = -0.112289676808E+03 energy without entropy= -0.112295474713E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 15) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.3426031E-05 (-0.9367456E-08)
number of electron 54.0000013 magnetization 1.9999993
augmentation part 2.4481973 magnetization 0.0641551
free energy = -0.112289680234E+03 energy without entropy= -0.112295478139E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.0514 2 -59.0133 3 -58.9127 4 -59.6387 5 -59.6426
6 -59.7585 7 -42.7996 8 -42.2947 9 -42.2988 10 -41.8820
11 -41.9668 12 -41.8663 13 -41.8917 14 -41.8769 15 -41.9836
16 -42.0486 17 -42.0988 18 -42.0022 19 -80.4716 20 -80.4923
21 -80.5981
E-fermi : -4.4075 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 -25.6232 1.00000
2 -25.0523 1.00000
3 -24.9568 1.00000
4 -18.9929 1.00000
5 -17.3206 1.00000
6 -16.8325 1.00000
7 -16.5702 1.00000
8 -14.1023 1.00000
9 -13.2369 1.00000
10 -11.9903 1.00000
11 -11.7275 1.00000
12 -11.2631 1.00000
13 -11.1642 1.00000
14 -10.9340 1.00000
15 -10.8201 1.00000
16 -10.6960 1.00000
17 -10.6504 1.00000
18 -10.4642 1.00000
19 -10.3927 1.00000
20 -8.3740 1.00000
21 -7.6804 1.00000
22 -7.4453 1.00000
23 -7.1617 1.00000
24 -7.0590 1.00000
25 -6.9913 1.00000
26 -6.4493 1.00000
27 -5.4289 1.00000
28 -4.5759 1.00000
29 -1.0696 -0.00000
30 -0.5551 -0.00000
31 -0.3532 -0.00000
32 -0.3147 -0.00000
33 -0.0947 -0.00000
34 -0.0093 -0.00000
35 0.0759 -0.00000
36 0.1636 -0.00000
37 0.2042 -0.00000
38 0.2374 -0.00000
39 0.2829 -0.00000
40 0.3300 -0.00000
41 0.3594 -0.00000
42 0.3900 -0.00000
43 0.4007 -0.00000
44 0.4669 -0.00000
45 0.4917 -0.00000
46 0.5123 -0.00000
47 0.5585 -0.00000
48 0.5600 -0.00000
49 0.6115 -0.00000
50 0.6231 -0.00000
51 0.6763 -0.00000
52 0.6787 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5101 1.00000
2 -24.9410 1.00000
3 -24.8499 1.00000
4 -18.5937 1.00000
5 -17.2859 1.00000
6 -16.8035 1.00000
7 -16.5432 1.00000
8 -13.6290 1.00000
9 -13.1118 1.00000
10 -11.9194 1.00000
11 -11.6559 1.00000
12 -11.0579 1.00000
13 -10.9474 1.00000
14 -10.9057 1.00000
15 -10.7850 1.00000
16 -10.6711 1.00000
17 -10.6281 1.00000
18 -10.3659 1.00000
19 -10.1354 1.00000
20 -8.0808 1.00000
21 -7.6115 1.00000
22 -7.2988 1.00000
23 -7.0884 1.00000
24 -6.8681 1.00000
25 -6.8581 1.00000
26 -6.3974 1.00000
27 -2.9323 -0.00000
28 -2.8745 -0.00000
29 -0.7873 -0.00000
30 -0.4732 -0.00000
31 -0.2466 -0.00000
32 -0.1961 -0.00000
33 -0.0482 -0.00000
34 0.1014 -0.00000
35 0.1659 -0.00000
36 0.1807 -0.00000
37 0.2846 -0.00000
38 0.2951 -0.00000
39 0.3375 -0.00000
40 0.3789 -0.00000
41 0.4130 -0.00000
42 0.4429 -0.00000
43 0.4909 -0.00000
44 0.5270 -0.00000
45 0.5330 -0.00000
46 0.5753 -0.00000
47 0.5881 -0.00000
48 0.6211 -0.00000
49 0.6458 -0.00000
50 0.6696 -0.00000
51 0.6964 -0.00000
52 0.7210 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.691 27.480 0.001 0.001 0.001 0.002 0.001 0.002
27.480 38.355 0.001 0.001 0.002 0.002 0.001 0.003
0.001 0.001 4.368 0.003 0.000 8.148 0.005 0.001
0.001 0.001 0.003 4.370 0.001 0.005 8.152 0.001
0.001 0.002 0.000 0.001 4.366 0.001 0.001 8.145
0.002 0.002 8.148 0.005 0.001 15.211 0.009 0.001
0.001 0.001 0.005 8.152 0.001 0.009 15.218 0.002
0.002 0.003 0.001 0.001 8.145 0.001 0.002 15.205
pseudopotential strength for first ion, spin component: 2
19.621 27.383 -0.012 -0.020 -0.003 -0.023 -0.037 -0.006
27.383 38.220 -0.017 -0.027 -0.004 -0.032 -0.051 -0.008
-0.012 -0.017 4.339 -0.005 -0.002 8.095 -0.009 -0.003
-0.020 -0.027 -0.005 4.334 -0.002 -0.009 8.087 -0.003
-0.003 -0.004 -0.002 -0.002 4.342 -0.003 -0.003 8.101
-0.023 -0.032 8.095 -0.009 -0.003 15.113 -0.017 -0.006
-0.037 -0.051 -0.009 8.087 -0.003 -0.017 15.097 -0.005
-0.006 -0.008 -0.003 -0.003 8.101 -0.006 -0.005 15.123
total augmentation occupancy for first ion, spin component: 1
10.185 -5.313 -1.669 -2.383 -0.487 0.604 0.852 0.174
-5.313 3.093 1.133 1.612 0.313 -0.361 -0.505 -0.099
-1.669 1.133 4.896 -1.098 -0.422 -1.545 0.443 0.182
-2.383 1.612 -1.098 3.423 -0.407 0.444 -0.964 0.158
-0.487 0.313 -0.422 -0.407 5.516 0.181 0.157 -1.790
0.604 -0.361 -1.545 0.444 0.181 0.520 -0.160 -0.069
0.852 -0.505 0.443 -0.964 0.157 -0.160 0.306 -0.057
0.174 -0.099 0.182 0.158 -1.790 -0.069 -0.057 0.607
total augmentation occupancy for first ion, spin component: 2
0.601 -0.398 -0.009 -0.032 -0.010 -0.015 -0.017 -0.002
-0.398 0.361 0.166 0.266 0.057 -0.008 -0.015 -0.004
-0.009 0.166 0.287 0.263 0.053 -0.055 -0.010 0.000
-0.032 0.266 0.263 0.510 0.080 -0.010 -0.059 -0.001
-0.010 0.057 0.053 0.080 0.134 -0.000 -0.002 -0.050
-0.015 -0.008 -0.055 -0.010 -0.000 0.016 -0.004 -0.002
-0.017 -0.015 -0.010 -0.059 -0.002 -0.004 0.011 -0.002
-0.002 -0.004 0.000 -0.001 -0.050 -0.002 -0.002 0.019
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1589.12121 1391.68203 264.70839 163.20848 -371.74625 -294.31563
Hartree 2089.87255 1938.89392 1126.41384 84.09959 -308.08045 -243.16576
E(xc) -214.35533 -214.26957 -215.09611 0.37151 0.06299 0.11700
Local -4233.19496 -3886.88178 -1976.75318 -236.75078 679.55842 535.92045
n-local -86.41874 -90.23452 -95.91924 0.97965 -1.35624 -3.41813
augment 13.35922 14.21320 16.07834 -0.38025 0.07727 0.86171
Kinetic 837.41605 842.97140 876.23261 -11.40941 1.63540 4.05581
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2558454 -2.6811798 -3.3911983 0.1187954 0.1511331 0.0554512
in kB -0.4347035 -0.3579771 -0.4527751 0.0158609 0.0201785 0.0074036
external PRESSURE = -0.4151519 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.454E+02 -.602E+02 -.111E+03 0.451E+02 0.609E+02 0.112E+03 0.413E+00 -.820E+00 -.129E+01 0.628E-04 -.502E-04 -.263E-04
0.500E+02 0.116E+03 0.117E+02 -.500E+02 -.119E+03 -.105E+02 -.173E+00 0.277E+01 -.142E+01 -.461E-04 0.287E-04 0.497E-04
-.310E+02 -.796E+02 -.286E+02 0.317E+02 0.814E+02 0.289E+02 -.508E+00 -.132E+01 -.224E+00 -.868E-04 -.431E-04 0.166E-04
0.152E+03 0.113E+03 -.845E+02 -.158E+03 -.115E+03 0.865E+02 0.610E+01 0.209E+01 -.190E+01 0.237E-04 -.874E-04 -.170E-04
-.177E+03 -.106E+03 0.338E+02 0.182E+03 0.110E+03 -.346E+02 -.508E+01 -.453E+01 0.815E+00 -.137E-03 -.883E-04 -.774E-05
0.128E+03 -.164E+03 -.225E+02 -.132E+03 0.169E+03 0.242E+02 0.411E+01 -.540E+01 -.175E+01 -.334E-04 0.741E-04 -.133E-04
0.349E+02 0.243E+02 0.388E+02 -.383E+02 -.263E+02 -.430E+02 0.342E+01 0.202E+01 0.417E+01 -.187E-04 0.276E-05 0.120E-04
0.508E+01 -.518E+02 0.262E+02 -.563E+01 0.561E+02 -.289E+02 0.579E+00 -.449E+01 0.282E+01 -.189E-04 -.197E-05 0.723E-05
-.299E+02 -.930E+01 -.466E+02 0.330E+02 0.963E+01 0.510E+02 -.312E+01 -.340E+00 -.456E+01 -.202E-04 -.200E-05 0.610E-05
0.127E+02 0.730E+02 -.362E+02 -.124E+02 -.781E+02 0.384E+02 -.335E+00 0.515E+01 -.229E+01 -.636E-05 -.510E-04 0.169E-05
0.410E+02 -.198E+02 -.629E+02 -.428E+02 0.232E+02 0.668E+02 0.183E+01 -.343E+01 -.394E+01 -.152E-04 0.581E-05 0.192E-04
0.640E+02 0.245E+02 0.372E+02 -.677E+02 -.246E+02 -.414E+02 0.372E+01 0.123E+00 0.421E+01 -.324E-04 -.292E-04 -.333E-04
-.800E+02 0.170E+02 0.261E+01 0.851E+02 -.196E+02 -.246E+01 -.509E+01 0.250E+01 -.162E+00 -.447E-04 -.111E-04 -.355E-05
-.203E+02 -.439E+02 0.623E+02 0.198E+02 0.467E+02 -.672E+02 0.479E+00 -.279E+01 0.487E+01 -.262E-04 -.297E-04 0.220E-04
-.268E+02 -.570E+02 -.445E+02 0.266E+02 0.607E+02 0.488E+02 0.243E+00 -.368E+01 -.420E+01 -.266E-04 -.307E-04 -.223E-04
0.795E+02 -.547E+01 0.250E+01 -.851E+02 0.396E+01 -.276E+01 0.550E+01 0.146E+01 0.267E+00 -.172E-06 -.228E-05 -.299E-05
0.538E+01 -.450E+02 -.639E+02 -.418E+01 0.468E+02 0.692E+02 -.120E+01 -.168E+01 -.524E+01 -.657E-05 -.486E-05 -.754E-05
0.713E+01 -.704E+02 0.390E+02 -.627E+01 0.749E+02 -.425E+02 -.865E+00 -.438E+01 0.352E+01 -.234E-05 -.209E-04 0.245E-05
-.100E+03 0.195E+03 -.441E+02 0.128E+03 -.217E+03 0.383E+02 -.272E+02 0.220E+02 0.583E+01 0.118E-03 0.136E-03 0.155E-03
-.126E+03 0.123E+03 0.924E+02 0.127E+03 -.154E+03 -.107E+03 -.761E+00 0.316E+02 0.145E+02 0.871E-05 -.723E-04 0.101E-03
0.745E+02 -.255E+02 0.156E+03 -.757E+02 0.998E+01 -.184E+03 0.128E+01 0.155E+02 0.279E+02 0.162E-03 0.269E-03 -.284E-03
-----------------------------------------------------------------------------------------------
0.166E+02 -.524E+02 -.420E+02 -.568E-13 0.249E-13 -.284E-13 -.166E+02 0.524E+02 0.419E+02 -.147E-03 -.914E-05 -.250E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.38246 9.66216 10.66324 0.116074 -0.086076 0.067439
23.59372 9.90286 9.27500 -0.196606 -0.300279 -0.134892
24.16376 11.01545 9.64441 0.179666 0.452783 0.085965
4.64601 7.75228 11.48309 0.052783 -0.068950 0.083109
8.77631 10.48690 9.67174 -0.052991 0.010850 0.013761
4.36707 11.51162 10.22968 0.127541 -0.010180 -0.036796
22.94644 9.53449 8.47951 0.061690 0.025893 0.057460
24.04797 11.95313 9.06374 0.028976 -0.169264 0.118325
24.78621 11.09024 10.54885 -0.075651 -0.012077 -0.125227
4.71234 6.74770 11.92940 0.010481 0.048069 -0.056124
4.28864 8.44837 12.26276 -0.005128 -0.003632 -0.040527
3.91714 7.73173 10.65717 0.013068 0.027029 -0.007349
9.76183 10.00153 9.70345 -0.001123 -0.048587 -0.006688
8.67821 11.03199 8.72051 -0.032863 -0.008796 -0.035673
8.71508 11.20850 10.50242 0.035530 0.053128 0.012968
3.30934 11.22667 10.18081 -0.123420 -0.058477 0.007030
4.60749 11.83009 11.25444 -0.007178 0.035373 0.091625
4.53615 12.35653 9.55003 0.000108 0.101631 -0.066859
5.94899 8.10513 11.00852 -0.021054 -0.008157 -0.014768
7.76678 9.47867 9.77719 -0.090492 0.010103 0.086041
5.17350 10.41000 9.81504 -0.019409 0.009614 -0.098821
-----------------------------------------------------------------------------------
total drift: 0.000534 -0.003479 -0.013818
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.2896802336 eV
energy without entropy= -112.2954781390 energy(sigma->0) = -112.29161287
d Force =-0.8577203E-03[-0.380E-02, 0.209E-02] d Energy =-0.8692067E-03 0.115E-04
d Force =-0.4291309E+00[-0.378E+00,-0.480E+00] d Ewald =-0.4291653E+00 0.344E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 1) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) : 0.9596382E-03 (-0.1100552E+00)
number of electron 53.9999997 magnetization 1.9999993
augmentation part 2.4475664 magnetization 0.0641400
free energy = -0.112288717169E+03 energy without entropy= -0.112294515075E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 2) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.2002301E-02 (-0.2569587E-02)
number of electron 53.9999997 magnetization 1.9999993
augmentation part 2.4478832 magnetization 0.0641443
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8238
0.8238
free energy = -0.112290719471E+03 energy without entropy= -0.112296517376E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 3) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) : 0.1831391E-05 (-0.5819337E-04)
number of electron 53.9999997 magnetization 1.9999993
augmentation part 2.4475996 magnetization 0.0642106
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1639
0.9189 1.4088
free energy = -0.112290717639E+03 energy without entropy= -0.112296515545E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 4) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) : 0.2714535E-04 (-0.3439557E-04)
number of electron 53.9999997 magnetization 1.9999993
augmentation part 2.4472449 magnetization 0.0642627
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2648
2.1695 0.9473 0.6775
free energy = -0.112290690494E+03 energy without entropy= -0.112296488399E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 5) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.8740228E-04 (-0.9360533E-05)
number of electron 53.9999997 magnetization 1.9999993
augmentation part 2.4473684 magnetization 0.0642612
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1551
2.2675 0.8461 0.8461 0.6607
free energy = -0.112290777896E+03 energy without entropy= -0.112296575802E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 6) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.2512013E-04 (-0.1947874E-05)
number of electron 53.9999997 magnetization 1.9999993
augmentation part 2.4474469 magnetization 0.0642536
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1877
2.3813 1.1005 1.1005 0.7107 0.6454
free energy = -0.112290803016E+03 energy without entropy= -0.112296600922E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 7) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.2809584E-04 (-0.3454684E-06)
number of electron 53.9999997 magnetization 1.9999993
augmentation part 2.4474396 magnetization 0.0642527
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1914
2.3834 1.2596 1.2596 0.8095 0.8095 0.6267
free energy = -0.112290831112E+03 energy without entropy= -0.112296629018E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 8) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.2833413E-04 (-0.1677971E-06)
number of electron 53.9999997 magnetization 1.9999993
augmentation part 2.4474534 magnetization 0.0642524
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2084
2.4700 1.5635 1.1907 0.9680 0.9680 0.6749 0.6238
free energy = -0.112290859446E+03 energy without entropy= -0.112296657352E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 9) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1489621E-04 (-0.5432271E-07)
number of electron 53.9999997 magnetization 1.9999993
augmentation part 2.4474535 magnetization 0.0642522
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1856
2.4921 1.3796 1.3796 1.0354 1.0354 0.8645 0.6793 0.6188
free energy = -0.112290874342E+03 energy without entropy= -0.112296672248E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 10) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1431370E-04 (-0.2552963E-07)
number of electron 53.9999997 magnetization 1.9999993
augmentation part 2.4474467 magnetization 0.0642531
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2628
2.5171 1.9902 1.4855 1.4110 0.9602 0.9602 0.7548 0.6158 0.6702
free energy = -0.112290888656E+03 energy without entropy= -0.112296686562E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 11) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1557260E-04 (-0.2480638E-07)
number of electron 53.9999997 magnetization 1.9999993
augmentation part 2.4474423 magnetization 0.0642545
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2582
2.5870 2.2396 1.4991 1.4991 0.9112 0.9112 0.8951 0.7759 0.6208 0.6436
free energy = -0.112290904229E+03 energy without entropy= -0.112296702134E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 12) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.5199842E-05 (-0.8093902E-08)
number of electron 53.9999997 magnetization 1.9999993
augmentation part 2.4474423 magnetization 0.0642545
free energy = -0.112290909429E+03 energy without entropy= -0.112296707334E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.0482 2 -59.0205 3 -58.9126 4 -59.6303 5 -59.6513
6 -59.7628 7 -42.8141 8 -42.3135 9 -42.3161 10 -41.8896
11 -41.9739 12 -41.8651 13 -41.8937 14 -41.8805 15 -41.9861
16 -42.0366 17 -42.0924 18 -41.9956 19 -80.4605 20 -80.4994
21 -80.5928
E-fermi : -4.4085 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 -25.6170 1.00000
2 -25.0482 1.00000
3 -24.9460 1.00000
4 -18.9773 1.00000
5 -17.3183 1.00000
6 -16.8285 1.00000
7 -16.5730 1.00000
8 -14.1243 1.00000
9 -13.2344 1.00000
10 -11.9861 1.00000
11 -11.7293 1.00000
12 -11.2649 1.00000
13 -11.1526 1.00000
14 -10.9333 1.00000
15 -10.8151 1.00000
16 -10.6981 1.00000
17 -10.6407 1.00000
18 -10.4643 1.00000
19 -10.3876 1.00000
20 -8.3744 1.00000
21 -7.6832 1.00000
22 -7.4445 1.00000
23 -7.1645 1.00000
24 -7.0453 1.00000
25 -6.9890 1.00000
26 -6.4485 1.00000
27 -5.4446 1.00000
28 -4.5768 1.00000
29 -1.0916 -0.00000
30 -0.5607 -0.00000
31 -0.3592 -0.00000
32 -0.3134 -0.00000
33 -0.0879 -0.00000
34 -0.0062 -0.00000
35 0.0800 -0.00000
36 0.1578 -0.00000
37 0.2021 -0.00000
38 0.2449 -0.00000
39 0.2801 -0.00000
40 0.3258 -0.00000
41 0.3572 -0.00000
42 0.3934 -0.00000
43 0.4098 -0.00000
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49 0.6171 -0.00000
50 0.6232 -0.00000
51 0.6651 -0.00000
52 0.6766 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5039 1.00000
2 -24.9372 1.00000
3 -24.8385 1.00000
4 -18.5787 1.00000
5 -17.2838 1.00000
6 -16.7996 1.00000
7 -16.5462 1.00000
8 -13.6495 1.00000
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10 -11.9152 1.00000
11 -11.6582 1.00000
12 -11.0454 1.00000
13 -10.9494 1.00000
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17 -10.6175 1.00000
18 -10.3606 1.00000
19 -10.1405 1.00000
20 -8.0810 1.00000
21 -7.6142 1.00000
22 -7.2976 1.00000
23 -7.0924 1.00000
24 -6.8649 1.00000
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31 -0.2573 -0.00000
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34 0.1043 -0.00000
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39 0.3550 -0.00000
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48 0.6274 -0.00000
49 0.6628 -0.00000
50 0.6834 -0.00000
51 0.6991 -0.00000
52 0.7230 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.691 27.479 0.001 0.001 0.001 0.002 0.001 0.003
27.479 38.354 0.001 0.001 0.002 0.002 0.001 0.004
0.001 0.001 4.367 0.003 0.000 8.148 0.005 0.001
0.001 0.001 0.003 4.370 0.001 0.005 8.152 0.001
0.001 0.002 0.000 0.001 4.366 0.001 0.001 8.145
0.002 0.002 8.148 0.005 0.001 15.211 0.009 0.001
0.001 0.001 0.005 8.152 0.001 0.009 15.218 0.002
0.003 0.004 0.001 0.001 8.145 0.001 0.002 15.205
pseudopotential strength for first ion, spin component: 2
19.621 27.382 -0.012 -0.020 -0.003 -0.023 -0.037 -0.005
27.382 38.220 -0.017 -0.027 -0.004 -0.032 -0.051 -0.008
-0.012 -0.017 4.339 -0.005 -0.002 8.095 -0.009 -0.003
-0.020 -0.027 -0.005 4.334 -0.002 -0.009 8.086 -0.003
-0.003 -0.004 -0.002 -0.002 4.342 -0.003 -0.003 8.101
-0.023 -0.032 8.095 -0.009 -0.003 15.113 -0.017 -0.006
-0.037 -0.051 -0.009 8.086 -0.003 -0.017 15.097 -0.005
-0.005 -0.008 -0.003 -0.003 8.101 -0.006 -0.005 15.123
total augmentation occupancy for first ion, spin component: 1
10.189 -5.314 -1.660 -2.398 -0.486 0.601 0.858 0.173
-5.314 3.094 1.127 1.621 0.313 -0.359 -0.508 -0.098
-1.660 1.127 4.885 -1.084 -0.417 -1.541 0.437 0.179
-2.398 1.621 -1.084 3.419 -0.418 0.438 -0.963 0.162
-0.486 0.313 -0.417 -0.418 5.536 0.179 0.162 -1.798
0.601 -0.359 -1.541 0.438 0.179 0.518 -0.158 -0.068
0.858 -0.508 0.437 -0.963 0.162 -0.158 0.306 -0.058
0.173 -0.098 0.179 0.162 -1.798 -0.068 -0.058 0.610
total augmentation occupancy for first ion, spin component: 2
0.601 -0.397 -0.009 -0.032 -0.009 -0.015 -0.017 -0.003
-0.397 0.360 0.166 0.267 0.058 -0.008 -0.015 -0.004
-0.009 0.166 0.286 0.263 0.054 -0.055 -0.010 0.000
-0.032 0.267 0.263 0.511 0.081 -0.010 -0.060 -0.001
-0.009 0.058 0.054 0.081 0.135 -0.001 -0.002 -0.050
-0.015 -0.008 -0.055 -0.010 -0.001 0.016 -0.004 -0.002
-0.017 -0.015 -0.010 -0.060 -0.002 -0.004 0.011 -0.002
-0.003 -0.004 0.000 -0.001 -0.050 -0.002 -0.002 0.019
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1589.90696 1392.17042 263.16885 163.21279 -370.68850 -295.41637
Hartree 2090.26374 1939.58921 1125.15664 84.36106 -307.20768 -243.91792
E(xc) -214.34318 -214.25568 -215.08596 0.36986 0.06279 0.11559
Local -4234.35671 -3888.17758 -1973.92004 -237.18584 677.60063 537.75192
n-local -86.37117 -90.22617 -95.92417 0.99367 -1.33619 -3.44129
augment 13.35723 14.21802 16.08162 -0.37858 0.06894 0.86225
Kinetic 837.23704 842.83120 876.29041 -11.37205 1.58878 4.15417
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.3619495 -2.9064312 -3.2885108 0.0009104 0.0887755 0.1083456
in kB -0.4488699 -0.3880515 -0.4390648 0.0001215 0.0118528 0.0144657
external PRESSURE = -0.4253287 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.461E+02 -.600E+02 -.111E+03 0.458E+02 0.608E+02 0.113E+03 0.380E+00 -.806E+00 -.126E+01 0.387E-03 0.387E-03 0.882E-04
0.501E+02 0.115E+03 0.110E+02 -.501E+02 -.118E+03 -.969E+01 -.909E-01 0.282E+01 -.140E+01 0.362E-03 0.173E-04 -.150E-03
-.307E+02 -.790E+02 -.282E+02 0.314E+02 0.806E+02 0.284E+02 -.582E+00 -.140E+01 -.229E+00 0.258E-03 -.533E-04 -.176E-03
0.151E+03 0.113E+03 -.851E+02 -.157E+03 -.115E+03 0.871E+02 0.609E+01 0.209E+01 -.194E+01 0.327E-03 0.389E-03 0.205E-03
-.177E+03 -.106E+03 0.336E+02 0.182E+03 0.110E+03 -.344E+02 -.510E+01 -.452E+01 0.814E+00 0.154E-03 0.275E-03 0.427E-04
0.127E+03 -.164E+03 -.220E+02 -.131E+03 0.170E+03 0.237E+02 0.409E+01 -.542E+01 -.170E+01 0.207E-03 0.422E-03 -.360E-08
0.348E+02 0.244E+02 0.391E+02 -.382E+02 -.264E+02 -.432E+02 0.341E+01 0.203E+01 0.421E+01 0.752E-04 -.639E-05 -.416E-04
0.505E+01 -.519E+02 0.263E+02 -.561E+01 0.563E+02 -.291E+02 0.579E+00 -.453E+01 0.283E+01 0.592E-04 0.104E-04 -.368E-04
-.301E+02 -.923E+01 -.466E+02 0.332E+02 0.956E+01 0.511E+02 -.316E+01 -.333E+00 -.459E+01 0.661E-04 -.144E-05 -.325E-04
0.127E+02 0.730E+02 -.364E+02 -.124E+02 -.782E+02 0.387E+02 -.349E+00 0.516E+01 -.231E+01 0.349E-04 0.854E-04 0.641E-04
0.409E+02 -.201E+02 -.628E+02 -.428E+02 0.235E+02 0.668E+02 0.184E+01 -.346E+01 -.393E+01 0.373E-04 0.869E-04 0.452E-04
0.642E+02 0.243E+02 0.370E+02 -.680E+02 -.244E+02 -.413E+02 0.374E+01 0.105E+00 0.420E+01 0.207E-04 0.941E-04 0.720E-04
-.799E+02 0.171E+02 0.241E+01 0.850E+02 -.196E+02 -.225E+01 -.508E+01 0.250E+01 -.180E+00 0.329E-04 0.516E-04 0.264E-04
-.203E+02 -.440E+02 0.622E+02 0.198E+02 0.468E+02 -.671E+02 0.475E+00 -.280E+01 0.485E+01 0.217E-04 0.756E-04 0.140E-04
-.267E+02 -.569E+02 -.446E+02 0.265E+02 0.606E+02 0.488E+02 0.246E+00 -.367E+01 -.420E+01 0.306E-04 0.533E-04 0.878E-06
0.794E+02 -.554E+01 0.244E+01 -.850E+02 0.406E+01 -.270E+01 0.548E+01 0.145E+01 0.254E+00 -.165E-04 0.794E-04 0.168E-04
0.547E+01 -.451E+02 -.638E+02 -.429E+01 0.468E+02 0.691E+02 -.118E+01 -.169E+01 -.523E+01 0.576E-04 0.856E-04 0.459E-04
0.686E+01 -.703E+02 0.390E+02 -.599E+01 0.747E+02 -.426E+02 -.891E+00 -.435E+01 0.352E+01 0.815E-04 0.931E-04 -.329E-04
-.101E+03 0.196E+03 -.428E+02 0.128E+03 -.219E+03 0.367E+02 -.270E+02 0.222E+02 0.608E+01 0.450E-03 0.919E-03 0.645E-03
-.126E+03 0.122E+03 0.933E+02 0.127E+03 -.153E+03 -.108E+03 -.730E+00 0.315E+02 0.147E+02 0.568E-03 0.632E-03 0.296E-03
0.753E+02 -.254E+02 0.155E+03 -.768E+02 0.962E+01 -.183E+03 0.152E+01 0.158E+02 0.277E+02 0.755E-03 0.921E-03 -.261E-03
-----------------------------------------------------------------------------------------------
0.163E+02 -.527E+02 -.422E+02 -.142E-13 0.391E-13 -.568E-13 -.163E+02 0.527E+02 0.422E+02 0.397E-02 0.462E-02 0.831E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.38520 9.65884 10.66247 0.074168 -0.097897 0.080280
23.59007 9.90189 9.27675 -0.047505 -0.087062 -0.044082
24.16387 11.01742 9.64486 0.050832 0.202293 0.004966
4.64533 7.75419 11.48273 0.090089 -0.051180 0.039171
8.77762 10.48785 9.67121 -0.054939 0.008916 0.019524
4.36630 11.50966 10.23052 0.106577 -0.019920 -0.030580
22.94873 9.53395 8.47852 0.014618 0.008010 0.021794
24.04902 11.95315 9.06561 0.017783 -0.119439 0.074932
24.78660 11.09020 10.54607 -0.037765 -0.007571 -0.055192
4.71291 6.75174 11.93060 -0.010422 0.017536 -0.038823
4.28986 8.45388 12.25864 0.008017 0.012913 -0.006343
3.91405 7.73614 10.65969 0.008183 0.007334 -0.028535
9.76271 10.00063 9.70604 -0.015470 -0.034969 -0.019950
8.68046 11.03547 8.72072 -0.022143 -0.025912 -0.023091
8.71547 11.20870 10.50292 0.031600 0.044206 0.008436
3.30706 11.22437 10.18307 -0.079570 -0.029417 -0.008920
4.60405 11.83061 11.25581 0.002330 0.026262 0.072852
4.54038 12.35331 9.54880 -0.021275 0.070595 -0.047826
5.94933 8.10043 11.00229 -0.030601 0.017280 0.003409
7.76656 9.48006 9.77319 -0.056909 0.017755 0.069936
5.16984 10.40358 9.82048 -0.027597 0.040269 -0.091960
-----------------------------------------------------------------------------------
total drift: 0.008546 -0.002759 -0.012012
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.2909094286 eV
energy without entropy= -112.2967073340 energy(sigma->0) = -112.29284206
d Force = 0.1232046E-02[ 0.935E-05, 0.245E-02] d Energy = 0.1229195E-02 0.285E-05
d Force = 0.2654702E+00[ 0.287E+00, 0.244E+00] d Ewald = 0.2654792E+00-0.904E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 1) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.7403616E-03 (-0.1548538E-01)
number of electron 54.0000002 magnetization 1.9999993
augmentation part 2.4476324 magnetization 0.0642293
free energy = -0.112291644590E+03 energy without entropy= -0.112297442496E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 2) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.3048610E-03 (-0.3716852E-03)
number of electron 54.0000002 magnetization 1.9999993
augmentation part 2.4477434 magnetization 0.0642455
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8551
0.8551
free energy = -0.112291949451E+03 energy without entropy= -0.112297747357E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 3) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) :-0.5565789E-06 (-0.7829235E-05)
number of electron 54.0000002 magnetization 1.9999993
augmentation part 2.4477434 magnetization 0.0642455
free energy = -0.112291950008E+03 energy without entropy= -0.112297747913E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.0506 2 -59.0215 3 -58.9122 4 -59.6327 5 -59.6508
6 -59.7604 7 -42.8174 8 -42.3245 9 -42.3152 10 -41.8954
11 -41.9670 12 -41.8557 13 -41.8898 14 -41.8798 15 -41.9865
16 -42.0249 17 -42.0878 18 -41.9946 19 -80.4668 20 -80.5019
21 -80.5909
E-fermi : -4.4100 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 -25.6215 1.00000
2 -25.0512 1.00000
3 -24.9557 1.00000
4 -18.9739 1.00000
5 -17.3170 1.00000
6 -16.8240 1.00000
7 -16.5730 1.00000
8 -14.1275 1.00000
9 -13.2359 1.00000
10 -11.9877 1.00000
11 -11.7315 1.00000
12 -11.2670 1.00000
13 -11.1540 1.00000
14 -10.9312 1.00000
15 -10.8170 1.00000
16 -10.6976 1.00000
17 -10.6405 1.00000
18 -10.4643 1.00000
19 -10.3933 1.00000
20 -8.3727 1.00000
21 -7.6805 1.00000
22 -7.4414 1.00000
23 -7.1657 1.00000
24 -7.0421 1.00000
25 -6.9884 1.00000
26 -6.4475 1.00000
27 -5.4468 1.00000
28 -4.5784 1.00000
29 -1.0963 -0.00000
30 -0.5566 -0.00000
31 -0.3584 -0.00000
32 -0.3137 -0.00000
33 -0.0913 -0.00000
34 -0.0053 -0.00000
35 0.0838 -0.00000
36 0.1532 -0.00000
37 0.2065 -0.00000
38 0.2475 -0.00000
39 0.2768 -0.00000
40 0.3234 -0.00000
41 0.3537 -0.00000
42 0.3897 -0.00000
43 0.4131 -0.00000
44 0.4754 -0.00000
45 0.5065 -0.00000
46 0.5217 -0.00000
47 0.5659 -0.00000
48 0.5750 -0.00000
49 0.6166 -0.00000
50 0.6227 -0.00000
51 0.6596 -0.00000
52 0.6691 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5084 1.00000
2 -24.9400 1.00000
3 -24.8483 1.00000
4 -18.5754 1.00000
5 -17.2823 1.00000
6 -16.7949 1.00000
7 -16.5461 1.00000
8 -13.6520 1.00000
9 -13.1110 1.00000
10 -11.9167 1.00000
11 -11.6602 1.00000
12 -11.0465 1.00000
13 -10.9512 1.00000
14 -10.9034 1.00000
15 -10.7833 1.00000
16 -10.6723 1.00000
17 -10.6172 1.00000
18 -10.3664 1.00000
19 -10.1427 1.00000
20 -8.0797 1.00000
21 -7.6112 1.00000
22 -7.2948 1.00000
23 -7.0933 1.00000
24 -6.8646 1.00000
25 -6.8404 1.00000
26 -6.3955 1.00000
27 -2.9368 -0.00000
28 -2.8776 -0.00000
29 -0.8123 -0.00000
30 -0.4725 -0.00000
31 -0.2569 -0.00000
32 -0.1836 -0.00000
33 -0.0442 -0.00000
34 0.1000 -0.00000
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36 0.1969 -0.00000
37 0.2763 -0.00000
38 0.2949 -0.00000
39 0.3502 -0.00000
40 0.3788 -0.00000
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47 0.5969 -0.00000
48 0.6172 -0.00000
49 0.6607 -0.00000
50 0.6825 -0.00000
51 0.6956 -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
19.691 27.480 0.001 0.001 0.002 0.002 0.001 0.003
27.480 38.355 0.001 0.001 0.002 0.002 0.001 0.004
0.001 0.001 4.368 0.003 0.000 8.148 0.005 0.001
0.001 0.001 0.003 4.370 0.001 0.005 8.152 0.001
0.002 0.002 0.000 0.001 4.366 0.001 0.001 8.145
0.002 0.002 8.148 0.005 0.001 15.211 0.009 0.001
0.001 0.001 0.005 8.152 0.001 0.009 15.218 0.002
0.003 0.004 0.001 0.001 8.145 0.001 0.002 15.205
pseudopotential strength for first ion, spin component: 2
19.621 27.383 -0.012 -0.020 -0.003 -0.023 -0.037 -0.005
27.383 38.220 -0.017 -0.027 -0.004 -0.032 -0.051 -0.007
-0.012 -0.017 4.339 -0.005 -0.002 8.095 -0.009 -0.003
-0.020 -0.027 -0.005 4.334 -0.002 -0.009 8.086 -0.003
-0.003 -0.004 -0.002 -0.002 4.342 -0.003 -0.003 8.101
-0.023 -0.032 8.095 -0.009 -0.003 15.113 -0.017 -0.006
-0.037 -0.051 -0.009 8.086 -0.003 -0.017 15.097 -0.006
-0.005 -0.007 -0.003 -0.003 8.101 -0.006 -0.006 15.123
total augmentation occupancy for first ion, spin component: 1
10.188 -5.314 -1.675 -2.391 -0.469 0.606 0.855 0.167
-5.314 3.094 1.136 1.617 0.302 -0.362 -0.507 -0.095
-1.675 1.136 4.890 -1.086 -0.411 -1.543 0.438 0.177
-2.391 1.617 -1.086 3.420 -0.425 0.439 -0.963 0.165
-0.469 0.302 -0.411 -0.425 5.527 0.177 0.164 -1.794
0.606 -0.362 -1.543 0.439 0.177 0.519 -0.159 -0.067
0.855 -0.507 0.438 -0.963 0.164 -0.159 0.306 -0.059
0.167 -0.095 0.177 0.165 -1.794 -0.067 -0.059 0.609
total augmentation occupancy for first ion, spin component: 2
0.601 -0.397 -0.009 -0.032 -0.009 -0.015 -0.017 -0.003
-0.397 0.360 0.166 0.267 0.057 -0.008 -0.015 -0.003
-0.009 0.166 0.287 0.263 0.054 -0.055 -0.010 0.000
-0.032 0.267 0.263 0.511 0.080 -0.010 -0.060 -0.001
-0.009 0.057 0.054 0.080 0.134 -0.001 -0.002 -0.050
-0.015 -0.008 -0.055 -0.010 -0.001 0.016 -0.004 -0.002
-0.017 -0.015 -0.010 -0.060 -0.002 -0.004 0.011 -0.002
-0.003 -0.003 0.000 -0.001 -0.050 -0.002 -0.002 0.019
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1589.27815 1392.08925 263.93433 163.39477 -371.30920 -295.35234
Hartree 2089.93422 1939.38355 1125.65654 84.37963 -307.57974 -243.60312
E(xc) -214.34366 -214.25738 -215.08545 0.36930 0.06238 0.11645
Local -4233.45403 -3887.86812 -1975.15884 -237.37601 678.53773 537.31786
n-local -86.38845 -90.22798 -95.91456 1.01519 -1.33867 -3.45844
augment 13.36378 14.21897 16.08074 -0.38090 0.07202 0.86382
Kinetic 837.29558 842.82657 876.20779 -11.41506 1.61667 4.16199
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.3702560 -2.8909903 -3.3352899 -0.0130823 0.0611828 0.0462131
in kB -0.4499790 -0.3859899 -0.4453105 -0.0017467 0.0081688 0.0061701
external PRESSURE = -0.4270931 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.457E+02 -.602E+02 -.111E+03 0.454E+02 0.609E+02 0.113E+03 0.323E+00 -.761E+00 -.128E+01 -.469E-02 -.101E-01 -.300E-03
0.499E+02 0.115E+03 0.111E+02 -.498E+02 -.118E+03 -.974E+01 -.998E-01 0.283E+01 -.139E+01 -.941E-03 0.674E-02 0.816E-02
-.306E+02 -.789E+02 -.283E+02 0.313E+02 0.804E+02 0.285E+02 -.579E+00 -.144E+01 -.235E+00 -.355E-02 -.721E-02 0.530E-02
0.152E+03 0.113E+03 -.850E+02 -.158E+03 -.115E+03 0.870E+02 0.609E+01 0.211E+01 -.194E+01 0.177E-02 0.115E-01 -.762E-02
-.177E+03 -.106E+03 0.337E+02 0.182E+03 0.110E+03 -.345E+02 -.509E+01 -.453E+01 0.816E+00 0.733E-02 -.152E-02 0.136E-02
0.128E+03 -.164E+03 -.223E+02 -.132E+03 0.170E+03 0.240E+02 0.407E+01 -.540E+01 -.171E+01 -.778E-02 -.961E-02 0.921E-02
0.348E+02 0.243E+02 0.390E+02 -.382E+02 -.264E+02 -.432E+02 0.342E+01 0.203E+01 0.421E+01 -.761E-03 0.201E-04 0.447E-04
0.509E+01 -.519E+02 0.263E+02 -.566E+01 0.563E+02 -.291E+02 0.585E+00 -.454E+01 0.285E+01 -.361E-03 0.937E-03 -.136E-03
-.301E+02 -.920E+01 -.466E+02 0.332E+02 0.952E+01 0.512E+02 -.315E+01 -.328E+00 -.459E+01 -.606E-03 -.492E-03 -.439E-03
0.127E+02 0.731E+02 -.363E+02 -.124E+02 -.782E+02 0.386E+02 -.341E+00 0.517E+01 -.231E+01 0.117E-02 0.169E-02 -.524E-03
0.410E+02 -.200E+02 -.628E+02 -.428E+02 0.234E+02 0.667E+02 0.184E+01 -.345E+01 -.393E+01 0.140E-02 0.851E-03 -.373E-02
0.642E+02 0.244E+02 0.371E+02 -.679E+02 -.245E+02 -.413E+02 0.373E+01 0.108E+00 0.420E+01 0.148E-02 0.246E-02 0.146E-02
-.799E+02 0.171E+02 0.249E+01 0.850E+02 -.196E+02 -.234E+01 -.508E+01 0.250E+01 -.173E+00 -.210E-03 0.559E-03 0.469E-03
-.203E+02 -.440E+02 0.623E+02 0.198E+02 0.467E+02 -.671E+02 0.474E+00 -.279E+01 0.486E+01 0.238E-02 0.152E-03 0.660E-03
-.268E+02 -.569E+02 -.446E+02 0.266E+02 0.606E+02 0.488E+02 0.241E+00 -.367E+01 -.420E+01 0.145E-02 -.115E-02 -.514E-03
0.794E+02 -.553E+01 0.244E+01 -.849E+02 0.406E+01 -.270E+01 0.547E+01 0.145E+01 0.257E+00 -.182E-03 -.206E-02 0.162E-02
0.547E+01 -.451E+02 -.638E+02 -.430E+01 0.468E+02 0.691E+02 -.118E+01 -.169E+01 -.523E+01 -.160E-02 -.164E-02 0.135E-02
0.698E+01 -.703E+02 0.390E+02 -.612E+01 0.748E+02 -.425E+02 -.876E+00 -.436E+01 0.352E+01 0.464E-03 -.851E-03 -.485E-03
-.100E+03 0.196E+03 -.431E+02 0.127E+03 -.218E+03 0.371E+02 -.271E+02 0.221E+02 0.604E+01 0.710E-02 -.537E-01 -.510E-01
-.126E+03 0.122E+03 0.930E+02 0.127E+03 -.154E+03 -.108E+03 -.754E+00 0.315E+02 0.147E+02 0.111E-01 0.844E-03 -.421E-01
0.749E+02 -.252E+02 0.156E+03 -.763E+02 0.949E+01 -.183E+03 0.140E+01 0.158E+02 0.278E+02 -.128E-01 -.839E-01 0.661E-01
-----------------------------------------------------------------------------------------------
0.166E+02 -.525E+02 -.422E+02 0.426E-13 0.103E-12 -.853E-13 -.166E+02 0.526E+02 0.422E+02 0.222E-02 -.146E+00 -.111E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.38481 9.65925 10.66326 0.049287 -0.065437 0.065951
23.59093 9.90162 9.27588 -0.027990 -0.045974 -0.018880
24.16418 11.01815 9.64475 0.034553 0.130923 0.009722
4.64616 7.75322 11.48311 0.045150 -0.033205 0.032876
8.77682 10.48760 9.67151 -0.041523 0.006415 0.014364
4.36727 11.51016 10.23004 0.068938 -0.004099 -0.022225
22.94809 9.53418 8.47899 0.013396 0.005085 0.011856
24.04880 11.95234 9.06551 0.016318 -0.087409 0.060768
24.78621 11.09016 10.54660 -0.036951 -0.004257 -0.060543
4.71265 6.75055 11.92995 0.001194 0.009851 -0.035477
4.28952 8.45218 12.25993 0.006424 0.002723 -0.019014
3.91511 7.73476 10.65867 0.021560 0.012762 -0.007034
9.76232 10.00069 9.70507 -0.020319 -0.034690 -0.015089
8.67958 11.03416 8.72050 -0.027588 -0.021761 -0.023531
8.71556 11.20893 10.50282 0.030983 0.045359 0.008130
3.30726 11.22492 10.18228 -0.060148 -0.027711 -0.001739
4.60519 11.83062 11.25586 -0.000856 0.024052 0.062006
4.53886 12.35484 9.54888 -0.013278 0.072134 -0.046098
5.94901 8.10208 11.00433 -0.015481 -0.005629 -0.005084
7.76625 9.47973 9.77496 -0.051631 0.015952 0.064501
5.17084 10.40594 9.81809 0.007962 0.004917 -0.075458
-----------------------------------------------------------------------------------
total drift: 0.004303 -0.009471 -0.008394
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.2919500080 eV
energy without entropy= -112.2977479133 energy(sigma->0) = -112.29388264
d Force = 0.1039909E-02[ 0.849E-03, 0.123E-02] d Energy = 0.1040579E-02-0.670E-06
d Force =-0.5551208E-01[-0.531E-01,-0.579E-01] d Ewald =-0.5551255E-01 0.471E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.001041 1 .order -0.001040 -0.001231 -0.000849
(g-gl).g = 0.880E-02 g.g = 0.878E-02 gl.gl = 0.142E-01
g(Force) = 0.878E-02 g(Stress)= 0.000E+00 ortho =-0.348E-04
gamma = 0.62157
trial = 0.14050
opt step = 0.45343 (harmonic = 0.45343) maximal distance =0.00761802
next E = -112.292895 (d E = -0.00199)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 1) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) : 0.5081229E-03 (-0.7632222E-01)
number of electron 54.0000012 magnetization 1.9999993
augmentation part 2.4480941 magnetization 0.0641965
free energy = -0.112291441328E+03 energy without entropy= -0.112297239234E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 2) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.1432420E-02 (-0.1780345E-02)
number of electron 54.0000012 magnetization 1.9999993
augmentation part 2.4484372 magnetization 0.0642187
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8805
0.8805
free energy = -0.112292873748E+03 energy without entropy= -0.112298671653E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 3) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) : 0.1692933E-04 (-0.3908410E-04)
number of electron 54.0000012 magnetization 1.9999993
augmentation part 2.4482573 magnetization 0.0642471
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2741
0.9318 1.6165
free energy = -0.112292856819E+03 energy without entropy= -0.112298654724E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 4) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) : 0.1898352E-04 (-0.1713025E-04)
number of electron 54.0000012 magnetization 1.9999993
augmentation part 2.4483368 magnetization 0.0642246
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2959
2.2302 0.9602 0.6974
free energy = -0.112292837835E+03 energy without entropy= -0.112298635740E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 5) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.4748636E-04 (-0.6824360E-05)
number of electron 54.0000012 magnetization 1.9999993
augmentation part 2.4483315 magnetization 0.0642141
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1602
2.3081 0.8401 0.8401 0.6527
free energy = -0.112292885321E+03 energy without entropy= -0.112298683227E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 6) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1286075E-04 (-0.3938795E-06)
number of electron 54.0000012 magnetization 1.9999993
augmentation part 2.4483280 magnetization 0.0642161
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2445
2.3905 1.2109 1.2109 0.7655 0.6446
free energy = -0.112292898182E+03 energy without entropy= -0.112298696088E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 7) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.2472376E-04 (-0.5853002E-06)
number of electron 54.0000012 magnetization 1.9999993
augmentation part 2.4483176 magnetization 0.0642146
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2121
2.4178 1.3867 1.3867 0.7343 0.7343 0.6130
free energy = -0.112292922906E+03 energy without entropy= -0.112298720811E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 8) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1058024E-04 (-0.1326955E-06)
number of electron 54.0000012 magnetization 1.9999993
augmentation part 2.4483245 magnetization 0.0642121
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2459
2.4012 1.8218 1.0636 1.0636 1.0662 0.6957 0.6094
free energy = -0.112292933486E+03 energy without entropy= -0.112298731392E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 9) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1096684E-04 (-0.1103253E-06)
number of electron 54.0000012 magnetization 1.9999993
augmentation part 2.4483318 magnetization 0.0642115
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2303
2.5369 1.7944 1.1261 1.1261 1.1163 0.8359 0.6951 0.6121
free energy = -0.112292944453E+03 energy without entropy= -0.112298742358E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 10) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.7775112E-05 (-0.5165461E-07)
number of electron 54.0000012 magnetization 1.9999993
augmentation part 2.4483318 magnetization 0.0642115
free energy = -0.112292952228E+03 energy without entropy= -0.112298750134E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.0580 2 -59.0233 3 -58.9119 4 -59.6446 5 -59.6544
6 -59.7492 7 -42.8217 8 -42.3449 9 -42.3126 10 -41.9049
11 -41.9607 12 -41.8449 13 -41.8884 14 -41.8818 15 -41.9909
16 -41.9951 17 -42.0693 18 -41.9753 19 -80.4898 20 -80.5089
21 -80.5831
E-fermi : -4.4148 XC(G=0): -0.2852 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.6335 1.00000
2 -25.0568 1.00000
3 -24.9819 1.00000
4 -18.9673 1.00000
5 -17.3157 1.00000
6 -16.8120 1.00000
7 -16.5780 1.00000
8 -14.1326 1.00000
9 -13.2413 1.00000
10 -11.9908 1.00000
11 -11.7414 1.00000
12 -11.2708 1.00000
13 -11.1578 1.00000
14 -10.9250 1.00000
15 -10.8227 1.00000
16 -10.6962 1.00000
17 -10.6433 1.00000
18 -10.4639 1.00000
19 -10.4099 1.00000
20 -8.3705 1.00000
21 -7.6789 1.00000
22 -7.4348 1.00000
23 -7.1729 1.00000
24 -7.0350 1.00000
25 -6.9904 1.00000
26 -6.4464 1.00000
27 -5.4502 1.00000
28 -4.5832 1.00000
29 -1.1058 -0.00000
30 -0.5437 -0.00000
31 -0.3563 -0.00000
32 -0.3129 -0.00000
33 -0.0926 -0.00000
34 -0.0012 -0.00000
35 0.0806 -0.00000
36 0.1555 -0.00000
37 0.2089 -0.00000
38 0.2336 -0.00000
39 0.2800 -0.00000
40 0.3262 -0.00000
41 0.3536 -0.00000
42 0.3855 -0.00000
43 0.4081 -0.00000
44 0.4703 -0.00000
45 0.4986 -0.00000
46 0.5175 -0.00000
47 0.5560 -0.00000
48 0.5637 -0.00000
49 0.6074 -0.00000
50 0.6238 -0.00000
51 0.6575 -0.00000
52 0.6730 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5208 1.00000
2 -24.9453 1.00000
3 -24.8749 1.00000
4 -18.5689 1.00000
5 -17.2810 1.00000
6 -16.7826 1.00000
7 -16.5510 1.00000
8 -13.6556 1.00000
9 -13.1165 1.00000
10 -11.9196 1.00000
11 -11.6695 1.00000
12 -11.0493 1.00000
13 -10.9542 1.00000
14 -10.8968 1.00000
15 -10.7892 1.00000
16 -10.6713 1.00000
17 -10.6198 1.00000
18 -10.3835 1.00000
19 -10.1467 1.00000
20 -8.0782 1.00000
21 -7.6086 1.00000
22 -7.2883 1.00000
23 -7.0995 1.00000
24 -6.8688 1.00000
25 -6.8331 1.00000
26 -6.3949 1.00000
27 -2.9344 -0.00000
28 -2.8813 -0.00000
29 -0.8215 -0.00000
30 -0.4607 -0.00000
31 -0.2507 -0.00000
32 -0.1972 -0.00000
33 -0.0445 -0.00000
34 0.1079 -0.00000
35 0.1633 -0.00000
36 0.1752 -0.00000
37 0.2845 -0.00000
38 0.2875 -0.00000
39 0.3342 -0.00000
40 0.3798 -0.00000
41 0.4075 -0.00000
42 0.4506 -0.00000
43 0.4837 -0.00000
44 0.5205 -0.00000
45 0.5371 -0.00000
46 0.5685 -0.00000
47 0.5871 -0.00000
48 0.6174 -0.00000
49 0.6422 -0.00000
50 0.6716 -0.00000
51 0.6894 -0.00000
52 0.7203 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.692 27.481 0.001 0.001 0.001 0.001 0.001 0.003
27.481 38.356 0.001 0.001 0.002 0.002 0.001 0.004
0.001 0.001 4.368 0.003 0.000 8.149 0.005 0.001
0.001 0.001 0.003 4.370 0.001 0.005 8.152 0.001
0.001 0.002 0.000 0.001 4.366 0.001 0.001 8.145
0.001 0.002 8.149 0.005 0.001 15.212 0.009 0.001
0.001 0.001 0.005 8.152 0.001 0.009 15.219 0.002
0.003 0.004 0.001 0.001 8.145 0.001 0.002 15.206
pseudopotential strength for first ion, spin component: 2
19.622 27.384 -0.013 -0.020 -0.003 -0.023 -0.037 -0.005
27.384 38.222 -0.017 -0.027 -0.004 -0.033 -0.051 -0.007
-0.013 -0.017 4.339 -0.005 -0.002 8.095 -0.009 -0.003
-0.020 -0.027 -0.005 4.334 -0.002 -0.009 8.087 -0.003
-0.003 -0.004 -0.002 -0.002 4.342 -0.003 -0.003 8.101
-0.023 -0.033 8.095 -0.009 -0.003 15.113 -0.017 -0.006
-0.037 -0.051 -0.009 8.087 -0.003 -0.017 15.098 -0.006
-0.005 -0.007 -0.003 -0.003 8.101 -0.006 -0.006 15.123
total augmentation occupancy for first ion, spin component: 1
10.183 -5.311 -1.718 -2.371 -0.430 0.622 0.847 0.152
-5.311 3.092 1.163 1.604 0.278 -0.372 -0.502 -0.085
-1.718 1.163 4.904 -1.091 -0.393 -1.549 0.440 0.170
-2.371 1.604 -1.091 3.422 -0.442 0.441 -0.964 0.171
-0.430 0.278 -0.393 -0.442 5.505 0.170 0.171 -1.786
0.622 -0.372 -1.549 0.441 0.170 0.521 -0.159 -0.065
0.847 -0.502 0.440 -0.964 0.171 -0.159 0.306 -0.062
0.152 -0.085 0.170 0.171 -1.786 -0.065 -0.062 0.606
total augmentation occupancy for first ion, spin component: 2
0.601 -0.398 -0.010 -0.032 -0.008 -0.015 -0.017 -0.003
-0.398 0.361 0.168 0.267 0.056 -0.008 -0.015 -0.003
-0.010 0.168 0.288 0.264 0.053 -0.055 -0.010 -0.000
-0.032 0.267 0.264 0.510 0.078 -0.010 -0.060 -0.001
-0.008 0.056 0.053 0.078 0.134 -0.001 -0.002 -0.050
-0.015 -0.008 -0.055 -0.010 -0.001 0.016 -0.004 -0.002
-0.017 -0.015 -0.010 -0.060 -0.002 -0.004 0.011 -0.002
-0.003 -0.003 -0.000 -0.001 -0.050 -0.002 -0.002 0.019
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1587.86138 1391.90125 265.64573 163.80693 -372.68580 -295.21651
Hartree 2089.25353 1938.94824 1126.78579 84.43803 -308.40651 -242.92743
E(xc) -214.34264 -214.25835 -215.08283 0.36838 0.06169 0.11722
Local -4231.47864 -3887.19763 -1977.92878 -237.82058 680.60533 536.37733
n-local -86.43224 -90.23552 -95.90265 1.06146 -1.34031 -3.48693
augment 13.37822 14.22088 16.07797 -0.38582 0.07940 0.86714
Kinetic 837.43157 842.84460 876.04261 -11.51242 1.67446 4.17077
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.3846605 -2.8323796 -3.4180219 -0.0440204 -0.0117408 -0.0984168
in kB -0.4519022 -0.3781645 -0.4563564 -0.0058774 -0.0015676 -0.0131401
external PRESSURE = -0.4288077 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.447E+02 -.607E+02 -.111E+03 0.445E+02 0.613E+02 0.113E+03 0.224E+00 -.668E+00 -.133E+01 0.102E-02 -.175E-02 0.964E-04
0.493E+02 0.115E+03 0.112E+02 -.492E+02 -.118E+03 -.985E+01 -.115E+00 0.285E+01 -.135E+01 -.517E-03 0.146E-03 0.291E-03
-.305E+02 -.786E+02 -.284E+02 0.311E+02 0.801E+02 0.286E+02 -.574E+00 -.152E+01 -.252E+00 -.628E-03 -.615E-04 0.180E-03
0.152E+03 0.113E+03 -.847E+02 -.158E+03 -.116E+03 0.867E+02 0.608E+01 0.215E+01 -.195E+01 0.816E-03 -.148E-02 -.862E-04
-.177E+03 -.106E+03 0.339E+02 0.182E+03 0.110E+03 -.347E+02 -.507E+01 -.455E+01 0.817E+00 0.560E-03 -.123E-02 0.126E-03
0.128E+03 -.164E+03 -.229E+02 -.132E+03 0.170E+03 0.246E+02 0.403E+01 -.538E+01 -.174E+01 0.120E-02 -.184E-02 0.360E-03
0.350E+02 0.243E+02 0.389E+02 -.384E+02 -.263E+02 -.431E+02 0.345E+01 0.203E+01 0.420E+01 -.117E-03 0.411E-04 0.667E-04
0.516E+01 -.520E+02 0.265E+02 -.575E+01 0.565E+02 -.293E+02 0.597E+00 -.457E+01 0.288E+01 -.138E-03 0.139E-04 0.215E-04
-.300E+02 -.913E+01 -.467E+02 0.331E+02 0.945E+01 0.512E+02 -.314E+01 -.317E+00 -.460E+01 -.178E-03 -.369E-05 0.298E-04
0.128E+02 0.731E+02 -.362E+02 -.125E+02 -.783E+02 0.384E+02 -.322E+00 0.518E+01 -.230E+01 0.229E-03 -.143E-03 -.123E-03
0.411E+02 -.198E+02 -.628E+02 -.429E+02 0.232E+02 0.667E+02 0.184E+01 -.343E+01 -.392E+01 0.313E-03 -.470E-03 -.647E-04
0.640E+02 0.244E+02 0.372E+02 -.676E+02 -.245E+02 -.413E+02 0.370E+01 0.114E+00 0.418E+01 0.392E-03 -.408E-03 0.755E-04
-.799E+02 0.170E+02 0.268E+01 0.850E+02 -.196E+02 -.253E+01 -.508E+01 0.249E+01 -.155E+00 -.206E-04 -.201E-03 0.238E-05
-.204E+02 -.438E+02 0.624E+02 0.198E+02 0.466E+02 -.673E+02 0.473E+00 -.278E+01 0.487E+01 0.215E-03 -.324E-03 0.668E-04
-.269E+02 -.570E+02 -.445E+02 0.267E+02 0.607E+02 0.487E+02 0.231E+00 -.368E+01 -.420E+01 0.186E-03 -.294E-03 0.227E-04
0.793E+02 -.552E+01 0.245E+01 -.848E+02 0.405E+01 -.270E+01 0.544E+01 0.144E+01 0.262E+00 0.182E-03 -.360E-03 0.491E-04
0.548E+01 -.450E+02 -.638E+02 -.431E+01 0.467E+02 0.690E+02 -.118E+01 -.168E+01 -.522E+01 0.300E-03 -.336E-03 0.140E-03
0.727E+01 -.704E+02 0.389E+02 -.642E+01 0.748E+02 -.424E+02 -.843E+00 -.437E+01 0.351E+01 0.206E-03 -.186E-03 0.221E-04
-.100E+03 0.195E+03 -.440E+02 0.127E+03 -.217E+03 0.380E+02 -.271E+02 0.219E+02 0.591E+01 0.118E-02 -.323E-02 -.646E-03
-.127E+03 0.122E+03 0.924E+02 0.127E+03 -.154E+03 -.107E+03 -.800E+00 0.316E+02 0.145E+02 0.109E-02 -.241E-02 -.403E-03
0.740E+02 -.250E+02 0.157E+03 -.750E+02 0.921E+01 -.185E+03 0.113E+01 0.157E+02 0.280E+02 0.187E-02 -.401E-02 0.142E-02
-----------------------------------------------------------------------------------------------
0.171E+02 -.525E+02 -.422E+02 0.995E-13 0.213E-13 -.568E-13 -.171E+02 0.525E+02 0.422E+02 0.817E-02 -.185E-01 0.164E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.38395 9.66018 10.66503 0.000147 0.021575 0.024382
23.59286 9.90100 9.27395 0.019141 0.049021 0.037952
24.16487 11.01978 9.64449 -0.002980 -0.035796 0.021124
4.64801 7.75107 11.48396 -0.062637 0.010233 0.020497
8.77504 10.48705 9.67219 -0.009986 0.000103 0.004105
4.36944 11.51128 10.22897 -0.018661 0.034828 -0.005722
22.94665 9.53469 8.48003 0.008781 -0.002525 -0.009839
24.04831 11.95052 9.06529 0.011672 -0.013978 0.027271
24.78536 11.09008 10.54778 -0.037123 0.001615 -0.072591
4.71209 6.74789 11.92849 0.026100 -0.008977 -0.027124
4.28875 8.44838 12.26282 0.004266 -0.023540 -0.049928
3.91747 7.73168 10.65642 0.053400 0.024105 0.043069
9.76145 10.00081 9.70289 -0.033092 -0.034128 -0.004000
8.67761 11.03125 8.72000 -0.040418 -0.013524 -0.024011
8.71575 11.20946 10.50258 0.029507 0.046282 0.006912
3.30771 11.22614 10.18050 -0.016264 -0.025765 0.014129
4.60771 11.83064 11.25596 -0.008424 0.017175 0.037888
4.53548 12.35823 9.54905 0.002382 0.074475 -0.041071
5.94831 8.10574 11.00890 0.014321 -0.052436 -0.014120
7.76554 9.47899 9.77891 -0.037751 0.006039 0.057368
5.17307 10.41120 9.81276 0.097619 -0.074782 -0.046291
-----------------------------------------------------------------------------------
total drift: 0.008369 -0.001754 -0.012412
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.2929522282 eV
energy without entropy= -112.2987501335 energy(sigma->0) = -112.29488486
d Force = 0.1005522E-02[ 0.119E-03, 0.189E-02] d Energy = 0.1002220E-02 0.330E-05
d Force =-0.1066249E+00[-0.949E-01,-0.118E+00] d Ewald =-0.1066300E+00 0.512E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 1) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.5670434E-03 (-0.5664313E-02)
number of electron 54.0000016 magnetization 1.9999993
augmentation part 2.4481045 magnetization 0.0642211
free energy = -0.112293511496E+03 energy without entropy= -0.112299309402E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 2) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.1089853E-03 (-0.1389627E-03)
number of electron 54.0000016 magnetization 1.9999993
augmentation part 2.4480731 magnetization 0.0642287
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8500
0.8500
free energy = -0.112293620482E+03 energy without entropy= -0.112299418387E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 3) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.6732894E-06 (-0.4284609E-05)
number of electron 54.0000016 magnetization 1.9999993
augmentation part 2.4480731 magnetization 0.0642287
free energy = -0.112293621155E+03 energy without entropy= -0.112299419060E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.0564 2 -59.0233 3 -58.9101 4 -59.6444 5 -59.6547
6 -59.7503 7 -42.8172 8 -42.3483 9 -42.3199 10 -41.9078
11 -41.9669 12 -41.8490 13 -41.8869 14 -41.8801 15 -41.9890
16 -41.9900 17 -42.0654 18 -41.9728 19 -80.4872 20 -80.5095
21 -80.5821
E-fermi : -4.4152 XC(G=0): -0.2858 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.6307 1.00000
2 -25.0519 1.00000
3 -24.9801 1.00000
4 -18.9711 1.00000
5 -17.3153 1.00000
6 -16.8105 1.00000
7 -16.5791 1.00000
8 -14.1325 1.00000
9 -13.2388 1.00000
10 -11.9866 1.00000
11 -11.7404 1.00000
12 -11.2728 1.00000
13 -11.1568 1.00000
14 -10.9204 1.00000
15 -10.8223 1.00000
16 -10.6935 1.00000
17 -10.6430 1.00000
18 -10.4678 1.00000
19 -10.4095 1.00000
20 -8.3725 1.00000
21 -7.6798 1.00000
22 -7.4365 1.00000
23 -7.1729 1.00000
24 -7.0369 1.00000
25 -6.9912 1.00000
26 -6.4464 1.00000
27 -5.4485 1.00000
28 -4.5836 1.00000
29 -1.1036 -0.00000
30 -0.5463 -0.00000
31 -0.3573 -0.00000
32 -0.3132 -0.00000
33 -0.0951 -0.00000
34 -0.0024 -0.00000
35 0.0764 -0.00000
36 0.1566 -0.00000
37 0.2052 -0.00000
38 0.2326 -0.00000
39 0.2782 -0.00000
40 0.3248 -0.00000
41 0.3529 -0.00000
42 0.3858 -0.00000
43 0.4059 -0.00000
44 0.4672 -0.00000
45 0.4961 -0.00000
46 0.5146 -0.00000
47 0.5575 -0.00000
48 0.5637 -0.00000
49 0.6071 -0.00000
50 0.6215 -0.00000
51 0.6566 -0.00000
52 0.6728 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5180 1.00000
2 -24.9405 1.00000
3 -24.8727 1.00000
4 -18.5730 1.00000
5 -17.2806 1.00000
6 -16.7812 1.00000
7 -16.5522 1.00000
8 -13.6552 1.00000
9 -13.1140 1.00000
10 -11.9154 1.00000
11 -11.6684 1.00000
12 -11.0482 1.00000
13 -10.9559 1.00000
14 -10.8922 1.00000
15 -10.7889 1.00000
16 -10.6687 1.00000
17 -10.6195 1.00000
18 -10.3833 1.00000
19 -10.1506 1.00000
20 -8.0806 1.00000
21 -7.6094 1.00000
22 -7.2900 1.00000
23 -7.0997 1.00000
24 -6.8693 1.00000
25 -6.8349 1.00000
26 -6.3948 1.00000
27 -2.9327 -0.00000
28 -2.8817 -0.00000
29 -0.8193 -0.00000
30 -0.4650 -0.00000
31 -0.2518 -0.00000
32 -0.1981 -0.00000
33 -0.0471 -0.00000
34 0.1065 -0.00000
35 0.1669 -0.00000
36 0.1827 -0.00000
37 0.2859 -0.00000
38 0.2895 -0.00000
39 0.3337 -0.00000
40 0.3804 -0.00000
41 0.4095 -0.00000
42 0.4483 -0.00000
43 0.4847 -0.00000
44 0.5227 -0.00000
45 0.5358 -0.00000
46 0.5699 -0.00000
47 0.5913 -0.00000
48 0.6200 -0.00000
49 0.6430 -0.00000
50 0.6719 -0.00000
51 0.6937 -0.00000
52 0.7184 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.692 27.481 0.001 0.001 0.002 0.001 0.001 0.003
27.481 38.356 0.001 0.001 0.002 0.002 0.001 0.004
0.001 0.001 4.368 0.003 0.000 8.149 0.005 0.001
0.001 0.001 0.003 4.370 0.001 0.005 8.152 0.001
0.002 0.002 0.000 0.001 4.366 0.001 0.001 8.145
0.001 0.002 8.149 0.005 0.001 15.212 0.009 0.001
0.001 0.001 0.005 8.152 0.001 0.009 15.219 0.002
0.003 0.004 0.001 0.001 8.145 0.001 0.002 15.206
pseudopotential strength for first ion, spin component: 2
19.622 27.384 -0.013 -0.020 -0.003 -0.023 -0.037 -0.005
27.384 38.222 -0.017 -0.027 -0.004 -0.033 -0.051 -0.007
-0.013 -0.017 4.339 -0.005 -0.002 8.095 -0.009 -0.003
-0.020 -0.027 -0.005 4.334 -0.002 -0.009 8.087 -0.003
-0.003 -0.004 -0.002 -0.002 4.342 -0.003 -0.003 8.101
-0.023 -0.033 8.095 -0.009 -0.003 15.113 -0.017 -0.006
-0.037 -0.051 -0.009 8.087 -0.003 -0.017 15.098 -0.006
-0.005 -0.007 -0.003 -0.003 8.101 -0.006 -0.006 15.123
total augmentation occupancy for first ion, spin component: 1
10.190 -5.315 -1.717 -2.378 -0.421 0.622 0.850 0.148
-5.315 3.095 1.162 1.608 0.272 -0.371 -0.504 -0.083
-1.717 1.162 4.903 -1.092 -0.394 -1.548 0.441 0.171
-2.378 1.608 -1.092 3.428 -0.443 0.441 -0.966 0.172
-0.421 0.272 -0.394 -0.443 5.507 0.170 0.171 -1.786
0.622 -0.371 -1.548 0.441 0.170 0.521 -0.160 -0.065
0.850 -0.504 0.441 -0.966 0.171 -0.160 0.307 -0.062
0.148 -0.083 0.171 0.172 -1.786 -0.065 -0.062 0.606
total augmentation occupancy for first ion, spin component: 2
0.601 -0.398 -0.010 -0.032 -0.008 -0.015 -0.017 -0.003
-0.398 0.361 0.168 0.267 0.055 -0.008 -0.015 -0.003
-0.010 0.168 0.289 0.264 0.053 -0.055 -0.010 -0.000
-0.032 0.267 0.264 0.510 0.078 -0.010 -0.060 -0.001
-0.008 0.055 0.053 0.078 0.133 -0.001 -0.002 -0.050
-0.015 -0.008 -0.055 -0.010 -0.001 0.016 -0.004 -0.002
-0.017 -0.015 -0.010 -0.060 -0.002 -0.004 0.011 -0.002
-0.003 -0.003 -0.000 -0.001 -0.050 -0.002 -0.002 0.019
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1587.58435 1391.55761 266.19356 164.01186 -373.03761 -294.97898
Hartree 2089.13811 1938.77712 1127.05650 84.55805 -308.69483 -242.74771
E(xc) -214.34300 -214.25757 -215.08117 0.36897 0.06147 0.11773
Local -4231.12231 -3886.69320 -1978.71325 -238.13109 681.24571 535.96742
n-local -86.41600 -90.22894 -95.87960 1.05812 -1.34113 -3.49404
augment 13.37795 14.21939 16.07280 -0.38589 0.08017 0.86791
Kinetic 837.46960 842.83817 875.99011 -11.51018 1.67112 4.17742
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.3671393 -2.8432793 -3.4168991 -0.0301731 -0.0151018 -0.0902547
in kB -0.4495629 -0.3796198 -0.4562065 -0.0040286 -0.0020163 -0.0120503
external PRESSURE = -0.4284631 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.444E+02 -.607E+02 -.112E+03 0.442E+02 0.614E+02 0.113E+03 0.201E+00 -.670E+00 -.130E+01 -.213E-02 -.212E-02 0.335E-02
0.493E+02 0.115E+03 0.113E+02 -.492E+02 -.118E+03 -.997E+01 -.130E+00 0.284E+01 -.136E+01 -.359E-02 0.986E-03 -.686E-03
-.305E+02 -.787E+02 -.284E+02 0.310E+02 0.801E+02 0.287E+02 -.574E+00 -.152E+01 -.263E+00 -.541E-03 0.440E-02 0.203E-03
0.152E+03 0.113E+03 -.847E+02 -.158E+03 -.116E+03 0.866E+02 0.609E+01 0.214E+01 -.195E+01 0.755E-03 0.436E-02 -.152E-02
-.177E+03 -.106E+03 0.339E+02 0.182E+03 0.110E+03 -.348E+02 -.507E+01 -.455E+01 0.822E+00 0.564E-02 0.112E-02 0.650E-03
0.128E+03 -.164E+03 -.229E+02 -.132E+03 0.170E+03 0.246E+02 0.402E+01 -.537E+01 -.175E+01 -.576E-02 -.202E-02 0.579E-02
0.350E+02 0.243E+02 0.389E+02 -.384E+02 -.263E+02 -.430E+02 0.345E+01 0.203E+01 0.419E+01 -.556E-03 -.486E-05 -.241E-03
0.517E+01 -.520E+02 0.265E+02 -.576E+01 0.566E+02 -.294E+02 0.599E+00 -.457E+01 0.289E+01 -.639E-04 0.475E-03 0.511E-04
-.300E+02 -.914E+01 -.467E+02 0.331E+02 0.946E+01 0.513E+02 -.315E+01 -.318E+00 -.461E+01 0.348E-03 0.428E-03 0.542E-03
0.128E+02 0.732E+02 -.361E+02 -.124E+02 -.784E+02 0.384E+02 -.324E+00 0.519E+01 -.229E+01 0.940E-04 -.503E-03 0.628E-03
0.411E+02 -.198E+02 -.628E+02 -.429E+02 0.233E+02 0.667E+02 0.184E+01 -.343E+01 -.393E+01 -.303E-03 0.202E-02 0.496E-04
0.639E+02 0.244E+02 0.372E+02 -.676E+02 -.245E+02 -.414E+02 0.370E+01 0.115E+00 0.419E+01 -.147E-02 0.909E-03 -.888E-03
-.799E+02 0.170E+02 0.273E+01 0.850E+02 -.196E+02 -.259E+01 -.508E+01 0.249E+01 -.151E+00 0.168E-03 0.843E-03 0.120E-03
-.203E+02 -.438E+02 0.624E+02 0.198E+02 0.465E+02 -.673E+02 0.473E+00 -.277E+01 0.487E+01 0.199E-02 0.585E-04 0.806E-03
-.269E+02 -.570E+02 -.444E+02 0.267E+02 0.607E+02 0.486E+02 0.226E+00 -.368E+01 -.419E+01 0.846E-03 -.109E-02 -.712E-03
0.793E+02 -.549E+01 0.244E+01 -.847E+02 0.402E+01 -.269E+01 0.543E+01 0.144E+01 0.261E+00 0.103E-02 0.723E-04 0.125E-02
0.549E+01 -.449E+02 -.638E+02 -.432E+01 0.466E+02 0.690E+02 -.117E+01 -.167E+01 -.521E+01 -.179E-02 -.903E-03 -.928E-03
0.733E+01 -.704E+02 0.388E+02 -.649E+01 0.748E+02 -.423E+02 -.835E+00 -.436E+01 0.350E+01 -.583E-03 -.194E-02 0.162E-02
-.100E+03 0.195E+03 -.441E+02 0.127E+03 -.217E+03 0.382E+02 -.271E+02 0.219E+02 0.590E+01 0.110E-02 -.948E-02 -.205E-01
-.127E+03 0.122E+03 0.922E+02 0.128E+03 -.154E+03 -.107E+03 -.819E+00 0.316E+02 0.145E+02 0.245E-01 0.223E-02 -.380E-01
0.741E+02 -.252E+02 0.157E+03 -.751E+02 0.955E+01 -.185E+03 0.111E+01 0.156E+02 0.281E+02 -.462E-01 -.686E-02 0.467E-01
-----------------------------------------------------------------------------------------------
0.172E+02 -.524E+02 -.422E+02 0.142E-12 0.107E-13 -.568E-13 -.172E+02 0.524E+02 0.422E+02 -.265E-01 -.702E-02 -.177E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.38376 9.66060 10.66567 -0.010602 0.016634 0.028712
23.59349 9.90134 9.27388 -0.004520 0.019020 0.021490
24.16500 11.01980 9.64464 -0.006144 -0.028810 0.012020
4.64782 7.75068 11.48436 -0.042003 0.002419 0.010834
8.77454 10.48692 9.67239 -0.008612 0.002656 0.002582
4.36975 11.51188 10.22867 -0.017230 0.027263 -0.010345
22.94641 9.53479 8.48018 0.019437 0.003135 0.000228
24.04831 11.94997 9.06550 0.010396 0.000986 0.019992
24.78480 11.09008 10.54733 -0.020583 0.003997 -0.050181
4.71221 6.74719 11.92789 0.026140 -0.010149 -0.023657
4.28862 8.44729 12.26299 -0.003685 -0.014481 -0.038256
3.91853 7.73121 10.65633 0.041557 0.025659 0.036457
9.76093 10.00050 9.70235 -0.033948 -0.033618 -0.001843
8.67677 11.03046 8.71965 -0.042202 -0.014676 -0.018585
8.71608 11.21003 10.50260 0.028853 0.040513 0.000558
3.30765 11.22617 10.18023 -0.000470 -0.024951 0.015381
4.60820 11.83081 11.25636 -0.010000 0.011373 0.020930
4.53473 12.35974 9.54869 0.004538 0.059035 -0.030041
5.94829 8.10606 11.00980 0.014917 -0.051423 -0.013626
7.76501 9.47888 9.78038 -0.017901 0.009604 0.048112
5.17454 10.41166 9.81109 0.072065 -0.044185 -0.030763
-----------------------------------------------------------------------------------
total drift: 0.007229 -0.004557 -0.015000
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.2936211551 eV
energy without entropy= -112.2994190604 energy(sigma->0) = -112.29555379
d Force = 0.6535236E-03[ 0.555E-03, 0.752E-03] d Energy = 0.6689269E-03-0.154E-04
d Force = 0.7282592E-01[ 0.734E-01, 0.723E-01] d Ewald = 0.7282601E-01-0.936E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000669 1 .order -0.000654 -0.000752 -0.000555
(g-gl).g = 0.308E-02 g.g = 0.357E-02 gl.gl = 0.878E-02
g(Force) = 0.357E-02 g(Stress)= 0.000E+00 ortho = 0.382E-03
gamma = 0.35116
trial = 0.20308
opt step = 0.77462 (harmonic = 0.77462) maximal distance =0.00573332
next E = -112.294387 (d E = -0.00143)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 57( 1) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.2500198E-04 (-0.4469143E-01)
number of electron 54.0000028 magnetization 1.9999994
augmentation part 2.4474225 magnetization 0.0642590
free energy = -0.112293645484E+03 energy without entropy= -0.112299443389E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 57( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.7878167E-03 (-0.1064828E-02)
number of electron 54.0000028 magnetization 1.9999994
augmentation part 2.4473727 magnetization 0.0642733
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8770
0.8770
free energy = -0.112294433300E+03 energy without entropy= -0.112300231206E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 57( 3) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) : 0.1317959E-04 (-0.3461137E-04)
number of electron 54.0000028 magnetization 1.9999994
augmentation part 2.4474144 magnetization 0.0642644
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1631
0.9725 1.3536
free energy = -0.112294420121E+03 energy without entropy= -0.112300218026E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 57( 4) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.1671846E-05 (-0.1268439E-04)
number of electron 54.0000028 magnetization 1.9999994
augmentation part 2.4473908 magnetization 0.0642578
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2402
2.0277 0.9835 0.7095
free energy = -0.112294421793E+03 energy without entropy= -0.112300219698E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 57( 5) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.1765867E-04 (-0.3365703E-05)
number of electron 54.0000028 magnetization 1.9999994
augmentation part 2.4473713 magnetization 0.0642426
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1922
2.2609 0.9285 0.9285 0.6506
free energy = -0.112294439451E+03 energy without entropy= -0.112300237357E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 57( 6) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.7168230E-05 (-0.5001008E-06)
number of electron 54.0000028 magnetization 1.9999994
augmentation part 2.4473713 magnetization 0.0642426
free energy = -0.112294446620E+03 energy without entropy= -0.112300244525E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.0481 2 -59.0198 3 -58.9021 4 -59.6378 5 -59.6589
6 -59.7620 7 -42.8063 8 -42.3573 9 -42.3379 10 -41.9081
11 -41.9828 12 -41.8591 13 -41.8874 14 -41.8773 15 -41.9854
16 -41.9851 17 -42.0609 18 -41.9652 19 -80.4806 20 -80.5104
21 -80.5752
E-fermi : -4.4150 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 -25.6213 1.00000
2 -25.0374 1.00000
3 -24.9727 1.00000
4 -18.9796 1.00000
5 -17.3135 1.00000
6 -16.8071 1.00000
7 -16.5811 1.00000
8 -14.1314 1.00000
9 -13.2317 1.00000
10 -11.9743 1.00000
11 -11.7367 1.00000
12 -11.2772 1.00000
13 -11.1541 1.00000
14 -10.9091 1.00000
15 -10.8209 1.00000
16 -10.6866 1.00000
17 -10.6409 1.00000
18 -10.4771 1.00000
19 -10.4075 1.00000
20 -8.3778 1.00000
21 -7.6813 1.00000
22 -7.4402 1.00000
23 -7.1717 1.00000
24 -7.0409 1.00000
25 -6.9923 1.00000
26 -6.4446 1.00000
27 -5.4414 1.00000
28 -4.5834 1.00000
29 -1.0966 -0.00000
30 -0.5470 -0.00000
31 -0.3585 -0.00000
32 -0.3077 -0.00000
33 -0.0992 -0.00000
34 0.0007 -0.00000
35 0.0848 -0.00000
36 0.1701 -0.00000
37 0.2075 -0.00000
38 0.2420 -0.00000
39 0.2844 -0.00000
40 0.3346 -0.00000
41 0.3612 -0.00000
42 0.3899 -0.00000
43 0.4104 -0.00000
44 0.4696 -0.00000
45 0.4961 -0.00000
46 0.5138 -0.00000
47 0.5711 -0.00000
48 0.5771 -0.00000
49 0.6119 -0.00000
50 0.6380 -0.00000
51 0.6702 -0.00000
52 0.6847 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5089 1.00000
2 -24.9267 1.00000
3 -24.8644 1.00000
4 -18.5822 1.00000
5 -17.2791 1.00000
6 -16.7780 1.00000
7 -16.5542 1.00000
8 -13.6534 1.00000
9 -13.1069 1.00000
10 -11.9030 1.00000
11 -11.6646 1.00000
12 -11.0453 1.00000
13 -10.9595 1.00000
14 -10.8808 1.00000
15 -10.7881 1.00000
16 -10.6621 1.00000
17 -10.6172 1.00000
18 -10.3815 1.00000
19 -10.1600 1.00000
20 -8.0862 1.00000
21 -7.6105 1.00000
22 -7.2934 1.00000
23 -7.0991 1.00000
24 -6.8697 1.00000
25 -6.8390 1.00000
26 -6.3930 1.00000
27 -2.9270 -0.00000
28 -2.8807 -0.00000
29 -0.8127 -0.00000
30 -0.4793 -0.00000
31 -0.2497 -0.00000
32 -0.1996 -0.00000
33 -0.0530 -0.00000
34 0.1046 -0.00000
35 0.1678 -0.00000
36 0.1883 -0.00000
37 0.2895 -0.00000
38 0.2962 -0.00000
39 0.3313 -0.00000
40 0.3769 -0.00000
41 0.4143 -0.00000
42 0.4413 -0.00000
43 0.4914 -0.00000
44 0.5288 -0.00000
45 0.5443 -0.00000
46 0.5857 -0.00000
47 0.5941 -0.00000
48 0.6250 -0.00000
49 0.6421 -0.00000
50 0.6743 -0.00000
51 0.7056 -0.00000
52 0.7157 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.691 27.480 0.001 0.001 0.002 0.001 0.001 0.003
27.480 38.355 0.001 0.001 0.002 0.002 0.002 0.004
0.001 0.001 4.368 0.003 0.000 8.149 0.005 0.001
0.001 0.001 0.003 4.370 0.000 0.005 8.152 0.001
0.002 0.002 0.000 0.000 4.366 0.001 0.001 8.145
0.001 0.002 8.149 0.005 0.001 15.212 0.009 0.001
0.001 0.002 0.005 8.152 0.001 0.009 15.219 0.002
0.003 0.004 0.001 0.001 8.145 0.001 0.002 15.206
pseudopotential strength for first ion, spin component: 2
19.621 27.383 -0.012 -0.019 -0.003 -0.023 -0.036 -0.005
27.383 38.220 -0.017 -0.027 -0.004 -0.033 -0.050 -0.007
-0.012 -0.017 4.339 -0.005 -0.002 8.095 -0.009 -0.003
-0.019 -0.027 -0.005 4.334 -0.002 -0.009 8.087 -0.003
-0.003 -0.004 -0.002 -0.002 4.342 -0.003 -0.003 8.101
-0.023 -0.033 8.095 -0.009 -0.003 15.113 -0.017 -0.006
-0.036 -0.050 -0.009 8.087 -0.003 -0.017 15.098 -0.006
-0.005 -0.007 -0.003 -0.003 8.101 -0.006 -0.006 15.123
total augmentation occupancy for first ion, spin component: 1
10.209 -5.326 -1.720 -2.395 -0.391 0.623 0.857 0.137
-5.326 3.100 1.164 1.618 0.253 -0.372 -0.508 -0.077
-1.720 1.164 4.904 -1.095 -0.396 -1.548 0.442 0.171
-2.395 1.618 -1.095 3.445 -0.447 0.443 -0.972 0.173
-0.391 0.253 -0.396 -0.447 5.516 0.171 0.173 -1.790
0.623 -0.372 -1.548 0.443 0.171 0.521 -0.160 -0.065
0.857 -0.508 0.442 -0.972 0.173 -0.160 0.309 -0.062
0.137 -0.077 0.171 0.173 -1.790 -0.065 -0.062 0.607
total augmentation occupancy for first ion, spin component: 2
0.601 -0.398 -0.010 -0.032 -0.008 -0.015 -0.017 -0.003
-0.398 0.361 0.168 0.267 0.054 -0.008 -0.015 -0.003
-0.010 0.168 0.289 0.265 0.052 -0.055 -0.010 -0.000
-0.032 0.267 0.265 0.511 0.076 -0.010 -0.060 -0.001
-0.008 0.054 0.052 0.076 0.133 -0.001 -0.002 -0.050
-0.015 -0.008 -0.055 -0.010 -0.001 0.016 -0.004 -0.002
-0.017 -0.015 -0.010 -0.060 -0.002 -0.004 0.011 -0.002
-0.003 -0.003 -0.000 -0.001 -0.050 -0.002 -0.002 0.019
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1586.79211 1390.58920 267.74317 164.58966 -374.02507 -294.31353
Hartree 2088.79606 1938.27458 1127.79796 84.87169 -309.47316 -242.24960
E(xc) -214.34202 -214.25361 -215.07519 0.37041 0.06103 0.11891
Local -4230.08402 -3885.25958 -1980.90356 -238.97835 683.00954 534.83081
n-local -86.37069 -90.21291 -95.81996 1.04432 -1.34011 -3.51795
augment 13.37841 14.21509 16.05903 -0.38589 0.08182 0.87069
Kinetic 837.57296 842.81474 875.83872 -11.50397 1.65186 4.19594
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.3130480 -2.8883568 -3.4156752 0.0078824 -0.0340986 -0.0647424
in kB -0.4423409 -0.3856383 -0.4560431 0.0010524 -0.0045527 -0.0086441
external PRESSURE = -0.4280074 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.436E+02 -.608E+02 -.112E+03 0.435E+02 0.615E+02 0.113E+03 0.146E+00 -.674E+00 -.120E+01 0.135E-02 -.121E-02 0.508E-03
0.493E+02 0.115E+03 0.117E+02 -.492E+02 -.118E+03 -.103E+02 -.170E+00 0.281E+01 -.137E+01 0.126E-02 0.176E-02 0.154E-02
-.304E+02 -.787E+02 -.284E+02 0.310E+02 0.803E+02 0.287E+02 -.574E+00 -.152E+01 -.290E+00 0.323E-04 -.297E-03 0.883E-03
0.152E+03 0.113E+03 -.846E+02 -.158E+03 -.116E+03 0.865E+02 0.610E+01 0.213E+01 -.196E+01 0.787E-04 -.148E-02 0.770E-04
-.177E+03 -.106E+03 0.341E+02 0.182E+03 0.110E+03 -.350E+02 -.507E+01 -.455E+01 0.832E+00 0.136E-02 -.655E-04 -.973E-04
0.127E+03 -.164E+03 -.229E+02 -.131E+03 0.169E+03 0.246E+02 0.401E+01 -.535E+01 -.176E+01 -.156E-02 0.247E-02 0.645E-03
0.351E+02 0.243E+02 0.388E+02 -.385E+02 -.263E+02 -.429E+02 0.345E+01 0.203E+01 0.417E+01 0.161E-04 0.114E-03 0.142E-03
0.520E+01 -.521E+02 0.265E+02 -.580E+01 0.567E+02 -.295E+02 0.604E+00 -.459E+01 0.290E+01 0.153E-04 -.210E-03 0.305E-03
-.300E+02 -.917E+01 -.469E+02 0.332E+02 0.950E+01 0.515E+02 -.316E+01 -.320E+00 -.464E+01 -.300E-03 -.774E-05 -.248E-03
0.128E+02 0.733E+02 -.360E+02 -.124E+02 -.785E+02 0.382E+02 -.329E+00 0.520E+01 -.228E+01 -.103E-03 0.303E-03 -.265E-03
0.412E+02 -.198E+02 -.629E+02 -.430E+02 0.233E+02 0.668E+02 0.185E+01 -.344E+01 -.395E+01 0.433E-04 -.433E-03 -.220E-03
0.639E+02 0.244E+02 0.374E+02 -.676E+02 -.245E+02 -.416E+02 0.369E+01 0.118E+00 0.422E+01 0.220E-03 -.357E-03 0.494E-03
-.799E+02 0.171E+02 0.288E+01 0.850E+02 -.196E+02 -.274E+01 -.508E+01 0.249E+01 -.139E+00 0.594E-03 -.228E-03 -.122E-03
-.203E+02 -.436E+02 0.625E+02 0.198E+02 0.464E+02 -.673E+02 0.477E+00 -.276E+01 0.487E+01 0.471E-03 0.643E-04 -.332E-03
-.270E+02 -.570E+02 -.443E+02 0.269E+02 0.607E+02 0.485E+02 0.213E+00 -.368E+01 -.418E+01 0.961E-04 0.205E-03 0.485E-03
0.791E+02 -.540E+01 0.243E+01 -.845E+02 0.394E+01 -.267E+01 0.541E+01 0.144E+01 0.260E+00 -.125E-02 0.186E-03 0.179E-03
0.550E+01 -.448E+02 -.637E+02 -.434E+01 0.464E+02 0.688E+02 -.117E+01 -.166E+01 -.519E+01 -.167E-03 0.678E-03 0.991E-03
0.749E+01 -.703E+02 0.387E+02 -.667E+01 0.746E+02 -.421E+02 -.813E+00 -.435E+01 0.348E+01 -.165E-03 0.979E-03 -.302E-03
-.999E+02 0.194E+03 -.446E+02 0.127E+03 -.216E+03 0.388E+02 -.271E+02 0.218E+02 0.586E+01 -.878E-03 -.293E-03 0.475E-02
-.127E+03 0.123E+03 0.915E+02 0.128E+03 -.154E+03 -.106E+03 -.850E+00 0.316E+02 0.144E+02 -.373E-02 -.207E-02 0.835E-02
0.742E+02 -.259E+02 0.158E+03 -.752E+02 0.105E+02 -.186E+03 0.101E+01 0.154E+02 0.282E+02 0.108E-01 -.173E-02 -.657E-02
-----------------------------------------------------------------------------------------------
0.174E+02 -.522E+02 -.423E+02 -.142E-13 -.426E-13 0.284E-13 -.174E+02 0.522E+02 0.423E+02 0.822E-02 -.162E-02 0.112E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.38321 9.66179 10.66748 -0.047160 0.005957 0.044683
23.59525 9.90230 9.27369 -0.071333 -0.068143 -0.025147
24.16536 11.01987 9.64507 -0.013712 -0.005524 -0.012208
4.64728 7.74959 11.48546 0.015966 -0.018469 -0.016652
8.77312 10.48657 9.67294 -0.005403 0.009414 0.000442
4.37062 11.51356 10.22783 -0.008597 0.003915 -0.025073
22.94573 9.53505 8.48058 0.049411 0.019375 0.028621
24.04832 11.94841 9.06611 0.006673 0.042879 -0.000550
24.78323 11.09007 10.54609 0.027141 0.010716 0.014869
4.71257 6.74524 11.92621 0.026237 -0.016867 -0.012514
4.28825 8.44421 12.26346 -0.027446 0.013692 -0.002393
3.92151 7.72990 10.65607 0.005291 0.029613 0.013663
9.75946 9.99964 9.70085 -0.038174 -0.031471 0.004026
8.67440 11.02822 8.71866 -0.047391 -0.018703 -0.002332
8.71702 11.21164 10.50264 0.027409 0.022144 -0.019769
3.30749 11.22624 10.17948 0.048486 -0.021650 0.018677
4.60959 11.83129 11.25747 -0.016124 -0.006390 -0.032294
4.53263 12.36397 9.54766 0.008852 0.010471 0.005275
5.94823 8.10696 11.01234 0.012378 -0.044422 -0.007483
7.76352 9.47858 9.78450 0.042378 0.018355 0.026726
5.17866 10.41297 9.80640 0.005118 0.045109 -0.000571
-----------------------------------------------------------------------------------
total drift: 0.006738 -0.005272 -0.018969
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.2944466197 eV
energy without entropy= -112.3002445250 energy(sigma->0) = -112.29637925
d Force = 0.8247945E-03[ 0.878E-04, 0.156E-02] d Energy = 0.8254646E-03-0.670E-06
d Force = 0.2110089E+00[ 0.215E+00, 0.207E+00] d Ewald = 0.2110111E+00-0.211E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 1) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.4663020E-03 (-0.7008307E-02)
number of electron 54.0000032 magnetization 1.9999994
augmentation part 2.4471847 magnetization 0.0642805
free energy = -0.112294905753E+03 energy without entropy= -0.112300703659E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 2) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.1366646E-03 (-0.1653787E-03)
number of electron 54.0000032 magnetization 1.9999994
augmentation part 2.4470225 magnetization 0.0643194
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8418
0.8418
free energy = -0.112295042418E+03 energy without entropy= -0.112300840323E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 3) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.3325461E-05 (-0.4656666E-05)
number of electron 54.0000032 magnetization 1.9999994
augmentation part 2.4470225 magnetization 0.0643194
free energy = -0.112295045743E+03 energy without entropy= -0.112300843649E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.0491 2 -59.0206 3 -58.9039 4 -59.6383 5 -59.6557
6 -59.7619 7 -42.8227 8 -42.3572 9 -42.3389 10 -41.9108
11 -41.9819 12 -41.8648 13 -41.8850 14 -41.8751 15 -41.9833
16 -41.9875 17 -42.0576 18 -41.9655 19 -80.4815 20 -80.5058
21 -80.5759
E-fermi : -4.4182 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 -25.6192 1.00000
2 -25.0343 1.00000
3 -24.9727 1.00000
4 -18.9758 1.00000
5 -17.3121 1.00000
6 -16.8064 1.00000
7 -16.5791 1.00000
8 -14.1410 1.00000
9 -13.2304 1.00000
10 -11.9714 1.00000
11 -11.7362 1.00000
12 -11.2773 1.00000
13 -11.1528 1.00000
14 -10.9080 1.00000
15 -10.8203 1.00000
16 -10.6848 1.00000
17 -10.6426 1.00000
18 -10.4778 1.00000
19 -10.4060 1.00000
20 -8.3780 1.00000
21 -7.6814 1.00000
22 -7.4407 1.00000
23 -7.1688 1.00000
24 -7.0380 1.00000
25 -6.9916 1.00000
26 -6.4437 1.00000
27 -5.4449 1.00000
28 -4.5866 1.00000
29 -1.1023 -0.00000
30 -0.5505 -0.00000
31 -0.3597 -0.00000
32 -0.3108 -0.00000
33 -0.0998 -0.00000
34 -0.0006 -0.00000
35 0.0887 -0.00000
36 0.1679 -0.00000
37 0.2073 -0.00000
38 0.2405 -0.00000
39 0.2824 -0.00000
40 0.3313 -0.00000
41 0.3575 -0.00000
42 0.3857 -0.00000
43 0.4049 -0.00000
44 0.4706 -0.00000
45 0.4918 -0.00000
46 0.5101 -0.00000
47 0.5648 -0.00000
48 0.5712 -0.00000
49 0.6116 -0.00000
50 0.6348 -0.00000
51 0.6734 -0.00000
52 0.6816 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5067 1.00000
2 -24.9236 1.00000
3 -24.8643 1.00000
4 -18.5780 1.00000
5 -17.2777 1.00000
6 -16.7773 1.00000
7 -16.5522 1.00000
8 -13.6632 1.00000
9 -13.1054 1.00000
10 -11.9000 1.00000
11 -11.6642 1.00000
12 -11.0440 1.00000
13 -10.9600 1.00000
14 -10.8797 1.00000
15 -10.7876 1.00000
16 -10.6604 1.00000
17 -10.6188 1.00000
18 -10.3799 1.00000
19 -10.1614 1.00000
20 -8.0865 1.00000
21 -7.6106 1.00000
22 -7.2937 1.00000
23 -7.0959 1.00000
24 -6.8692 1.00000
25 -6.8361 1.00000
26 -6.3919 1.00000
27 -2.9289 -0.00000
28 -2.8850 -0.00000
29 -0.8182 -0.00000
30 -0.4783 -0.00000
31 -0.2490 -0.00000
32 -0.1912 -0.00000
33 -0.0537 -0.00000
34 0.1043 -0.00000
35 0.1662 -0.00000
36 0.1864 -0.00000
37 0.2889 -0.00000
38 0.2942 -0.00000
39 0.3312 -0.00000
40 0.3790 -0.00000
41 0.4150 -0.00000
42 0.4446 -0.00000
43 0.4856 -0.00000
44 0.5273 -0.00000
45 0.5397 -0.00000
46 0.5856 -0.00000
47 0.5935 -0.00000
48 0.6183 -0.00000
49 0.6420 -0.00000
50 0.6713 -0.00000
51 0.7017 -0.00000
52 0.7208 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.691 27.480 0.001 0.001 0.002 0.001 0.001 0.003
27.480 38.355 0.001 0.001 0.002 0.002 0.002 0.004
0.001 0.001 4.368 0.003 0.000 8.148 0.005 0.001
0.001 0.001 0.003 4.370 0.000 0.005 8.152 0.001
0.002 0.002 0.000 0.000 4.366 0.001 0.001 8.145
0.001 0.002 8.148 0.005 0.001 15.212 0.010 0.001
0.001 0.002 0.005 8.152 0.001 0.010 15.219 0.002
0.003 0.004 0.001 0.001 8.145 0.001 0.002 15.206
pseudopotential strength for first ion, spin component: 2
19.621 27.383 -0.012 -0.019 -0.003 -0.023 -0.036 -0.005
27.383 38.220 -0.017 -0.027 -0.004 -0.032 -0.050 -0.007
-0.012 -0.017 4.339 -0.005 -0.002 8.095 -0.009 -0.003
-0.019 -0.027 -0.005 4.334 -0.002 -0.009 8.087 -0.003
-0.003 -0.004 -0.002 -0.002 4.342 -0.003 -0.003 8.101
-0.023 -0.032 8.095 -0.009 -0.003 15.113 -0.017 -0.006
-0.036 -0.050 -0.009 8.087 -0.003 -0.017 15.098 -0.006
-0.005 -0.007 -0.003 -0.003 8.101 -0.006 -0.006 15.123
total augmentation occupancy for first ion, spin component: 1
10.197 -5.319 -1.715 -2.396 -0.392 0.622 0.857 0.138
-5.319 3.096 1.162 1.619 0.253 -0.371 -0.508 -0.077
-1.715 1.162 4.902 -1.096 -0.397 -1.548 0.442 0.172
-2.396 1.619 -1.096 3.444 -0.440 0.443 -0.972 0.171
-0.392 0.253 -0.397 -0.440 5.503 0.171 0.170 -1.785
0.622 -0.371 -1.548 0.443 0.171 0.520 -0.160 -0.065
0.857 -0.508 0.442 -0.972 0.170 -0.160 0.309 -0.061
0.138 -0.077 0.172 0.171 -1.785 -0.065 -0.061 0.605
total augmentation occupancy for first ion, spin component: 2
0.601 -0.397 -0.010 -0.031 -0.008 -0.015 -0.017 -0.003
-0.397 0.360 0.168 0.267 0.054 -0.008 -0.016 -0.003
-0.010 0.168 0.289 0.266 0.051 -0.055 -0.010 0.000
-0.031 0.267 0.266 0.512 0.075 -0.011 -0.060 -0.001
-0.008 0.054 0.051 0.075 0.132 -0.001 -0.002 -0.050
-0.015 -0.008 -0.055 -0.011 -0.001 0.016 -0.004 -0.002
-0.017 -0.016 -0.010 -0.060 -0.002 -0.004 0.011 -0.002
-0.003 -0.003 0.000 -0.001 -0.050 -0.002 -0.002 0.019
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1586.36472 1390.48137 267.96481 164.60893 -374.46314 -293.87159
Hartree 2088.55166 1938.20797 1127.80374 84.93246 -309.75609 -242.00450
E(xc) -214.33968 -214.25043 -215.07257 0.37022 0.06029 0.11798
Local -4229.41665 -3885.11221 -1981.10065 -239.06844 683.70956 534.16170
n-local -86.39637 -90.20634 -95.81558 1.03827 -1.34191 -3.51475
augment 13.37907 14.21225 16.05407 -0.38451 0.08329 0.87093
Kinetic 837.63022 842.75139 875.80954 -11.46618 1.67212 4.21308
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2828908 -2.9718623 -3.4124861 0.0307461 -0.0358638 -0.0271532
in kB -0.4383144 -0.3967875 -0.4556173 0.0041051 -0.0047884 -0.0036254
external PRESSURE = -0.4302398 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.434E+02 -.608E+02 -.112E+03 0.432E+02 0.615E+02 0.114E+03 0.154E+00 -.687E+00 -.120E+01 -.422E-02 -.126E-02 0.170E-02
0.492E+02 0.115E+03 0.115E+02 -.491E+02 -.118E+03 -.102E+02 -.147E+00 0.283E+01 -.134E+01 0.526E-02 0.266E-02 0.708E-02
-.304E+02 -.786E+02 -.284E+02 0.309E+02 0.801E+02 0.287E+02 -.579E+00 -.153E+01 -.295E+00 -.257E-02 -.634E-02 -.121E-02
0.152E+03 0.113E+03 -.846E+02 -.158E+03 -.116E+03 0.865E+02 0.611E+01 0.213E+01 -.195E+01 -.399E-02 0.838E-02 0.234E-02
-.177E+03 -.106E+03 0.343E+02 0.182E+03 0.110E+03 -.351E+02 -.506E+01 -.455E+01 0.841E+00 0.242E-02 0.321E-03 0.268E-02
0.127E+03 -.163E+03 -.229E+02 -.131E+03 0.169E+03 0.246E+02 0.402E+01 -.534E+01 -.175E+01 -.396E-02 -.304E-02 0.688E-02
0.351E+02 0.243E+02 0.388E+02 -.386E+02 -.263E+02 -.430E+02 0.346E+01 0.203E+01 0.419E+01 -.729E-03 -.654E-03 -.615E-03
0.519E+01 -.521E+02 0.265E+02 -.579E+01 0.567E+02 -.294E+02 0.603E+00 -.459E+01 0.290E+01 -.149E-03 0.235E-03 -.355E-03
-.300E+02 -.918E+01 -.469E+02 0.332E+02 0.951E+01 0.515E+02 -.317E+01 -.322E+00 -.464E+01 0.280E-03 -.305E-03 0.556E-03
0.127E+02 0.733E+02 -.359E+02 -.124E+02 -.785E+02 0.382E+02 -.333E+00 0.520E+01 -.228E+01 -.818E-03 0.283E-03 0.928E-03
0.412E+02 -.198E+02 -.628E+02 -.431E+02 0.233E+02 0.668E+02 0.185E+01 -.344E+01 -.395E+01 -.154E-03 0.182E-02 -.740E-03
0.639E+02 0.244E+02 0.375E+02 -.676E+02 -.245E+02 -.417E+02 0.370E+01 0.115E+00 0.423E+01 -.194E-02 0.145E-02 -.772E-03
-.800E+02 0.171E+02 0.293E+01 0.850E+02 -.196E+02 -.279E+01 -.507E+01 0.250E+01 -.136E+00 0.952E-03 0.685E-03 0.187E-03
-.203E+02 -.436E+02 0.625E+02 0.197E+02 0.463E+02 -.674E+02 0.482E+00 -.275E+01 0.487E+01 0.201E-02 0.414E-03 0.272E-03
-.271E+02 -.570E+02 -.443E+02 0.269E+02 0.607E+02 0.484E+02 0.206E+00 -.368E+01 -.417E+01 -.354E-03 -.117E-02 0.472E-03
0.791E+02 -.534E+01 0.239E+01 -.845E+02 0.387E+01 -.263E+01 0.542E+01 0.144E+01 0.256E+00 -.550E-03 -.363E-03 0.138E-02
0.552E+01 -.447E+02 -.637E+02 -.436E+01 0.464E+02 0.688E+02 -.117E+01 -.165E+01 -.519E+01 -.141E-02 -.101E-02 0.159E-03
0.754E+01 -.703E+02 0.386E+02 -.672E+01 0.746E+02 -.421E+02 -.808E+00 -.435E+01 0.348E+01 -.555E-03 -.162E-02 0.141E-02
-.100E+03 0.194E+03 -.446E+02 0.127E+03 -.216E+03 0.388E+02 -.272E+02 0.218E+02 0.587E+01 -.433E-02 0.142E-01 -.186E-01
-.127E+03 0.123E+03 0.911E+02 0.128E+03 -.154E+03 -.105E+03 -.842E+00 0.317E+02 0.144E+02 -.118E-01 -.361E-02 -.343E-01
0.741E+02 -.260E+02 0.158E+03 -.750E+02 0.107E+02 -.186E+03 0.948E+00 0.154E+02 0.283E+02 -.444E-01 -.282E-01 0.443E-01
-----------------------------------------------------------------------------------------------
0.175E+02 -.522E+02 -.424E+02 -.426E-13 0.355E-13 -.142E-12 -.174E+02 0.522E+02 0.424E+02 -.710E-01 -.171E-01 0.137E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.38230 9.66228 10.66877 -0.032803 -0.003980 0.027614
23.59476 9.90158 9.27324 -0.013059 -0.000687 0.031401
24.16527 11.01980 9.64502 -0.034953 -0.045227 -0.027427
4.64734 7.74893 11.48558 0.026920 -0.016685 -0.004891
8.77255 10.48660 9.67313 -0.000374 0.013713 -0.001602
4.37079 11.51419 10.22716 0.007943 0.005347 -0.019321
22.94626 9.53543 8.48115 0.015371 -0.001278 -0.012704
24.04842 11.94855 9.06631 0.005159 0.039813 -0.001828
24.78312 11.09023 10.54589 0.028403 0.007693 0.017805
4.71309 6.74432 11.92545 0.022630 -0.016986 -0.009545
4.28770 8.44338 12.26359 -0.025151 0.009419 -0.001777
3.92260 7.72991 10.65619 -0.008967 0.026737 -0.000370
9.75838 9.99887 9.70040 -0.030424 -0.027330 0.003673
8.67287 11.02717 8.71830 -0.044627 -0.016484 -0.000331
8.71776 11.21252 10.50235 0.026945 0.019715 -0.022496
3.30818 11.22594 10.17952 0.040292 -0.023927 0.014785
4.60981 11.83136 11.25735 -0.016150 -0.008101 -0.042119
4.53205 12.36556 9.54740 0.008225 -0.000773 0.011234
5.94840 8.10659 11.01308 0.015688 -0.027620 -0.010169
7.76366 9.47875 9.78630 0.015266 0.010864 0.037907
5.18013 10.41411 9.80480 -0.006333 0.055777 0.010162
-----------------------------------------------------------------------------------
total drift: 0.001153 -0.004483 -0.020949
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.2950457435 eV
energy without entropy= -112.3008436488 energy(sigma->0) = -112.29697838
d Force = 0.5837919E-03[ 0.449E-03, 0.718E-03] d Energy = 0.5991238E-03-0.153E-04
d Force = 0.3135655E+00[ 0.315E+00, 0.312E+00] d Ewald = 0.3135655E+00-0.619E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000599 1 .order -0.000584 -0.000718 -0.000449
(g-gl).g = 0.217E-02 g.g = 0.217E-02 gl.gl = 0.357E-02
g(Force) = 0.217E-02 g(Stress)= 0.000E+00 ortho = 0.154E-03
gamma = 0.60907
trial = 0.31739
opt step = 0.84731 (harmonic = 0.84731) maximal distance =0.00481068
next E = -112.295405 (d E = -0.00096)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 59( 1) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.4483106E-04 (-0.1938868E-01)
number of electron 54.0000039 magnetization 1.9999994
augmentation part 2.4467302 magnetization 0.0643870
free energy = -0.112295087249E+03 energy without entropy= -0.112300885154E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 59( 2) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.3302024E-03 (-0.4367201E-03)
number of electron 54.0000039 magnetization 1.9999994
augmentation part 2.4464802 magnetization 0.0644411
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8767
0.8767
free energy = -0.112295417451E+03 energy without entropy= -0.112301215357E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 59( 3) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) : 0.7113292E-05 (-0.1406301E-04)
number of electron 54.0000039 magnetization 1.9999994
augmentation part 2.4465696 magnetization 0.0644343
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2557
0.9066 1.6048
free energy = -0.112295410338E+03 energy without entropy= -0.112301208244E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 59( 4) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) : 0.3567850E-05 (-0.4686210E-05)
number of electron 54.0000039 magnetization 1.9999994
augmentation part 2.4465696 magnetization 0.0644343
free energy = -0.112295406770E+03 energy without entropy= -0.112301204676E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.0518 2 -59.0217 3 -58.9064 4 -59.6356 5 -59.6508
6 -59.7670 7 -42.8452 8 -42.3564 9 -42.3398 10 -41.9114
11 -41.9829 12 -41.8748 13 -41.8815 14 -41.8690 15 -41.9779
16 -41.9957 17 -42.0570 18 -41.9639 19 -80.4806 20 -80.5038
21 -80.5754
E-fermi : -4.4245 XC(G=0): -0.2794 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.6161 1.00000
2 -25.0304 1.00000
3 -24.9723 1.00000
4 -18.9698 1.00000
5 -17.3100 1.00000
6 -16.8063 1.00000
7 -16.5755 1.00000
8 -14.1549 1.00000
9 -13.2290 1.00000
10 -11.9674 1.00000
11 -11.7358 1.00000
12 -11.2769 1.00000
13 -11.1513 1.00000
14 -10.9070 1.00000
15 -10.8195 1.00000
16 -10.6822 1.00000
17 -10.6453 1.00000
18 -10.4782 1.00000
19 -10.4034 1.00000
20 -8.3792 1.00000
21 -7.6819 1.00000
22 -7.4421 1.00000
23 -7.1641 1.00000
24 -7.0332 1.00000
25 -6.9908 1.00000
26 -6.4422 1.00000
27 -5.4509 1.00000
28 -4.5929 1.00000
29 -1.1110 -0.00000
30 -0.5513 -0.00000
31 -0.3584 -0.00000
32 -0.3089 -0.00000
33 -0.0968 -0.00000
34 0.0004 -0.00000
35 0.0976 -0.00000
36 0.1629 -0.00000
37 0.2206 -0.00000
38 0.2413 -0.00000
39 0.2821 -0.00000
40 0.3263 -0.00000
41 0.3560 -0.00000
42 0.3823 -0.00000
43 0.4025 -0.00000
44 0.4771 -0.00000
45 0.4921 -0.00000
46 0.5105 -0.00000
47 0.5596 -0.00000
48 0.5656 -0.00000
49 0.6180 -0.00000
50 0.6301 -0.00000
51 0.6689 -0.00000
52 0.6816 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5035 1.00000
2 -24.9197 1.00000
3 -24.8636 1.00000
4 -18.5717 1.00000
5 -17.2757 1.00000
6 -16.7772 1.00000
7 -16.5486 1.00000
8 -13.6771 1.00000
9 -13.1038 1.00000
10 -11.8959 1.00000
11 -11.6637 1.00000
12 -11.0427 1.00000
13 -10.9603 1.00000
14 -10.8786 1.00000
15 -10.7869 1.00000
16 -10.6582 1.00000
17 -10.6211 1.00000
18 -10.3770 1.00000
19 -10.1626 1.00000
20 -8.0876 1.00000
21 -7.6109 1.00000
22 -7.2946 1.00000
23 -7.0910 1.00000
24 -6.8684 1.00000
25 -6.8310 1.00000
26 -6.3902 1.00000
27 -2.9314 -0.00000
28 -2.8921 -0.00000
29 -0.8263 -0.00000
30 -0.4780 -0.00000
31 -0.2366 -0.00000
32 -0.1830 -0.00000
33 -0.0497 -0.00000
34 0.1089 -0.00000
35 0.1669 -0.00000
36 0.1911 -0.00000
37 0.2824 -0.00000
38 0.2950 -0.00000
39 0.3353 -0.00000
40 0.3917 -0.00000
41 0.4300 -0.00000
42 0.4545 -0.00000
43 0.4883 -0.00000
44 0.5272 -0.00000
45 0.5384 -0.00000
46 0.5829 -0.00000
47 0.5955 -0.00000
48 0.6148 -0.00000
49 0.6474 -0.00000
50 0.6708 -0.00000
51 0.6940 -0.00000
52 0.7254 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.691 27.480 0.001 0.001 0.001 0.001 0.002 0.003
27.480 38.355 0.001 0.001 0.002 0.002 0.002 0.004
0.001 0.001 4.368 0.003 0.000 8.148 0.005 0.001
0.001 0.001 0.003 4.370 0.000 0.005 8.152 0.001
0.001 0.002 0.000 0.000 4.366 0.001 0.001 8.145
0.001 0.002 8.148 0.005 0.001 15.212 0.010 0.001
0.002 0.002 0.005 8.152 0.001 0.010 15.219 0.002
0.003 0.004 0.001 0.001 8.145 0.001 0.002 15.206
pseudopotential strength for first ion, spin component: 2
19.621 27.383 -0.012 -0.019 -0.003 -0.023 -0.036 -0.005
27.383 38.220 -0.017 -0.027 -0.004 -0.032 -0.050 -0.007
-0.012 -0.017 4.339 -0.005 -0.002 8.095 -0.009 -0.003
-0.019 -0.027 -0.005 4.334 -0.002 -0.009 8.086 -0.003
-0.003 -0.004 -0.002 -0.002 4.342 -0.003 -0.003 8.101
-0.023 -0.032 8.095 -0.009 -0.003 15.113 -0.017 -0.006
-0.036 -0.050 -0.009 8.086 -0.003 -0.017 15.097 -0.005
-0.005 -0.007 -0.003 -0.003 8.101 -0.006 -0.005 15.123
total augmentation occupancy for first ion, spin component: 1
10.173 -5.304 -1.708 -2.397 -0.388 0.619 0.858 0.137
-5.304 3.088 1.157 1.619 0.250 -0.369 -0.508 -0.076
-1.708 1.157 4.897 -1.097 -0.399 -1.546 0.443 0.172
-2.397 1.619 -1.097 3.442 -0.430 0.443 -0.971 0.166
-0.388 0.250 -0.399 -0.430 5.483 0.172 0.166 -1.777
0.619 -0.369 -1.546 0.443 0.172 0.520 -0.160 -0.066
0.858 -0.508 0.443 -0.971 0.166 -0.160 0.309 -0.060
0.137 -0.076 0.172 0.166 -1.777 -0.066 -0.060 0.602
total augmentation occupancy for first ion, spin component: 2
0.600 -0.397 -0.010 -0.032 -0.008 -0.015 -0.017 -0.003
-0.397 0.360 0.168 0.267 0.053 -0.008 -0.016 -0.003
-0.010 0.168 0.289 0.266 0.050 -0.055 -0.010 0.000
-0.032 0.267 0.266 0.513 0.074 -0.011 -0.060 -0.001
-0.008 0.053 0.050 0.074 0.132 -0.001 -0.002 -0.049
-0.015 -0.008 -0.055 -0.011 -0.001 0.016 -0.004 -0.002
-0.017 -0.016 -0.010 -0.060 -0.002 -0.004 0.011 -0.002
-0.003 -0.003 0.000 -0.001 -0.049 -0.002 -0.002 0.019
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1585.64428 1390.29817 268.33978 164.64387 -375.19448 -293.13753
Hartree 2088.15776 1938.09930 1127.81987 85.01972 -310.21060 -241.60965
E(xc) -214.33578 -214.24584 -215.06830 0.36993 0.05924 0.11658
Local -4228.30189 -3884.87103 -1981.43055 -239.20803 684.85642 533.07596
n-local -86.43407 -90.19527 -95.80929 1.02387 -1.34463 -3.50948
augment 13.38124 14.20771 16.04649 -0.38218 0.08537 0.87186
Kinetic 837.72937 842.64515 875.76701 -11.40545 1.69741 4.24371
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2149372 -3.1176788 -3.3908386 0.0617389 -0.0512557 0.0514484
in kB -0.4292416 -0.4162562 -0.4527271 0.0082431 -0.0068434 0.0068691
external PRESSURE = -0.4327416 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.430E+02 -.608E+02 -.113E+03 0.428E+02 0.615E+02 0.114E+03 0.192E+00 -.709E+00 -.120E+01 -.535E-02 0.551E-03 0.221E-02
0.490E+02 0.115E+03 0.113E+02 -.488E+02 -.118E+03 -.989E+01 -.108E+00 0.287E+01 -.130E+01 0.363E-03 0.445E-03 0.561E-03
-.303E+02 -.784E+02 -.283E+02 0.308E+02 0.798E+02 0.286E+02 -.589E+00 -.155E+01 -.304E+00 -.101E-03 0.531E-03 -.261E-03
0.152E+03 0.113E+03 -.845E+02 -.158E+03 -.116E+03 0.865E+02 0.611E+01 0.215E+01 -.194E+01 -.840E-03 0.134E-02 -.740E-03
-.177E+03 -.106E+03 0.344E+02 0.182E+03 0.111E+03 -.353E+02 -.506E+01 -.455E+01 0.855E+00 0.237E-02 0.344E-02 0.194E-02
0.127E+03 -.163E+03 -.228E+02 -.131E+03 0.169E+03 0.245E+02 0.403E+01 -.532E+01 -.174E+01 -.168E-02 -.168E-02 0.869E-03
0.352E+02 0.243E+02 0.389E+02 -.387E+02 -.264E+02 -.432E+02 0.349E+01 0.204E+01 0.422E+01 -.392E-03 -.222E-03 -.428E-03
0.518E+01 -.521E+02 0.265E+02 -.577E+01 0.567E+02 -.294E+02 0.600E+00 -.459E+01 0.290E+01 0.955E-04 0.242E-03 0.297E-04
-.300E+02 -.919E+01 -.469E+02 0.332E+02 0.952E+01 0.515E+02 -.317E+01 -.326E+00 -.464E+01 0.201E-03 0.292E-03 0.166E-03
0.127E+02 0.733E+02 -.358E+02 -.124E+02 -.786E+02 0.381E+02 -.339E+00 0.521E+01 -.227E+01 -.317E-03 0.931E-03 -.339E-03
0.412E+02 -.198E+02 -.628E+02 -.431E+02 0.233E+02 0.667E+02 0.186E+01 -.344E+01 -.395E+01 0.242E-04 0.161E-03 -.961E-03
0.639E+02 0.244E+02 0.376E+02 -.676E+02 -.244E+02 -.419E+02 0.370E+01 0.109E+00 0.425E+01 -.192E-03 0.397E-03 0.306E-03
-.800E+02 0.172E+02 0.302E+01 0.850E+02 -.197E+02 -.288E+01 -.507E+01 0.251E+01 -.130E+00 0.456E-03 0.409E-03 0.146E-03
-.202E+02 -.435E+02 0.626E+02 0.197E+02 0.462E+02 -.675E+02 0.491E+00 -.274E+01 0.487E+01 0.852E-03 0.440E-03 0.200E-03
-.272E+02 -.571E+02 -.442E+02 0.270E+02 0.608E+02 0.483E+02 0.195E+00 -.369E+01 -.416E+01 -.649E-03 -.287E-03 0.668E-03
0.791E+02 -.523E+01 0.233E+01 -.845E+02 0.375E+01 -.257E+01 0.542E+01 0.145E+01 0.249E+00 -.806E-03 -.218E-03 0.456E-03
0.554E+01 -.446E+02 -.636E+02 -.439E+01 0.463E+02 0.688E+02 -.117E+01 -.164E+01 -.518E+01 -.733E-03 -.753E-04 0.443E-03
0.761E+01 -.702E+02 0.385E+02 -.680E+01 0.746E+02 -.420E+02 -.800E+00 -.435E+01 0.346E+01 -.254E-03 -.508E-03 0.237E-03
-.100E+03 0.194E+03 -.447E+02 0.127E+03 -.216E+03 0.388E+02 -.272E+02 0.218E+02 0.586E+01 -.765E-02 -.252E-02 -.103E-02
-.127E+03 0.123E+03 0.903E+02 0.128E+03 -.154E+03 -.104E+03 -.834E+00 0.317E+02 0.143E+02 -.444E-02 0.308E-02 -.345E-02
0.738E+02 -.262E+02 0.158E+03 -.746E+02 0.111E+02 -.187E+03 0.811E+00 0.152E+02 0.284E+02 -.117E-01 -.575E-02 0.730E-02
-----------------------------------------------------------------------------------------------
0.175E+02 -.522E+02 -.426E+02 -.568E-13 -.171E-12 0.284E-13 -.175E+02 0.522E+02 0.426E+02 -.308E-01 0.101E-02 0.833E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.38078 9.66311 10.67094 -0.000902 -0.024851 0.001687
23.59393 9.90038 9.27249 0.085577 0.111862 0.127493
24.16513 11.01969 9.64495 -0.072226 -0.114100 -0.054543
4.64744 7.74784 11.48579 0.045270 -0.009819 0.017338
8.77161 10.48664 9.67345 0.008610 0.021078 -0.003514
4.37106 11.51524 10.22604 0.037003 0.008948 -0.011305
22.94714 9.53608 8.48211 -0.044411 -0.037288 -0.085111
24.04860 11.94877 9.06664 0.002202 0.035314 -0.004479
24.78292 11.09050 10.54557 0.030804 0.002819 0.023351
4.71396 6.74278 11.92418 0.016387 -0.019019 -0.003395
4.28679 8.44199 12.26380 -0.021798 0.003640 0.000078
3.92443 7.72993 10.65640 -0.035679 0.022385 -0.026622
9.75657 9.99758 9.69965 -0.017517 -0.020030 0.003323
8.67031 11.02543 8.71768 -0.040957 -0.012702 0.002705
8.71899 11.21400 10.50187 0.026022 0.014954 -0.027700
3.30933 11.22542 10.17957 0.027962 -0.027301 0.008529
4.61018 11.83147 11.25716 -0.016973 -0.011611 -0.061045
4.53109 12.36821 9.54696 0.006214 -0.021554 0.023466
5.94868 8.10596 11.01432 0.021309 0.001693 -0.017077
7.76390 9.47905 9.78931 -0.028200 0.002373 0.058591
5.18259 10.41600 9.80214 -0.028697 0.073209 0.028228
-----------------------------------------------------------------------------------
total drift: -0.004351 -0.007431 -0.023750
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.2954067703 eV
energy without entropy= -112.3012046757 energy(sigma->0) = -112.29733941
d Force = 0.3583933E-03[-0.333E-04, 0.750E-03] d Energy = 0.3610268E-03-0.263E-05
d Force = 0.5286071E+00[ 0.532E+00, 0.525E+00] d Ewald = 0.5286075E+00-0.387E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 60( 1) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.3060117E-03 (-0.2105883E-02)
number of electron 54.0000039 magnetization 1.9999994
augmentation part 2.4465488 magnetization 0.0644473
free energy = -0.112295716350E+03 energy without entropy= -0.112301514255E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 60( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.4774764E-04 (-0.4775781E-04)
number of electron 54.0000039 magnetization 1.9999995
augmentation part 2.4465056 magnetization 0.0644606
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8608
0.8608
free energy = -0.112295764098E+03 energy without entropy= -0.112301562003E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 60( 3) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.7687396E-05 (-0.1478116E-05)
number of electron 54.0000039 magnetization 1.9999995
augmentation part 2.4465056 magnetization 0.0644606
free energy = -0.112295771785E+03 energy without entropy= -0.112301569690E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.0523 2 -59.0203 3 -58.9063 4 -59.6371 5 -59.6496
6 -59.7665 7 -42.8432 8 -42.3540 9 -42.3361 10 -41.9129
11 -41.9823 12 -41.8754 13 -41.8804 14 -41.8682 15 -41.9772
16 -41.9965 17 -42.0575 18 -41.9652 19 -80.4826 20 -80.4986
21 -80.5777
E-fermi : -4.4258 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 -25.6158 1.00000
2 -25.0297 1.00000
3 -24.9730 1.00000
4 -18.9727 1.00000
5 -17.3097 1.00000
6 -16.8064 1.00000
7 -16.5747 1.00000
8 -14.1524 1.00000
9 -13.2290 1.00000
10 -11.9674 1.00000
11 -11.7357 1.00000
12 -11.2776 1.00000
13 -11.1507 1.00000
14 -10.9073 1.00000
15 -10.8196 1.00000
16 -10.6817 1.00000
17 -10.6460 1.00000
18 -10.4765 1.00000
19 -10.4028 1.00000
20 -8.3795 1.00000
21 -7.6821 1.00000
22 -7.4423 1.00000
23 -7.1630 1.00000
24 -7.0355 1.00000
25 -6.9905 1.00000
26 -6.4417 1.00000
27 -5.4500 1.00000
28 -4.5941 1.00000
29 -1.1074 -0.00000
30 -0.5524 -0.00000
31 -0.3568 -0.00000
32 -0.3093 -0.00000
33 -0.0966 -0.00000
34 -0.0012 -0.00000
35 0.0911 -0.00000
36 0.1622 -0.00000
37 0.2215 -0.00000
38 0.2378 -0.00000
39 0.2826 -0.00000
40 0.3254 -0.00000
41 0.3572 -0.00000
42 0.3833 -0.00000
43 0.4019 -0.00000
44 0.4730 -0.00000
45 0.4914 -0.00000
46 0.5101 -0.00000
47 0.5568 -0.00000
48 0.5644 -0.00000
49 0.6202 -0.00000
50 0.6277 -0.00000
51 0.6672 -0.00000
52 0.6811 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5031 1.00000
2 -24.9187 1.00000
3 -24.8645 1.00000
4 -18.5744 1.00000
5 -17.2753 1.00000
6 -16.7773 1.00000
7 -16.5478 1.00000
8 -13.6751 1.00000
9 -13.1037 1.00000
10 -11.8959 1.00000
11 -11.6637 1.00000
12 -11.0422 1.00000
13 -10.9612 1.00000
14 -10.8790 1.00000
15 -10.7870 1.00000
16 -10.6578 1.00000
17 -10.6217 1.00000
18 -10.3762 1.00000
19 -10.1596 1.00000
20 -8.0879 1.00000
21 -7.6110 1.00000
22 -7.2947 1.00000
23 -7.0897 1.00000
24 -6.8683 1.00000
25 -6.8333 1.00000
26 -6.3897 1.00000
27 -2.9319 -0.00000
28 -2.8937 -0.00000
29 -0.8230 -0.00000
30 -0.4803 -0.00000
31 -0.2390 -0.00000
32 -0.1941 -0.00000
33 -0.0501 -0.00000
34 0.1072 -0.00000
35 0.1667 -0.00000
36 0.1871 -0.00000
37 0.2803 -0.00000
38 0.2933 -0.00000
39 0.3372 -0.00000
40 0.3875 -0.00000
41 0.4232 -0.00000
42 0.4519 -0.00000
43 0.4888 -0.00000
44 0.5259 -0.00000
45 0.5386 -0.00000
46 0.5836 -0.00000
47 0.5942 -0.00000
48 0.6163 -0.00000
49 0.6463 -0.00000
50 0.6713 -0.00000
51 0.6934 -0.00000
52 0.7232 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.691 27.480 0.001 0.001 0.001 0.002 0.002 0.003
27.480 38.355 0.001 0.002 0.002 0.002 0.002 0.003
0.001 0.001 4.368 0.003 0.000 8.148 0.005 0.001
0.001 0.002 0.003 4.370 0.000 0.005 8.152 0.001
0.001 0.002 0.000 0.000 4.366 0.001 0.001 8.145
0.002 0.002 8.148 0.005 0.001 15.212 0.010 0.001
0.002 0.002 0.005 8.152 0.001 0.010 15.218 0.002
0.003 0.003 0.001 0.001 8.145 0.001 0.002 15.206
pseudopotential strength for first ion, spin component: 2
19.621 27.383 -0.012 -0.019 -0.003 -0.023 -0.036 -0.005
27.383 38.221 -0.017 -0.027 -0.004 -0.032 -0.050 -0.007
-0.012 -0.017 4.339 -0.005 -0.002 8.095 -0.009 -0.003
-0.019 -0.027 -0.005 4.334 -0.002 -0.009 8.086 -0.003
-0.003 -0.004 -0.002 -0.002 4.342 -0.003 -0.003 8.101
-0.023 -0.032 8.095 -0.009 -0.003 15.113 -0.017 -0.006
-0.036 -0.050 -0.009 8.086 -0.003 -0.017 15.097 -0.005
-0.005 -0.007 -0.003 -0.003 8.101 -0.006 -0.005 15.123
total augmentation occupancy for first ion, spin component: 1
10.167 -5.301 -1.707 -2.396 -0.385 0.618 0.858 0.135
-5.301 3.086 1.157 1.619 0.248 -0.369 -0.508 -0.076
-1.707 1.157 4.897 -1.098 -0.399 -1.546 0.443 0.172
-2.396 1.619 -1.098 3.442 -0.428 0.444 -0.971 0.166
-0.385 0.248 -0.399 -0.428 5.477 0.172 0.165 -1.775
0.618 -0.369 -1.546 0.444 0.172 0.520 -0.160 -0.066
0.858 -0.508 0.443 -0.971 0.165 -0.160 0.309 -0.060
0.135 -0.076 0.172 0.166 -1.775 -0.066 -0.060 0.602
total augmentation occupancy for first ion, spin component: 2
0.600 -0.397 -0.010 -0.031 -0.008 -0.015 -0.017 -0.003
-0.397 0.360 0.168 0.267 0.053 -0.008 -0.016 -0.003
-0.010 0.168 0.289 0.266 0.050 -0.055 -0.010 0.000
-0.031 0.267 0.266 0.513 0.074 -0.011 -0.060 -0.001
-0.008 0.053 0.050 0.074 0.132 -0.000 -0.002 -0.049
-0.015 -0.008 -0.055 -0.011 -0.000 0.016 -0.004 -0.002
-0.017 -0.016 -0.010 -0.060 -0.002 -0.004 0.011 -0.002
-0.003 -0.003 0.000 -0.001 -0.049 -0.002 -0.002 0.019
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1585.40917 1390.53118 268.32748 164.64630 -375.42643 -293.03193
Hartree 2088.06190 1938.17303 1127.82050 85.01052 -310.38564 -241.48941
E(xc) -214.33696 -214.24609 -215.06931 0.36960 0.05883 0.11634
Local -4227.98978 -3885.14161 -1981.43402 -239.19045 685.26114 532.83839
n-local -86.44377 -90.19429 -95.80562 1.02231 -1.34949 -3.50873
augment 13.38101 14.20467 16.04342 -0.38151 0.08627 0.87262
Kinetic 837.77563 842.61819 875.76983 -11.38584 1.71777 4.25270
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1986532 -3.1107726 -3.4035732 0.0909139 -0.0375573 0.0499763
in kB -0.4270675 -0.4153341 -0.4544273 0.0121383 -0.0050145 0.0066726
external PRESSURE = -0.4322763 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.428E+02 -.608E+02 -.113E+03 0.426E+02 0.615E+02 0.114E+03 0.181E+00 -.708E+00 -.120E+01 -.292E-02 -.112E-02 0.515E-03
0.490E+02 0.115E+03 0.113E+02 -.488E+02 -.118E+03 -.990E+01 -.111E+00 0.286E+01 -.131E+01 -.240E-02 -.431E-02 -.245E-02
-.303E+02 -.785E+02 -.283E+02 0.308E+02 0.799E+02 0.286E+02 -.577E+00 -.153E+01 -.293E+00 0.219E-02 0.398E-02 0.936E-03
0.152E+03 0.113E+03 -.845E+02 -.158E+03 -.116E+03 0.865E+02 0.611E+01 0.215E+01 -.194E+01 -.385E-02 0.413E-02 0.269E-03
-.177E+03 -.106E+03 0.345E+02 0.182E+03 0.111E+03 -.354E+02 -.506E+01 -.455E+01 0.860E+00 -.508E-03 -.182E-02 0.148E-02
0.127E+03 -.163E+03 -.228E+02 -.131E+03 0.169E+03 0.245E+02 0.404E+01 -.532E+01 -.174E+01 -.400E-02 -.197E-02 0.370E-02
0.352E+02 0.243E+02 0.389E+02 -.387E+02 -.264E+02 -.432E+02 0.349E+01 0.204E+01 0.422E+01 0.978E-04 0.368E-05 0.111E-03
0.516E+01 -.521E+02 0.265E+02 -.576E+01 0.567E+02 -.294E+02 0.597E+00 -.459E+01 0.289E+01 0.171E-03 0.719E-04 0.107E-03
-.300E+02 -.921E+01 -.469E+02 0.332E+02 0.954E+01 0.515E+02 -.317E+01 -.328E+00 -.464E+01 0.137E-03 0.274E-03 0.273E-04
0.127E+02 0.734E+02 -.358E+02 -.124E+02 -.786E+02 0.381E+02 -.340E+00 0.521E+01 -.227E+01 -.660E-03 0.548E-03 0.229E-03
0.413E+02 -.198E+02 -.628E+02 -.431E+02 0.233E+02 0.667E+02 0.186E+01 -.344E+01 -.394E+01 -.170E-03 0.680E-03 -.784E-03
0.639E+02 0.243E+02 0.376E+02 -.676E+02 -.244E+02 -.419E+02 0.370E+01 0.107E+00 0.425E+01 -.672E-03 0.773E-03 0.106E-03
-.800E+02 0.172E+02 0.304E+01 0.850E+02 -.198E+02 -.291E+01 -.507E+01 0.252E+01 -.129E+00 0.385E-03 0.169E-03 0.109E-03
-.202E+02 -.435E+02 0.627E+02 0.196E+02 0.462E+02 -.675E+02 0.494E+00 -.274E+01 0.488E+01 0.915E-03 0.942E-04 0.489E-04
-.272E+02 -.571E+02 -.442E+02 0.270E+02 0.608E+02 0.483E+02 0.191E+00 -.369E+01 -.416E+01 -.514E-03 -.646E-03 0.608E-03
0.791E+02 -.520E+01 0.231E+01 -.845E+02 0.371E+01 -.255E+01 0.542E+01 0.146E+01 0.247E+00 -.798E-03 -.373E-03 0.773E-03
0.555E+01 -.446E+02 -.637E+02 -.440E+01 0.463E+02 0.688E+02 -.116E+01 -.164E+01 -.518E+01 -.795E-03 -.436E-03 0.811E-03
0.763E+01 -.702E+02 0.385E+02 -.683E+01 0.746E+02 -.419E+02 -.797E+00 -.435E+01 0.346E+01 -.432E-03 -.420E-03 0.388E-03
-.100E+03 0.194E+03 -.447E+02 0.127E+03 -.216E+03 0.388E+02 -.273E+02 0.218E+02 0.587E+01 -.638E-02 0.427E-02 -.643E-02
-.127E+03 0.123E+03 0.901E+02 0.128E+03 -.154E+03 -.104E+03 -.839E+00 0.317E+02 0.142E+02 -.249E-02 -.199E-02 -.218E-01
0.736E+02 -.262E+02 0.158E+03 -.744E+02 0.111E+02 -.187E+03 0.773E+00 0.152E+02 0.285E+02 -.166E-01 -.227E-01 0.184E-01
-----------------------------------------------------------------------------------------------
0.176E+02 -.522E+02 -.426E+02 0.568E-13 -.320E-13 -.284E-13 -.175E+02 0.522E+02 0.426E+02 -.393E-01 -.208E-01 -.282E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.38032 9.66327 10.67160 0.003857 -0.023238 -0.005100
23.59396 9.90039 9.27269 0.069194 0.086182 0.113432
24.16484 11.01928 9.64474 -0.050595 -0.075937 -0.037668
4.64762 7.74748 11.48590 0.043024 -0.008303 0.016581
8.77136 10.48672 9.67353 0.007272 0.018494 -0.004058
4.37127 11.51559 10.22567 0.037386 0.008655 -0.009760
22.94725 9.53615 8.48211 -0.043965 -0.038139 -0.083056
24.04866 11.94895 9.06673 0.001014 0.026445 -0.002121
24.78297 11.09059 10.54555 0.024150 0.000347 0.015235
4.71428 6.74225 11.92378 0.014572 -0.019580 -0.002003
4.28644 8.44158 12.26386 -0.019239 0.000225 -0.000283
3.92486 7.73001 10.65637 -0.037831 0.020007 -0.028309
9.75597 9.99712 9.69944 -0.014184 -0.017782 0.002528
8.66940 11.02486 8.71750 -0.040104 -0.011536 0.002507
8.71945 11.21450 10.50163 0.025147 0.014599 -0.028083
3.30977 11.22518 10.17961 0.024485 -0.026939 0.006220
4.61023 11.83146 11.25689 -0.016018 -0.010393 -0.060700
4.53082 12.36895 9.54690 0.005702 -0.023787 0.023551
5.94884 8.10578 11.01464 0.021097 0.005486 -0.014072
7.76388 9.47915 9.79042 -0.034110 0.001510 0.069434
5.18324 10.41682 9.80142 -0.020852 0.073681 0.025726
-----------------------------------------------------------------------------------
total drift: 0.004146 -0.003111 -0.022597
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.2957717850 eV
energy without entropy= -112.3015696903 energy(sigma->0) = -112.29770442
d Force = 0.3188270E-03[ 0.304E-03, 0.333E-03] d Energy = 0.3650146E-03-0.462E-04
d Force = 0.1441471E-01[ 0.148E-01, 0.140E-01] d Ewald = 0.1441471E-01-0.335E-08
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000365 1 .order -0.000319 -0.000333 -0.000304
(g-gl).g = 0.502E-02 g.g = 0.494E-02 gl.gl = 0.217E-02
g(Force) = 0.494E-02 g(Stress)= 0.000E+00 ortho =-0.628E-04
gamma = 2.31496
trial = 0.06947
opt step = 0.27787 (harmonic = 0.80013) maximal distance =0.00443753
next E = -112.297326 (d E = -0.00192)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 61( 1) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.3506154E-03 (-0.1881723E-01)
number of electron 54.0000041 magnetization 1.9999995
augmentation part 2.4464804 magnetization 0.0644773
free energy = -0.112296114713E+03 energy without entropy= -0.112301912618E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 61( 2) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.3153075E-03 (-0.4202838E-03)
number of electron 54.0000041 magnetization 1.9999995
augmentation part 2.4463840 magnetization 0.0645112
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8697
0.8697
free energy = -0.112296430020E+03 energy without entropy= -0.112302227926E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 61( 3) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) : 0.1176585E-04 (-0.1158037E-04)
number of electron 54.0000041 magnetization 1.9999995
augmentation part 2.4464440 magnetization 0.0644932
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2323
0.9319 1.5327
free energy = -0.112296418255E+03 energy without entropy= -0.112302216160E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 61( 4) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) : 0.5014712E-05 (-0.4785691E-05)
number of electron 54.0000041 magnetization 1.9999995
augmentation part 2.4464440 magnetization 0.0644932
free energy = -0.112296413240E+03 energy without entropy= -0.112302211145E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.0543 2 -59.0175 3 -58.9041 4 -59.6381 5 -59.6466
6 -59.7652 7 -42.8398 8 -42.3472 9 -42.3268 10 -41.9155
11 -41.9821 12 -41.8775 13 -41.8793 14 -41.8663 15 -41.9759
16 -41.9983 17 -42.0581 18 -41.9654 19 -80.4832 20 -80.4989
21 -80.5768
E-fermi : -4.4296 XC(G=0): -0.2783 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.6152 1.00000
2 -25.0287 1.00000
3 -24.9747 1.00000
4 -18.9797 1.00000
5 -17.3088 1.00000
6 -16.8056 1.00000
7 -16.5729 1.00000
8 -14.1464 1.00000
9 -13.2291 1.00000
10 -11.9667 1.00000
11 -11.7367 1.00000
12 -11.2797 1.00000
13 -11.1489 1.00000
14 -10.9076 1.00000
15 -10.8203 1.00000
16 -10.6813 1.00000
17 -10.6470 1.00000
18 -10.4712 1.00000
19 -10.4014 1.00000
20 -8.3802 1.00000
21 -7.6831 1.00000
22 -7.4420 1.00000
23 -7.1618 1.00000
24 -7.0419 1.00000
25 -6.9894 1.00000
26 -6.4409 1.00000
27 -5.4476 1.00000
28 -4.5980 1.00000
29 -1.0969 -0.00000
30 -0.5468 -0.00000
31 -0.3574 -0.00000
32 -0.3046 -0.00000
33 -0.0922 -0.00000
34 0.0011 -0.00000
35 0.0907 -0.00000
36 0.1685 -0.00000
37 0.2183 -0.00000
38 0.2364 -0.00000
39 0.2925 -0.00000
40 0.3273 -0.00000
41 0.3626 -0.00000
42 0.3900 -0.00000
43 0.4080 -0.00000
44 0.4681 -0.00000
45 0.4921 -0.00000
46 0.5114 -0.00000
47 0.5550 -0.00000
48 0.5710 -0.00000
49 0.6194 -0.00000
50 0.6378 -0.00000
51 0.6696 -0.00000
52 0.6828 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5025 1.00000
2 -24.9175 1.00000
3 -24.8662 1.00000
4 -18.5812 1.00000
5 -17.2744 1.00000
6 -16.7765 1.00000
7 -16.5461 1.00000
8 -13.6705 1.00000
9 -13.1037 1.00000
10 -11.8950 1.00000
11 -11.6647 1.00000
12 -11.0404 1.00000
13 -10.9638 1.00000
14 -10.8794 1.00000
15 -10.7878 1.00000
16 -10.6577 1.00000
17 -10.6224 1.00000
18 -10.3746 1.00000
19 -10.1508 1.00000
20 -8.0886 1.00000
21 -7.6116 1.00000
22 -7.2941 1.00000
23 -7.0884 1.00000
24 -6.8674 1.00000
25 -6.8399 1.00000
26 -6.3887 1.00000
27 -2.9341 -0.00000
28 -2.8981 -0.00000
29 -0.8128 -0.00000
30 -0.4827 -0.00000
31 -0.2351 -0.00000
32 -0.1973 -0.00000
33 -0.0473 -0.00000
34 0.1084 -0.00000
35 0.1680 -0.00000
36 0.2013 -0.00000
37 0.2811 -0.00000
38 0.2949 -0.00000
39 0.3357 -0.00000
40 0.3813 -0.00000
41 0.4228 -0.00000
42 0.4488 -0.00000
43 0.4959 -0.00000
44 0.5319 -0.00000
45 0.5422 -0.00000
46 0.5831 -0.00000
47 0.5916 -0.00000
48 0.6214 -0.00000
49 0.6497 -0.00000
50 0.6731 -0.00000
51 0.6975 -0.00000
52 0.7208 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.691 27.480 0.001 0.001 0.001 0.002 0.002 0.002
27.480 38.355 0.001 0.002 0.002 0.002 0.002 0.003
0.001 0.001 4.368 0.003 0.000 8.148 0.005 0.001
0.001 0.002 0.003 4.370 0.000 0.005 8.152 0.001
0.001 0.002 0.000 0.000 4.366 0.001 0.001 8.145
0.002 0.002 8.148 0.005 0.001 15.212 0.010 0.001
0.002 0.002 0.005 8.152 0.001 0.010 15.218 0.002
0.002 0.003 0.001 0.001 8.145 0.001 0.002 15.206
pseudopotential strength for first ion, spin component: 2
19.621 27.383 -0.012 -0.019 -0.003 -0.023 -0.036 -0.005
27.383 38.221 -0.017 -0.026 -0.004 -0.032 -0.049 -0.007
-0.012 -0.017 4.339 -0.005 -0.002 8.095 -0.009 -0.003
-0.019 -0.026 -0.005 4.334 -0.002 -0.009 8.086 -0.003
-0.003 -0.004 -0.002 -0.002 4.342 -0.003 -0.003 8.101
-0.023 -0.032 8.095 -0.009 -0.003 15.113 -0.017 -0.006
-0.036 -0.049 -0.009 8.086 -0.003 -0.017 15.097 -0.005
-0.005 -0.007 -0.003 -0.003 8.101 -0.006 -0.005 15.123
total augmentation occupancy for first ion, spin component: 1
10.151 -5.291 -1.706 -2.396 -0.373 0.618 0.858 0.131
-5.291 3.081 1.156 1.619 0.240 -0.369 -0.508 -0.073
-1.706 1.156 4.896 -1.098 -0.399 -1.545 0.443 0.172
-2.396 1.619 -1.098 3.439 -0.424 0.444 -0.970 0.164
-0.373 0.240 -0.399 -0.424 5.461 0.172 0.164 -1.769
0.618 -0.369 -1.545 0.444 0.172 0.520 -0.161 -0.066
0.858 -0.508 0.443 -0.970 0.164 -0.161 0.309 -0.059
0.131 -0.073 0.172 0.164 -1.769 -0.066 -0.059 0.599
total augmentation occupancy for first ion, spin component: 2
0.600 -0.397 -0.010 -0.032 -0.008 -0.014 -0.017 -0.002
-0.397 0.360 0.168 0.267 0.052 -0.008 -0.016 -0.003
-0.010 0.168 0.289 0.266 0.049 -0.055 -0.010 0.000
-0.032 0.267 0.266 0.514 0.073 -0.011 -0.060 -0.001
-0.008 0.052 0.049 0.073 0.131 -0.000 -0.002 -0.049
-0.014 -0.008 -0.055 -0.011 -0.000 0.016 -0.004 -0.002
-0.017 -0.016 -0.010 -0.060 -0.002 -0.004 0.011 -0.002
-0.002 -0.003 0.000 -0.001 -0.049 -0.002 -0.002 0.019
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1584.69949 1391.22721 268.29319 164.65536 -376.12201 -292.71739
Hartree 2087.79214 1938.38423 1127.83600 84.98294 -310.90068 -241.15137
E(xc) -214.33933 -214.24611 -215.07146 0.36913 0.05775 0.11564
Local -4227.06008 -3885.92397 -1981.45866 -239.13268 686.46628 532.15909
n-local -86.47859 -90.18758 -95.79187 1.01579 -1.35753 -3.50535
augment 13.38305 14.19813 16.03708 -0.37978 0.08894 0.87474
Kinetic 837.91037 842.54416 875.77860 -11.33230 1.78000 4.27711
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1488052 -3.0597709 -3.4329747 0.1784672 0.0127474 0.0524606
in kB -0.4204120 -0.4085246 -0.4583529 0.0238280 0.0017020 0.0070043
external PRESSURE = -0.4290965 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.423E+02 -.608E+02 -.113E+03 0.421E+02 0.615E+02 0.114E+03 0.181E+00 -.702E+00 -.120E+01 -.379E-02 -.140E-02 0.266E-02
0.491E+02 0.115E+03 0.113E+02 -.490E+02 -.118E+03 -.993E+01 -.121E+00 0.284E+01 -.132E+01 0.119E-02 0.211E-02 0.604E-03
-.304E+02 -.787E+02 -.284E+02 0.310E+02 0.803E+02 0.286E+02 -.544E+00 -.148E+01 -.258E+00 0.487E-03 0.730E-03 0.217E-03
0.152E+03 0.113E+03 -.845E+02 -.158E+03 -.116E+03 0.865E+02 0.610E+01 0.217E+01 -.195E+01 0.168E-02 0.653E-03 -.113E-02
-.177E+03 -.106E+03 0.347E+02 0.182E+03 0.111E+03 -.356E+02 -.506E+01 -.455E+01 0.879E+00 0.351E-02 0.429E-02 0.188E-02
0.127E+03 -.163E+03 -.227E+02 -.131E+03 0.168E+03 0.244E+02 0.404E+01 -.532E+01 -.174E+01 -.714E-03 -.181E-02 0.634E-03
0.352E+02 0.243E+02 0.390E+02 -.387E+02 -.264E+02 -.433E+02 0.348E+01 0.204E+01 0.422E+01 0.139E-03 0.297E-03 0.738E-04
0.511E+01 -.521E+02 0.264E+02 -.570E+01 0.567E+02 -.293E+02 0.589E+00 -.458E+01 0.287E+01 0.131E-03 -.731E-03 0.457E-03
-.300E+02 -.927E+01 -.468E+02 0.332E+02 0.960E+01 0.514E+02 -.316E+01 -.336E+00 -.462E+01 -.468E-03 -.382E-04 -.706E-03
0.127E+02 0.734E+02 -.357E+02 -.123E+02 -.786E+02 0.380E+02 -.343E+00 0.521E+01 -.226E+01 0.272E-04 0.534E-03 -.198E-03
0.413E+02 -.198E+02 -.627E+02 -.432E+02 0.232E+02 0.666E+02 0.187E+01 -.343E+01 -.394E+01 0.196E-03 0.102E-03 -.606E-03
0.639E+02 0.243E+02 0.376E+02 -.676E+02 -.244E+02 -.419E+02 0.370E+01 0.991E-01 0.426E+01 -.222E-04 0.146E-03 0.104E-03
-.800E+02 0.173E+02 0.313E+01 0.851E+02 -.199E+02 -.300E+01 -.507E+01 0.253E+01 -.125E+00 0.416E-03 0.570E-03 0.151E-03
-.201E+02 -.434E+02 0.627E+02 0.196E+02 0.461E+02 -.676E+02 0.506E+00 -.273E+01 0.488E+01 0.984E-03 0.461E-03 0.281E-03
-.273E+02 -.571E+02 -.441E+02 0.271E+02 0.609E+02 0.482E+02 0.180E+00 -.369E+01 -.416E+01 -.479E-03 -.350E-03 0.516E-03
0.791E+02 -.509E+01 0.224E+01 -.845E+02 0.360E+01 -.248E+01 0.542E+01 0.147E+01 0.239E+00 -.238E-03 -.195E-03 0.394E-03
0.560E+01 -.446E+02 -.637E+02 -.445E+01 0.462E+02 0.688E+02 -.116E+01 -.163E+01 -.519E+01 -.440E-03 -.285E-03 0.135E-03
0.771E+01 -.703E+02 0.384E+02 -.692E+01 0.746E+02 -.419E+02 -.790E+00 -.436E+01 0.346E+01 -.837E-05 -.770E-03 0.310E-03
-.100E+03 0.194E+03 -.447E+02 0.127E+03 -.216E+03 0.388E+02 -.273E+02 0.218E+02 0.588E+01 -.280E-02 -.406E-02 -.563E-03
-.128E+03 0.123E+03 0.893E+02 0.128E+03 -.155E+03 -.103E+03 -.864E+00 0.318E+02 0.141E+02 -.333E-02 0.256E-02 -.157E-02
0.732E+02 -.263E+02 0.159E+03 -.738E+02 0.113E+02 -.187E+03 0.625E+00 0.151E+02 0.286E+02 -.809E-02 -.527E-02 0.574E-02
-----------------------------------------------------------------------------------------------
0.177E+02 -.523E+02 -.427E+02 -.426E-13 0.604E-13 -.568E-13 -.177E+02 0.523E+02 0.426E+02 -.116E-01 -.247E-02 0.938E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.37893 9.66377 10.67358 0.019527 -0.022518 -0.027845
23.59407 9.90042 9.27328 0.015898 -0.002367 0.070154
24.16398 11.01803 9.64413 0.019259 0.044224 0.015481
4.64817 7.74639 11.48626 0.034809 0.001527 0.017719
8.77059 10.48697 9.67379 0.005653 0.011168 -0.003410
4.37189 11.51663 10.22454 0.035911 0.009401 -0.001500
22.94761 9.53636 8.48213 -0.039799 -0.039488 -0.074844
24.04884 11.94951 9.06698 -0.000779 0.000509 0.005663
24.78310 11.09087 10.54549 0.005894 -0.006031 -0.008822
4.71524 6.74067 11.92259 0.010264 -0.020133 0.003492
4.28539 8.44035 12.26405 -0.010388 -0.008658 -0.000968
3.92616 7.73025 10.65629 -0.043463 0.014417 -0.032602
9.75414 9.99574 9.69879 -0.001472 -0.010731 0.000915
8.66667 11.02314 8.71697 -0.035918 -0.007028 0.001488
8.72083 11.21599 10.50091 0.023716 0.014240 -0.027538
3.31110 11.22444 10.17975 0.015100 -0.025514 0.000120
4.61040 11.83145 11.25610 -0.011724 -0.005925 -0.057948
4.53001 12.37115 9.54673 0.005119 -0.028976 0.024596
5.94931 8.10522 11.01560 0.019832 0.023794 -0.017407
7.76382 9.47944 9.79374 -0.054755 0.000606 0.073355
5.18519 10.41928 9.79928 -0.012683 0.057483 0.039901
-----------------------------------------------------------------------------------
total drift: -0.004122 -0.006340 -0.029095
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.2964132399 eV
energy without entropy= -112.3022111453 energy(sigma->0) = -112.29834588
d Force = 0.6465070E-03[ 0.380E-03, 0.913E-03] d Energy = 0.6414549E-03 0.505E-05
d Force = 0.4794402E-01[ 0.515E-01, 0.444E-01] d Ewald = 0.4794413E-01-0.109E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 62( 1) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) : 0.1477478E-02 (-0.7557535E-01)
number of electron 54.0000037 magnetization 1.9999995
augmentation part 2.4462635 magnetization 0.0645372
free energy = -0.112294940776E+03 energy without entropy= -0.112300738682E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 62( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1293101E-02 (-0.1710159E-02)
number of electron 54.0000037 magnetization 1.9999995
augmentation part 2.4461474 magnetization 0.0646090
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8509
0.8509
free energy = -0.112296233877E+03 energy without entropy= -0.112302031782E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 62( 3) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) : 0.1508532E-04 (-0.4549226E-04)
number of electron 54.0000037 magnetization 1.9999995
augmentation part 2.4462361 magnetization 0.0645740
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1377
0.9129 1.3625
free energy = -0.112296218792E+03 energy without entropy= -0.112302016697E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 62( 4) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.8373872E-06 (-0.1836530E-04)
number of electron 54.0000037 magnetization 1.9999995
augmentation part 2.4462813 magnetization 0.0645739
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2675
2.1911 0.9462 0.6652
free energy = -0.112296219629E+03 energy without entropy= -0.112302017534E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 62( 5) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.4952031E-04 (-0.4667548E-05)
number of electron 54.0000037 magnetization 1.9999995
augmentation part 2.4462219 magnetization 0.0645612
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1567
2.3113 0.8359 0.8359 0.6437
free energy = -0.112296269149E+03 energy without entropy= -0.112302067055E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 62( 6) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.2475340E-04 (-0.1179586E-05)
number of electron 54.0000037 magnetization 1.9999995
augmentation part 2.4462139 magnetization 0.0645591
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1993
2.4473 1.1110 1.1110 0.6829 0.6444
free energy = -0.112296293903E+03 energy without entropy= -0.112302091808E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 62( 7) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.3560767E-04 (-0.4010353E-06)
number of electron 54.0000037 magnetization 1.9999995
augmentation part 2.4462306 magnetization 0.0645586
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1704
2.4441 1.2186 1.2186 0.7630 0.7630 0.6150
free energy = -0.112296329510E+03 energy without entropy= -0.112302127416E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 62( 8) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.2790810E-04 (-0.9132297E-07)
number of electron 54.0000037 magnetization 1.9999995
augmentation part 2.4462260 magnetization 0.0645586
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2247
2.4487 1.7121 1.1026 1.0154 1.0154 0.6535 0.6255
free energy = -0.112296357418E+03 energy without entropy= -0.112302155324E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 62( 9) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.2247161E-04 (-0.5402973E-07)
number of electron 54.0000037 magnetization 1.9999995
augmentation part 2.4462212 magnetization 0.0645587
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2134
2.5158 1.8232 1.1036 1.1036 1.1060 0.7640 0.6755 0.6153
free energy = -0.112296379890E+03 energy without entropy= -0.112302177795E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 62( 10) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1406274E-04 (-0.2580277E-07)
number of electron 54.0000037 magnetization 1.9999995
augmentation part 2.4462233 magnetization 0.0645583
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2338
2.5867 1.9241 1.2184 1.2184 1.0769 1.0769 0.7198 0.6682 0.6149
free energy = -0.112296393953E+03 energy without entropy= -0.112302191858E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 62( 11) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1568332E-04 (-0.1553377E-07)
number of electron 54.0000037 magnetization 1.9999995
augmentation part 2.4462250 magnetization 0.0645577
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2621
2.6303 2.1095 1.4931 1.4931 1.0410 1.0410 0.7749 0.7749 0.6233 0.6394
free energy = -0.112296409636E+03 energy without entropy= -0.112302207541E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 62( 12) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.9698506E-05 (-0.9326909E-08)
number of electron 54.0000037 magnetization 1.9999995
augmentation part 2.4462250 magnetization 0.0645577
free energy = -0.112296419335E+03 energy without entropy= -0.112302217240E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.0587 2 -59.0111 3 -58.9030 4 -59.6415 5 -59.6412
6 -59.7637 7 -42.8317 8 -42.3337 9 -42.3080 10 -41.9224
11 -41.9817 12 -41.8826 13 -41.8773 14 -41.8632 15 -41.9737
16 -42.0007 17 -42.0583 18 -41.9660 19 -80.4908 20 -80.4883
21 -80.5782
E-fermi : -4.4377 XC(G=0): -0.2770 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.6140 1.00000
2 -25.0261 1.00000
3 -24.9784 1.00000
4 -18.9953 1.00000
5 -17.3071 1.00000
6 -16.8045 1.00000
7 -16.5696 1.00000
8 -14.1345 1.00000
9 -13.2294 1.00000
10 -11.9655 1.00000
11 -11.7385 1.00000
12 -11.2848 1.00000
13 -11.1456 1.00000
14 -10.9086 1.00000
15 -10.8218 1.00000
16 -10.6803 1.00000
17 -10.6498 1.00000
18 -10.4612 1.00000
19 -10.3985 1.00000
20 -8.3820 1.00000
21 -7.6854 1.00000
22 -7.4420 1.00000
23 -7.1588 1.00000
24 -7.0559 1.00000
25 -6.9874 1.00000
26 -6.4388 1.00000
27 -5.4433 1.00000
28 -4.6061 1.00000
29 -1.0766 -0.00000
30 -0.5532 -0.00000
31 -0.3586 -0.00000
32 -0.3098 -0.00000
33 -0.0943 -0.00000
34 -0.0016 -0.00000
35 0.0859 -0.00000
36 0.1694 -0.00000
37 0.2135 -0.00000
38 0.2341 -0.00000
39 0.2910 -0.00000
40 0.3328 -0.00000
41 0.3609 -0.00000
42 0.3913 -0.00000
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52 0.6855 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5011 1.00000
2 -24.9139 1.00000
3 -24.8705 1.00000
4 -18.5965 1.00000
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6 -16.7753 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
19.692 27.481 0.001 0.001 0.001 0.002 0.002 0.002
27.481 38.356 0.001 0.002 0.001 0.002 0.003 0.003
0.001 0.001 4.368 0.003 0.000 8.148 0.005 0.001
0.001 0.002 0.003 4.370 0.000 0.005 8.152 0.001
0.001 0.001 0.000 0.000 4.366 0.001 0.001 8.145
0.002 0.002 8.148 0.005 0.001 15.211 0.010 0.001
0.002 0.003 0.005 8.152 0.001 0.010 15.218 0.001
0.002 0.003 0.001 0.001 8.145 0.001 0.001 15.205
pseudopotential strength for first ion, spin component: 2
19.621 27.383 -0.012 -0.019 -0.003 -0.023 -0.035 -0.005
27.383 38.221 -0.017 -0.026 -0.004 -0.032 -0.049 -0.007
-0.012 -0.017 4.339 -0.005 -0.002 8.095 -0.009 -0.003
-0.019 -0.026 -0.005 4.334 -0.002 -0.009 8.086 -0.003
-0.003 -0.004 -0.002 -0.002 4.342 -0.003 -0.003 8.100
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-0.035 -0.049 -0.009 8.086 -0.003 -0.017 15.097 -0.005
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total augmentation occupancy for first ion, spin component: 1
10.117 -5.271 -1.704 -2.395 -0.347 0.617 0.857 0.121
-5.271 3.069 1.155 1.618 0.223 -0.369 -0.508 -0.067
-1.704 1.155 4.894 -1.099 -0.398 -1.545 0.444 0.172
-2.395 1.618 -1.099 3.435 -0.417 0.444 -0.968 0.161
-0.347 0.223 -0.398 -0.417 5.427 0.171 0.161 -1.756
0.617 -0.369 -1.545 0.444 0.171 0.519 -0.161 -0.065
0.857 -0.508 0.444 -0.968 0.161 -0.161 0.308 -0.058
0.121 -0.067 0.172 0.161 -1.756 -0.065 -0.058 0.595
total augmentation occupancy for first ion, spin component: 2
0.600 -0.396 -0.010 -0.031 -0.008 -0.014 -0.017 -0.002
-0.396 0.359 0.168 0.268 0.050 -0.008 -0.016 -0.003
-0.010 0.168 0.289 0.267 0.048 -0.055 -0.010 0.000
-0.031 0.268 0.267 0.515 0.070 -0.011 -0.060 -0.001
-0.008 0.050 0.048 0.070 0.130 -0.000 -0.002 -0.049
-0.014 -0.008 -0.055 -0.011 -0.000 0.016 -0.004 -0.002
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-0.002 -0.003 0.000 -0.001 -0.049 -0.002 -0.002 0.019
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1583.26081 1392.60571 268.23633 164.68140 -377.51180 -292.09855
Hartree 2087.22852 1938.80680 1127.86664 84.93209 -311.93901 -240.46195
E(xc) -214.34389 -214.24565 -215.07523 0.36792 0.05552 0.11410
Local -4225.16424 -3887.48505 -1981.52215 -239.03041 688.88451 530.79079
n-local -86.54069 -90.17183 -95.76107 1.00264 -1.36982 -3.49950
augment 13.38486 14.18321 16.02275 -0.37634 0.09445 0.87922
Kinetic 838.18117 842.39422 875.79399 -11.22479 1.90326 4.32849
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0493068 -2.9684432 -3.4945859 0.3525076 0.1171116 0.0526054
in kB -0.4071275 -0.3963310 -0.4665789 0.0470650 0.0156361 0.0070236
external PRESSURE = -0.4233458 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.412E+02 -.608E+02 -.114E+03 0.411E+02 0.614E+02 0.115E+03 0.158E+00 -.699E+00 -.122E+01 -.215E-03 -.246E-03 0.168E-03
0.494E+02 0.116E+03 0.113E+02 -.494E+02 -.119E+03 -.999E+01 -.139E+00 0.281E+01 -.134E+01 0.420E-04 0.976E-05 -.275E-04
-.306E+02 -.793E+02 -.284E+02 0.313E+02 0.809E+02 0.287E+02 -.474E+00 -.137E+01 -.189E+00 0.588E-04 0.694E-04 -.174E-04
0.152E+03 0.113E+03 -.846E+02 -.158E+03 -.116E+03 0.865E+02 0.608E+01 0.220E+01 -.195E+01 -.152E-03 -.132E-03 -.308E-04
-.177E+03 -.107E+03 0.352E+02 0.182E+03 0.111E+03 -.361E+02 -.506E+01 -.456E+01 0.912E+00 -.233E-03 -.179E-03 0.157E-03
0.128E+03 -.163E+03 -.226E+02 -.132E+03 0.168E+03 0.243E+02 0.404E+01 -.530E+01 -.172E+01 -.182E-03 -.147E-03 0.255E-03
0.351E+02 0.243E+02 0.390E+02 -.387E+02 -.264E+02 -.433E+02 0.347E+01 0.203E+01 0.422E+01 0.173E-04 0.454E-05 0.194E-05
0.501E+01 -.521E+02 0.263E+02 -.559E+01 0.566E+02 -.291E+02 0.572E+00 -.457E+01 0.284E+01 0.151E-04 0.522E-05 0.471E-05
-.300E+02 -.939E+01 -.467E+02 0.331E+02 0.972E+01 0.512E+02 -.314E+01 -.351E+00 -.459E+01 0.701E-05 0.137E-04 -.173E-04
0.127E+02 0.735E+02 -.355E+02 -.123E+02 -.788E+02 0.378E+02 -.350E+00 0.523E+01 -.224E+01 -.293E-04 -.302E-05 -.325E-04
0.415E+02 -.197E+02 -.626E+02 -.433E+02 0.231E+02 0.665E+02 0.188E+01 -.342E+01 -.392E+01 -.245E-04 -.451E-04 -.314E-04
0.639E+02 0.241E+02 0.377E+02 -.676E+02 -.242E+02 -.420E+02 0.370E+01 0.839E-01 0.427E+01 -.110E-04 -.369E-04 0.197E-04
-.800E+02 0.175E+02 0.329E+01 0.851E+02 -.200E+02 -.318E+01 -.506E+01 0.255E+01 -.116E+00 -.692E-04 -.384E-04 0.142E-04
-.199E+02 -.432E+02 0.629E+02 0.194E+02 0.459E+02 -.678E+02 0.528E+00 -.271E+01 0.489E+01 -.410E-04 -.649E-04 0.421E-04
-.275E+02 -.573E+02 -.439E+02 0.273E+02 0.610E+02 0.480E+02 0.158E+00 -.371E+01 -.415E+01 -.615E-04 -.395E-04 0.424E-04
0.791E+02 -.488E+01 0.211E+01 -.846E+02 0.336E+01 -.235E+01 0.543E+01 0.149E+01 0.224E+00 -.176E-04 -.507E-04 0.509E-04
0.568E+01 -.445E+02 -.637E+02 -.453E+01 0.461E+02 0.689E+02 -.116E+01 -.162E+01 -.519E+01 -.316E-04 -.426E-04 0.271E-04
0.787E+01 -.703E+02 0.383E+02 -.709E+01 0.746E+02 -.417E+02 -.774E+00 -.437E+01 0.344E+01 -.449E-04 -.417E-04 0.778E-04
-.999E+02 0.194E+03 -.446E+02 0.127E+03 -.215E+03 0.387E+02 -.274E+02 0.218E+02 0.592E+01 -.360E-03 -.354E-03 -.785E-04
-.128E+03 0.123E+03 0.878E+02 0.129E+03 -.155E+03 -.102E+03 -.908E+00 0.318E+02 0.139E+02 -.385E-03 -.247E-03 0.416E-05
0.724E+02 -.264E+02 0.160E+03 -.727E+02 0.115E+02 -.188E+03 0.346E+00 0.150E+02 0.288E+02 -.378E-03 -.497E-03 0.489E-03
-----------------------------------------------------------------------------------------------
0.181E+02 -.523E+02 -.428E+02 0.284E-13 0.355E-14 0.000E+00 -.181E+02 0.523E+02 0.428E+02 -.210E-02 -.206E-02 0.112E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.37615 9.66477 10.67755 0.048941 -0.021741 -0.076027
23.59429 9.90048 9.27448 -0.091194 -0.176637 -0.019517
24.16226 11.01555 9.64289 0.159783 0.288470 0.121534
4.64927 7.74420 11.48698 0.019370 0.014943 0.018695
8.76905 10.48747 9.67430 0.000468 -0.003266 -0.005450
4.37313 11.51872 10.22228 0.035981 0.011028 0.012583
22.94832 9.53678 8.48216 -0.032645 -0.042564 -0.059073
24.04920 11.95062 9.06750 -0.005711 -0.052700 0.020885
24.78337 11.09141 10.54537 -0.032231 -0.019671 -0.057937
4.71716 6.73749 11.92021 0.000922 -0.021940 0.013324
4.28329 8.43789 12.26443 0.006711 -0.027050 -0.003181
3.92876 7.73073 10.65612 -0.055330 0.002709 -0.042060
9.75050 9.99299 9.69749 0.021504 0.003334 -0.003209
8.66119 11.01971 8.71591 -0.029025 0.001111 0.000022
8.72359 11.21898 10.49948 0.020259 0.012720 -0.028791
3.31375 11.22296 10.18002 -0.004224 -0.022824 -0.012805
4.61073 11.83141 11.25451 -0.004151 0.002670 -0.053488
4.52838 12.37555 9.54640 0.003020 -0.040367 0.026128
5.95026 8.10412 11.01752 0.019242 0.055100 -0.016839
7.76369 9.48003 9.80040 -0.094117 -0.002388 0.107867
5.18909 10.42420 9.79500 0.012427 0.039064 0.057339
-----------------------------------------------------------------------------------
total drift: 0.004106 -0.005095 -0.027864
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.2964193346 eV
energy without entropy= -112.3022172400 energy(sigma->0) = -112.29835197
d Force =-0.1215675E-03[-0.100E-02, 0.760E-03] d Energy = 0.6094717E-05-0.128E-03
d Force = 0.1170321E+00[ 0.131E+00, 0.103E+00] d Ewald = 0.1170333E+00-0.125E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 63( 1) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.1903828E-03 (-0.2444361E-01)
number of electron 54.0000040 magnetization 1.9999995
augmentation part 2.4463156 magnetization 0.0645225
free energy = -0.112296219253E+03 energy without entropy= -0.112302017159E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 63( 2) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.4265874E-03 (-0.5581271E-03)
number of electron 54.0000040 magnetization 1.9999995
augmentation part 2.4464953 magnetization 0.0644778
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8426
0.8426
free energy = -0.112296645841E+03 energy without entropy= -0.112302443746E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 63( 3) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) : 0.2646840E-05 (-0.1472527E-04)
number of electron 54.0000040 magnetization 1.9999995
augmentation part 2.4463755 magnetization 0.0645065
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1463
0.9248 1.3678
free energy = -0.112296643194E+03 energy without entropy= -0.112302441099E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 63( 4) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.4555861E-05 (-0.6219935E-05)
number of electron 54.0000040 magnetization 1.9999995
augmentation part 2.4463755 magnetization 0.0645065
free energy = -0.112296647750E+03 energy without entropy= -0.112302445655E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.0566 2 -59.0142 3 -58.9050 4 -59.6408 5 -59.6444
6 -59.7654 7 -42.8360 8 -42.3416 9 -42.3191 10 -41.9193
11 -41.9833 12 -41.8814 13 -41.8785 14 -41.8644 15 -41.9747
16 -41.9999 17 -42.0584 18 -41.9648 19 -80.4899 20 -80.4888
21 -80.5784
E-fermi : -4.4334 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 -25.6148 1.00000
2 -25.0268 1.00000
3 -24.9770 1.00000
4 -18.9868 1.00000
5 -17.3084 1.00000
6 -16.8056 1.00000
7 -16.5718 1.00000
8 -14.1417 1.00000
9 -13.2295 1.00000
10 -11.9664 1.00000
11 -11.7376 1.00000
12 -11.2822 1.00000
13 -11.1479 1.00000
14 -10.9084 1.00000
15 -10.8210 1.00000
16 -10.6805 1.00000
17 -10.6491 1.00000
18 -10.4673 1.00000
19 -10.4005 1.00000
20 -8.3813 1.00000
21 -7.6844 1.00000
22 -7.4424 1.00000
23 -7.1601 1.00000
24 -7.0483 1.00000
25 -6.9889 1.00000
26 -6.4397 1.00000
27 -5.4461 1.00000
28 -4.6018 1.00000
29 -1.0885 -0.00000
30 -0.5636 -0.00000
31 -0.3530 -0.00000
32 -0.3081 -0.00000
33 -0.0954 -0.00000
34 -0.0040 -0.00000
35 0.0943 -0.00000
36 0.1609 -0.00000
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38 0.2356 -0.00000
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40 0.3326 -0.00000
41 0.3595 -0.00000
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48 0.5633 -0.00000
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50 0.6176 -0.00000
51 0.6765 -0.00000
52 0.6858 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5020 1.00000
2 -24.9150 1.00000
3 -24.8690 1.00000
4 -18.5881 1.00000
5 -17.2739 1.00000
6 -16.7764 1.00000
7 -16.5449 1.00000
8 -13.6665 1.00000
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12 -11.0395 1.00000
13 -10.9667 1.00000
14 -10.8802 1.00000
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17 -10.6239 1.00000
18 -10.3735 1.00000
19 -10.1439 1.00000
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22 -7.2940 1.00000
23 -7.0862 1.00000
24 -6.8676 1.00000
25 -6.8464 1.00000
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27 -2.9357 -0.00000
28 -2.9021 -0.00000
29 -0.8043 -0.00000
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31 -0.2543 -0.00000
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49 0.6595 -0.00000
50 0.6803 -0.00000
51 0.7041 -0.00000
52 0.7292 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.691 27.480 0.001 0.001 0.001 0.002 0.002 0.002
27.480 38.355 0.001 0.002 0.002 0.002 0.003 0.003
0.001 0.001 4.368 0.003 0.000 8.148 0.005 0.001
0.001 0.002 0.003 4.370 0.000 0.005 8.152 0.001
0.001 0.002 0.000 0.000 4.366 0.001 0.001 8.145
0.002 0.002 8.148 0.005 0.001 15.211 0.010 0.001
0.002 0.003 0.005 8.152 0.001 0.010 15.218 0.002
0.002 0.003 0.001 0.001 8.145 0.001 0.002 15.205
pseudopotential strength for first ion, spin component: 2
19.621 27.383 -0.012 -0.019 -0.003 -0.023 -0.036 -0.005
27.383 38.221 -0.017 -0.026 -0.004 -0.032 -0.049 -0.007
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-0.023 -0.032 8.095 -0.009 -0.003 15.113 -0.017 -0.006
-0.036 -0.049 -0.009 8.086 -0.003 -0.017 15.097 -0.005
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total augmentation occupancy for first ion, spin component: 1
10.135 -5.281 -1.705 -2.395 -0.360 0.618 0.858 0.125
-5.281 3.075 1.155 1.619 0.231 -0.369 -0.508 -0.070
-1.705 1.155 4.895 -1.098 -0.398 -1.545 0.443 0.172
-2.395 1.619 -1.098 3.438 -0.421 0.444 -0.969 0.163
-0.360 0.231 -0.398 -0.421 5.446 0.172 0.163 -1.763
0.618 -0.369 -1.545 0.444 0.172 0.519 -0.161 -0.066
0.858 -0.508 0.443 -0.969 0.163 -0.161 0.308 -0.059
0.125 -0.070 0.172 0.163 -1.763 -0.066 -0.059 0.597
total augmentation occupancy for first ion, spin component: 2
0.600 -0.396 -0.010 -0.031 -0.008 -0.014 -0.017 -0.003
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-0.010 0.168 0.290 0.266 0.049 -0.055 -0.010 -0.000
-0.031 0.268 0.266 0.515 0.072 -0.011 -0.060 -0.001
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-0.003 -0.003 -0.000 -0.001 -0.049 -0.002 -0.002 0.019
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1584.08251 1391.82363 268.26678 164.66529 -376.72130 -292.44897
Hartree 2087.54875 1938.56695 1127.84478 84.96323 -311.34782 -240.84960
E(xc) -214.34142 -214.24596 -215.07299 0.36846 0.05693 0.11479
Local -4226.24949 -3886.60421 -1981.48313 -239.09092 687.50825 531.56174
n-local -86.50274 -90.18123 -95.77686 1.01048 -1.36252 -3.50348
augment 13.38274 14.19060 16.02952 -0.37815 0.09137 0.87674
Kinetic 838.02670 842.47958 875.78361 -11.28478 1.83173 4.29920
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1088075 -3.0265027 -3.4641391 0.2536112 0.0566519 0.0504155
in kB -0.4150717 -0.4040828 -0.4625138 0.0338608 0.0075639 0.0067312
external PRESSURE = -0.4272228 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.418E+02 -.608E+02 -.113E+03 0.417E+02 0.614E+02 0.115E+03 0.165E+00 -.704E+00 -.121E+01 0.388E-02 0.152E-02 -.311E-02
0.493E+02 0.116E+03 0.113E+02 -.492E+02 -.118E+03 -.995E+01 -.128E+00 0.283E+01 -.133E+01 -.939E-03 -.148E-02 -.282E-03
-.305E+02 -.790E+02 -.284E+02 0.311E+02 0.805E+02 0.287E+02 -.514E+00 -.143E+01 -.228E+00 -.972E-03 -.153E-02 -.441E-03
0.152E+03 0.113E+03 -.845E+02 -.158E+03 -.116E+03 0.865E+02 0.609E+01 0.218E+01 -.195E+01 -.216E-02 -.155E-02 0.986E-03
-.177E+03 -.106E+03 0.349E+02 0.182E+03 0.111E+03 -.358E+02 -.506E+01 -.455E+01 0.893E+00 -.523E-02 -.569E-02 -.193E-02
0.128E+03 -.163E+03 -.226E+02 -.132E+03 0.168E+03 0.244E+02 0.404E+01 -.531E+01 -.173E+01 0.679E-03 0.189E-02 -.826E-03
0.352E+02 0.243E+02 0.390E+02 -.387E+02 -.264E+02 -.433E+02 0.348E+01 0.203E+01 0.422E+01 -.163E-03 -.313E-03 -.872E-04
0.507E+01 -.521E+02 0.263E+02 -.565E+01 0.566E+02 -.292E+02 0.581E+00 -.458E+01 0.286E+01 -.163E-03 0.808E-03 -.514E-03
-.300E+02 -.932E+01 -.468E+02 0.332E+02 0.965E+01 0.513E+02 -.315E+01 -.342E+00 -.461E+01 0.510E-03 0.172E-04 0.772E-03
0.127E+02 0.735E+02 -.356E+02 -.123E+02 -.787E+02 0.379E+02 -.346E+00 0.522E+01 -.225E+01 -.719E-04 -.667E-03 0.104E-03
0.414E+02 -.198E+02 -.626E+02 -.433E+02 0.232E+02 0.666E+02 0.187E+01 -.343E+01 -.393E+01 -.373E-03 -.197E-03 0.711E-03
0.639E+02 0.242E+02 0.377E+02 -.676E+02 -.243E+02 -.420E+02 0.370E+01 0.926E-01 0.426E+01 0.561E-05 -.278E-03 -.105E-03
-.800E+02 0.174E+02 0.320E+01 0.851E+02 -.199E+02 -.308E+01 -.507E+01 0.254E+01 -.121E+00 -.586E-03 -.867E-03 -.158E-03
-.200E+02 -.433E+02 0.628E+02 0.195E+02 0.460E+02 -.677E+02 0.515E+00 -.272E+01 0.489E+01 -.138E-02 -.626E-03 -.356E-03
-.274E+02 -.572E+02 -.440E+02 0.272E+02 0.609E+02 0.481E+02 0.170E+00 -.370E+01 -.415E+01 0.346E-03 0.488E-03 -.396E-03
0.791E+02 -.500E+01 0.219E+01 -.845E+02 0.350E+01 -.243E+01 0.542E+01 0.148E+01 0.233E+00 0.261E-03 0.201E-03 -.431E-03
0.563E+01 -.445E+02 -.637E+02 -.448E+01 0.462E+02 0.688E+02 -.116E+01 -.163E+01 -.519E+01 0.406E-03 0.359E-03 -.202E-03
0.778E+01 -.703E+02 0.384E+02 -.699E+01 0.746E+02 -.418E+02 -.783E+00 -.436E+01 0.345E+01 -.128E-03 0.871E-03 -.229E-03
-.100E+03 0.194E+03 -.446E+02 0.127E+03 -.216E+03 0.387E+02 -.274E+02 0.218E+02 0.590E+01 0.254E-02 0.305E-02 0.174E-02
-.128E+03 0.123E+03 0.887E+02 0.128E+03 -.155E+03 -.103E+03 -.882E+00 0.318E+02 0.140E+02 0.286E-02 -.390E-02 0.527E-02
0.728E+02 -.264E+02 0.159E+03 -.734E+02 0.114E+02 -.188E+03 0.510E+00 0.151E+02 0.287E+02 0.990E-02 0.929E-02 -.875E-02
-----------------------------------------------------------------------------------------------
0.179E+02 -.523E+02 -.427E+02 0.853E-13 -.117E-12 0.284E-13 -.179E+02 0.523E+02 0.427E+02 0.921E-02 0.140E-02 -.822E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.37773 9.66420 10.67529 0.034093 -0.020952 -0.049208
23.59416 9.90045 9.27380 -0.030683 -0.075545 0.030213
24.16324 11.01696 9.64359 0.079219 0.148326 0.060948
4.64864 7.74544 11.48657 0.028574 0.006797 0.017255
8.76993 10.48719 9.67401 0.002794 0.004965 -0.004921
4.37243 11.51753 10.22356 0.036138 0.008946 0.004105
22.94791 9.53654 8.48214 -0.037113 -0.040872 -0.068428
24.04899 11.94999 9.06721 -0.003456 -0.023392 0.012198
24.78322 11.09110 10.54544 -0.011729 -0.012220 -0.031393
4.71607 6.73930 11.92156 0.005706 -0.021391 0.006948
4.28448 8.43929 12.26421 -0.003367 -0.017147 -0.002946
3.92728 7.73045 10.65622 -0.049076 0.009142 -0.037529
9.75258 9.99455 9.69823 0.007513 -0.004839 -0.001437
8.66431 11.02167 8.71651 -0.033953 -0.003813 0.000215
8.72202 11.21728 10.50029 0.021885 0.013561 -0.029180
3.31224 11.22380 10.17987 0.005910 -0.024713 -0.006052
4.61054 11.83143 11.25541 -0.009060 -0.002432 -0.056513
4.52931 12.37305 9.54659 0.003578 -0.034046 0.024661
5.94972 8.10475 11.01643 0.020420 0.033726 -0.013317
7.76376 9.47970 9.79661 -0.071460 -0.000761 0.103964
5.18687 10.42140 9.79743 0.004067 0.056658 0.040418
-----------------------------------------------------------------------------------
total drift: 0.012888 -0.001033 -0.015849
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.2966477497 eV
energy without entropy= -112.3024456551 energy(sigma->0) = -112.29858038
d Force = 0.2244132E-03[-0.122E-03, 0.571E-03] d Energy = 0.2284151E-03-0.400E-05
d Force =-0.7004359E-01[-0.655E-01,-0.746E-01] d Ewald =-0.7004381E-01 0.229E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 64( 1) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.4106718E-03 (-0.9615635E-02)
number of electron 54.0000037 magnetization 1.9999995
augmentation part 2.4463530 magnetization 0.0644830
free energy = -0.112297053866E+03 energy without entropy= -0.112302851771E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 64( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.2010103E-03 (-0.2272929E-03)
number of electron 54.0000037 magnetization 1.9999995
augmentation part 2.4463254 magnetization 0.0644951
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8333
0.8333
free energy = -0.112297254876E+03 energy without entropy= -0.112303052781E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 64( 3) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.6679300E-05 (-0.4794556E-05)
number of electron 54.0000037 magnetization 1.9999995
augmentation part 2.4463254 magnetization 0.0644951
free energy = -0.112297261555E+03 energy without entropy= -0.112303059461E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.0559 2 -59.0162 3 -58.9037 4 -59.6410 5 -59.6445
6 -59.7637 7 -42.8308 8 -42.3435 9 -42.3205 10 -41.9211
11 -41.9818 12 -41.8745 13 -41.8778 14 -41.8664 15 -41.9760
16 -41.9955 17 -42.0613 18 -41.9704 19 -80.4898 20 -80.4933
21 -80.5773
E-fermi : -4.4317 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 -25.6164 1.00000
2 -25.0289 1.00000
3 -24.9782 1.00000
4 -18.9827 1.00000
5 -17.3094 1.00000
6 -16.8057 1.00000
7 -16.5721 1.00000
8 -14.1411 1.00000
9 -13.2301 1.00000
10 -11.9685 1.00000
11 -11.7387 1.00000
12 -11.2809 1.00000
13 -11.1465 1.00000
14 -10.9090 1.00000
15 -10.8226 1.00000
16 -10.6819 1.00000
17 -10.6477 1.00000
18 -10.4638 1.00000
19 -10.4000 1.00000
20 -8.3818 1.00000
21 -7.6854 1.00000
22 -7.4416 1.00000
23 -7.1632 1.00000
24 -7.0455 1.00000
25 -6.9880 1.00000
26 -6.4409 1.00000
27 -5.4504 1.00000
28 -4.6001 1.00000
29 -1.0916 -0.00000
30 -0.5614 -0.00000
31 -0.3578 -0.00000
32 -0.3099 -0.00000
33 -0.0959 -0.00000
34 -0.0045 -0.00000
35 0.0900 -0.00000
36 0.1579 -0.00000
37 0.2133 -0.00000
38 0.2333 -0.00000
39 0.2820 -0.00000
40 0.3253 -0.00000
41 0.3586 -0.00000
42 0.3961 -0.00000
43 0.3979 -0.00000
44 0.4792 -0.00000
45 0.5057 -0.00000
46 0.5215 -0.00000
47 0.5524 -0.00000
48 0.5698 -0.00000
49 0.6044 -0.00000
50 0.6223 -0.00000
51 0.6725 -0.00000
52 0.6798 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5036 1.00000
2 -24.9170 1.00000
3 -24.8702 1.00000
4 -18.5844 1.00000
5 -17.2750 1.00000
6 -16.7765 1.00000
7 -16.5452 1.00000
8 -13.6658 1.00000
9 -13.1047 1.00000
10 -11.8967 1.00000
11 -11.6669 1.00000
12 -11.0380 1.00000
13 -10.9652 1.00000
14 -10.8811 1.00000
15 -10.7901 1.00000
16 -10.6586 1.00000
17 -10.6225 1.00000
18 -10.3729 1.00000
19 -10.1411 1.00000
20 -8.0903 1.00000
21 -7.6133 1.00000
22 -7.2933 1.00000
23 -7.0896 1.00000
24 -6.8667 1.00000
25 -6.8434 1.00000
26 -6.3885 1.00000
27 -2.9388 -0.00000
28 -2.9005 -0.00000
29 -0.8071 -0.00000
30 -0.4683 -0.00000
31 -0.2553 -0.00000
32 -0.1812 -0.00000
33 -0.0483 -0.00000
34 0.1046 -0.00000
35 0.1752 -0.00000
36 0.1984 -0.00000
37 0.2909 -0.00000
38 0.2967 -0.00000
39 0.3548 -0.00000
40 0.3830 -0.00000
41 0.4212 -0.00000
42 0.4534 -0.00000
43 0.4809 -0.00000
44 0.5222 -0.00000
45 0.5370 -0.00000
46 0.5757 -0.00000
47 0.6094 -0.00000
48 0.6224 -0.00000
49 0.6595 -0.00000
50 0.6842 -0.00000
51 0.7047 -0.00000
52 0.7276 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.691 27.481 0.001 0.001 0.001 0.002 0.002 0.002
27.481 38.356 0.001 0.002 0.002 0.002 0.003 0.003
0.001 0.001 4.368 0.003 0.000 8.148 0.005 0.001
0.001 0.002 0.003 4.370 0.000 0.005 8.152 0.001
0.001 0.002 0.000 0.000 4.366 0.001 0.001 8.145
0.002 0.002 8.148 0.005 0.001 15.211 0.010 0.001
0.002 0.003 0.005 8.152 0.001 0.010 15.218 0.001
0.002 0.003 0.001 0.001 8.145 0.001 0.001 15.206
pseudopotential strength for first ion, spin component: 2
19.621 27.383 -0.012 -0.019 -0.003 -0.023 -0.036 -0.005
27.383 38.221 -0.017 -0.026 -0.004 -0.032 -0.049 -0.007
-0.012 -0.017 4.339 -0.005 -0.002 8.095 -0.009 -0.003
-0.019 -0.026 -0.005 4.334 -0.002 -0.009 8.086 -0.003
-0.003 -0.004 -0.002 -0.002 4.342 -0.003 -0.003 8.101
-0.023 -0.032 8.095 -0.009 -0.003 15.113 -0.017 -0.006
-0.036 -0.049 -0.009 8.086 -0.003 -0.017 15.097 -0.005
-0.005 -0.007 -0.003 -0.003 8.101 -0.006 -0.005 15.123
total augmentation occupancy for first ion, spin component: 1
10.145 -5.287 -1.708 -2.399 -0.343 0.619 0.859 0.119
-5.287 3.079 1.157 1.621 0.221 -0.370 -0.509 -0.066
-1.708 1.157 4.899 -1.099 -0.399 -1.547 0.444 0.172
-2.399 1.621 -1.099 3.440 -0.425 0.444 -0.970 0.164
-0.343 0.221 -0.399 -0.425 5.448 0.172 0.164 -1.764
0.619 -0.370 -1.547 0.444 0.172 0.520 -0.161 -0.066
0.859 -0.509 0.444 -0.970 0.164 -0.161 0.309 -0.059
0.119 -0.066 0.172 0.164 -1.764 -0.066 -0.059 0.598
total augmentation occupancy for first ion, spin component: 2
0.600 -0.396 -0.010 -0.031 -0.008 -0.014 -0.017 -0.002
-0.396 0.359 0.168 0.268 0.050 -0.008 -0.016 -0.003
-0.010 0.168 0.289 0.266 0.048 -0.055 -0.010 0.000
-0.031 0.268 0.266 0.515 0.070 -0.011 -0.060 -0.001
-0.008 0.050 0.048 0.070 0.130 -0.000 -0.002 -0.049
-0.014 -0.008 -0.055 -0.011 -0.000 0.016 -0.004 -0.002
-0.017 -0.016 -0.010 -0.060 -0.002 -0.004 0.011 -0.002
-0.002 -0.003 0.000 -0.001 -0.049 -0.002 -0.002 0.019
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1583.86496 1392.21526 268.18027 164.35807 -377.47976 -292.51985
Hartree 2087.46631 1938.83480 1127.74960 84.89775 -311.77233 -240.67169
E(xc) -214.34274 -214.24566 -215.07381 0.36738 0.05537 0.11503
Local -4225.97869 -3887.25025 -1981.29142 -238.77342 688.62241 531.39874
n-local -86.49903 -90.17400 -95.77252 1.01090 -1.36948 -3.51826
augment 13.38629 14.19163 16.02991 -0.37617 0.09500 0.87960
Kinetic 838.06582 842.42576 875.79008 -11.24800 1.91314 4.33386
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0929227 -3.0583139 -3.4437457 0.2364992 0.0643533 0.0174338
in kB -0.4129509 -0.4083301 -0.4597909 0.0315761 0.0085921 0.0023277
external PRESSURE = -0.4270240 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.413E+02 -.608E+02 -.114E+03 0.412E+02 0.615E+02 0.115E+03 0.112E+00 -.687E+00 -.120E+01 -.480E-02 -.204E-02 -.266E-02
0.492E+02 0.115E+03 0.112E+02 -.491E+02 -.118E+03 -.985E+01 -.125E+00 0.284E+01 -.134E+01 0.215E-02 0.592E-02 -.240E-02
-.304E+02 -.789E+02 -.283E+02 0.310E+02 0.805E+02 0.286E+02 -.520E+00 -.144E+01 -.226E+00 -.144E-02 -.238E-02 -.354E-02
0.152E+03 0.113E+03 -.845E+02 -.158E+03 -.116E+03 0.865E+02 0.608E+01 0.219E+01 -.196E+01 -.612E-02 0.615E-02 -.822E-03
-.177E+03 -.106E+03 0.351E+02 0.182E+03 0.111E+03 -.361E+02 -.506E+01 -.456E+01 0.909E+00 0.588E-02 -.917E-03 -.557E-03
0.128E+03 -.163E+03 -.226E+02 -.132E+03 0.168E+03 0.243E+02 0.404E+01 -.531E+01 -.173E+01 -.620E-02 -.632E-02 0.232E-02
0.351E+02 0.243E+02 0.390E+02 -.386E+02 -.263E+02 -.433E+02 0.347E+01 0.203E+01 0.422E+01 0.498E-03 0.825E-03 0.197E-03
0.507E+01 -.521E+02 0.263E+02 -.566E+01 0.566E+02 -.292E+02 0.581E+00 -.458E+01 0.286E+01 -.363E-06 -.480E-03 -.108E-03
-.300E+02 -.931E+01 -.468E+02 0.332E+02 0.965E+01 0.513E+02 -.315E+01 -.341E+00 -.461E+01 -.980E-05 -.637E-04 -.782E-04
0.127E+02 0.735E+02 -.356E+02 -.123E+02 -.787E+02 0.378E+02 -.346E+00 0.522E+01 -.224E+01 -.107E-02 0.128E-02 0.345E-03
0.414E+02 -.197E+02 -.626E+02 -.433E+02 0.232E+02 0.665E+02 0.188E+01 -.343E+01 -.393E+01 -.212E-04 0.477E-03 -.148E-02
0.638E+02 0.242E+02 0.377E+02 -.676E+02 -.242E+02 -.420E+02 0.369E+01 0.874E-01 0.426E+01 -.207E-03 0.109E-02 0.820E-03
-.800E+02 0.174E+02 0.325E+01 0.851E+02 -.200E+02 -.314E+01 -.507E+01 0.255E+01 -.119E+00 0.443E-03 0.134E-02 -.105E-03
-.200E+02 -.432E+02 0.629E+02 0.194E+02 0.459E+02 -.678E+02 0.523E+00 -.271E+01 0.489E+01 0.265E-02 0.116E-03 0.491E-03
-.274E+02 -.572E+02 -.440E+02 0.273E+02 0.610E+02 0.481E+02 0.163E+00 -.370E+01 -.415E+01 0.609E-03 -.159E-02 -.553E-03
0.791E+02 -.492E+01 0.215E+01 -.845E+02 0.342E+01 -.239E+01 0.542E+01 0.148E+01 0.228E+00 -.171E-02 -.917E-03 0.716E-03
0.567E+01 -.445E+02 -.638E+02 -.451E+01 0.462E+02 0.689E+02 -.116E+01 -.163E+01 -.520E+01 -.738E-03 -.480E-03 0.244E-02
0.784E+01 -.703E+02 0.384E+02 -.705E+01 0.747E+02 -.418E+02 -.778E+00 -.437E+01 0.345E+01 0.105E-04 0.844E-04 -.103E-02
-.998E+02 0.194E+03 -.446E+02 0.127E+03 -.215E+03 0.387E+02 -.274E+02 0.218E+02 0.591E+01 -.146E-01 -.197E-02 -.125E-01
-.128E+03 0.123E+03 0.883E+02 0.129E+03 -.154E+03 -.102E+03 -.943E+00 0.318E+02 0.140E+02 0.257E-01 0.114E-02 -.789E-01
0.726E+02 -.263E+02 0.159E+03 -.730E+02 0.114E+02 -.188E+03 0.416E+00 0.150E+02 0.287E+02 -.284E-01 -.613E-01 0.238E-01
-----------------------------------------------------------------------------------------------
0.182E+02 -.522E+02 -.426E+02 -.156E-12 -.533E-13 -.171E-12 -.182E+02 0.523E+02 0.427E+02 -.273E-01 -.600E-01 -.736E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.37713 9.66436 10.67615 0.019483 -0.009023 -0.044379
23.59401 9.89993 9.27438 -0.025851 -0.048959 0.022674
24.16328 11.01726 9.64365 0.062397 0.112891 0.051578
4.64918 7.74483 11.48691 0.012687 0.005358 0.001120
8.76948 10.48738 9.67413 -0.004583 -0.007313 -0.003596
4.37306 11.51823 10.22290 0.018553 0.002162 0.005012
22.94787 9.53638 8.48167 -0.027046 -0.035534 -0.053503
24.04908 11.95016 9.06745 -0.004931 -0.020303 0.007907
24.78321 11.09118 10.54518 -0.006201 -0.010505 -0.022558
4.71669 6.73818 11.92089 0.004867 -0.017014 0.008515
4.28382 8.43842 12.26431 0.002494 -0.018584 0.000748
3.92772 7.73066 10.65590 -0.039037 0.005779 -0.025535
9.75152 9.99368 9.69783 0.011853 -0.001058 -0.003089
8.66240 11.02060 8.71619 -0.031765 -0.003005 -0.000605
8.72302 11.21828 10.49965 0.020463 0.014831 -0.025891
3.31309 11.22317 10.17991 0.008054 -0.019431 -0.008700
4.61058 11.83140 11.25453 -0.003295 0.005105 -0.041373
4.52884 12.37414 9.54666 0.004823 -0.028498 0.019261
5.95015 8.10465 11.01691 0.011955 0.036562 -0.013341
7.76322 9.47987 9.79937 -0.049310 0.004265 0.078428
5.18809 10.42330 9.79642 0.014388 0.032271 0.047327
-----------------------------------------------------------------------------------
total drift: 0.002233 -0.010313 -0.027802
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.2972615552 eV
energy without entropy= -112.3030594606 energy(sigma->0) = -112.29919419
d Force = 0.6081904E-03[ 0.501E-03, 0.716E-03] d Energy = 0.6138055E-03-0.562E-05
d Force =-0.8756521E-01[-0.860E-01,-0.891E-01] d Ewald =-0.8756537E-01 0.154E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000614 1 .order -0.000608 -0.000716 -0.000501
(g-gl).g = 0.426E-02 g.g = 0.442E-02 gl.gl = 0.494E-02
g(Force) = 0.442E-02 g(Stress)= 0.000E+00 ortho = 0.514E-03
gamma = 0.86138
trial = 0.14708
opt step = 0.49010 (harmonic = 0.49010) maximal distance =0.00919996
next E = -112.297840 (d E = -0.00119)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 65( 1) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.2439593E-03 (-0.5202397E-01)
number of electron 54.0000027 magnetization 1.9999995
augmentation part 2.4463489 magnetization 0.0644052
free energy = -0.112297010917E+03 energy without entropy= -0.112302808822E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 65( 2) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.9430983E-03 (-0.1184204E-02)
number of electron 54.0000028 magnetization 1.9999995
augmentation part 2.4463131 magnetization 0.0644288
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8729
0.8729
free energy = -0.112297954015E+03 energy without entropy= -0.112303751920E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 65( 3) ---------------------------------------
eigenvalue-minimisations : 280
total energy-change (2. order) : 0.5482902E-06 (-0.2219792E-04)
number of electron 54.0000028 magnetization 1.9999995
augmentation part 2.4463314 magnetization 0.0644294
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1724
0.9666 1.3782
free energy = -0.112297953467E+03 energy without entropy= -0.112303751372E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 65( 4) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) : 0.1903652E-04 (-0.1247606E-04)
number of electron 54.0000028 magnetization 1.9999995
augmentation part 2.4463595 magnetization 0.0644026
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2736
2.1756 0.9823 0.6628
free energy = -0.112297934430E+03 energy without entropy= -0.112303732335E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 65( 5) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.4474125E-04 (-0.3737811E-05)
number of electron 54.0000028 magnetization 1.9999995
augmentation part 2.4463659 magnetization 0.0643915
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1689
2.2748 0.8864 0.8864 0.6279
free energy = -0.112297979171E+03 energy without entropy= -0.112303777077E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 65( 6) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.1616457E-04 (-0.3816213E-06)
number of electron 54.0000028 magnetization 1.9999995
augmentation part 2.4463716 magnetization 0.0643900
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2444
2.4143 1.2407 1.2407 0.6965 0.6300
free energy = -0.112297995336E+03 energy without entropy= -0.112303793241E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 65( 7) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.2038937E-04 (-0.2829089E-06)
number of electron 54.0000028 magnetization 1.9999995
augmentation part 2.4463706 magnetization 0.0643901
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1898
2.4407 1.3230 1.3230 0.7251 0.7251 0.6022
free energy = -0.112298015725E+03 energy without entropy= -0.112303813631E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 65( 8) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.8794852E-05 (-0.5366454E-07)
number of electron 54.0000028 magnetization 1.9999995
augmentation part 2.4463706 magnetization 0.0643901
free energy = -0.112298024520E+03 energy without entropy= -0.112303822426E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.0512 2 -59.0225 3 -58.9050 4 -59.6441 5 -59.6495
6 -59.7540 7 -42.8194 8 -42.3492 9 -42.3249 10 -41.9208
11 -41.9830 12 -41.8641 13 -41.8855 14 -41.8741 15 -41.9826
16 -41.9855 17 -42.0639 18 -41.9695 19 -80.4926 20 -80.4957
21 -80.5736
E-fermi : -4.4262 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 -25.6187 1.00000
2 -25.0308 1.00000
3 -24.9805 1.00000
4 -18.9761 1.00000
5 -17.3114 1.00000
6 -16.8038 1.00000
7 -16.5744 1.00000
8 -14.1410 1.00000
9 -13.2313 1.00000
10 -11.9714 1.00000
11 -11.7415 1.00000
12 -11.2796 1.00000
13 -11.1434 1.00000
14 -10.9089 1.00000
15 -10.8261 1.00000
16 -10.6847 1.00000
17 -10.6448 1.00000
18 -10.4575 1.00000
19 -10.3996 1.00000
20 -8.3825 1.00000
21 -7.6880 1.00000
22 -7.4388 1.00000
23 -7.1697 1.00000
24 -7.0404 1.00000
25 -6.9860 1.00000
26 -6.4419 1.00000
27 -5.4614 1.00000
28 -4.5946 1.00000
29 -1.0998 -0.00000
30 -0.5490 -0.00000
31 -0.3661 -0.00000
32 -0.3103 -0.00000
33 -0.0929 -0.00000
34 0.0022 -0.00000
35 0.0877 -0.00000
36 0.1619 -0.00000
37 0.2285 -0.00000
38 0.2365 -0.00000
39 0.2882 -0.00000
40 0.3301 -0.00000
41 0.3594 -0.00000
42 0.3834 -0.00000
43 0.4120 -0.00000
44 0.4790 -0.00000
45 0.4998 -0.00000
46 0.5197 -0.00000
47 0.5679 -0.00000
48 0.5794 -0.00000
49 0.6168 -0.00000
50 0.6291 -0.00000
51 0.6676 -0.00000
52 0.6852 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5061 1.00000
2 -24.9187 1.00000
3 -24.8730 1.00000
4 -18.5786 1.00000
5 -17.2771 1.00000
6 -16.7745 1.00000
7 -16.5476 1.00000
8 -13.6653 1.00000
9 -13.1061 1.00000
10 -11.8995 1.00000
11 -11.6700 1.00000
12 -11.0347 1.00000
13 -10.9637 1.00000
14 -10.8814 1.00000
15 -10.7940 1.00000
16 -10.6613 1.00000
17 -10.6193 1.00000
18 -10.3725 1.00000
19 -10.1366 1.00000
20 -8.0914 1.00000
21 -7.6152 1.00000
22 -7.2906 1.00000
23 -7.0965 1.00000
24 -6.8652 1.00000
25 -6.8381 1.00000
26 -6.3894 1.00000
27 -2.9451 -0.00000
28 -2.8941 -0.00000
29 -0.8147 -0.00000
30 -0.4713 -0.00000
31 -0.2545 -0.00000
32 -0.1884 -0.00000
33 -0.0476 -0.00000
34 0.1074 -0.00000
35 0.1695 -0.00000
36 0.1841 -0.00000
37 0.2776 -0.00000
38 0.2912 -0.00000
39 0.3385 -0.00000
40 0.3936 -0.00000
41 0.4226 -0.00000
42 0.4505 -0.00000
43 0.4878 -0.00000
44 0.5232 -0.00000
45 0.5386 -0.00000
46 0.5771 -0.00000
47 0.5908 -0.00000
48 0.6162 -0.00000
49 0.6592 -0.00000
50 0.6824 -0.00000
51 0.6922 -0.00000
52 0.7243 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.691 27.480 0.001 0.001 0.001 0.001 0.002 0.002
27.480 38.355 0.001 0.002 0.001 0.002 0.003 0.003
0.001 0.001 4.368 0.003 0.000 8.148 0.005 0.001
0.001 0.002 0.003 4.370 0.000 0.005 8.152 0.001
0.001 0.001 0.000 0.000 4.366 0.001 0.001 8.145
0.001 0.002 8.148 0.005 0.001 15.211 0.010 0.001
0.002 0.003 0.005 8.152 0.001 0.010 15.218 0.001
0.002 0.003 0.001 0.001 8.145 0.001 0.001 15.206
pseudopotential strength for first ion, spin component: 2
19.621 27.383 -0.012 -0.019 -0.003 -0.023 -0.036 -0.005
27.383 38.220 -0.017 -0.026 -0.004 -0.032 -0.049 -0.007
-0.012 -0.017 4.339 -0.005 -0.002 8.095 -0.009 -0.003
-0.019 -0.026 -0.005 4.334 -0.002 -0.009 8.086 -0.003
-0.003 -0.004 -0.002 -0.002 4.342 -0.003 -0.003 8.101
-0.023 -0.032 8.095 -0.009 -0.003 15.113 -0.017 -0.006
-0.036 -0.049 -0.009 8.086 -0.003 -0.017 15.097 -0.005
-0.005 -0.007 -0.003 -0.003 8.101 -0.006 -0.005 15.123
total augmentation occupancy for first ion, spin component: 1
10.162 -5.298 -1.716 -2.407 -0.297 0.622 0.862 0.102
-5.298 3.084 1.162 1.626 0.192 -0.371 -0.511 -0.056
-1.716 1.162 4.909 -1.100 -0.399 -1.550 0.444 0.172
-2.407 1.626 -1.100 3.446 -0.437 0.445 -0.972 0.169
-0.297 0.192 -0.399 -0.437 5.455 0.172 0.168 -1.767
0.622 -0.371 -1.550 0.445 0.172 0.521 -0.161 -0.066
0.862 -0.511 0.444 -0.972 0.168 -0.161 0.309 -0.061
0.102 -0.056 0.172 0.169 -1.767 -0.066 -0.061 0.599
total augmentation occupancy for first ion, spin component: 2
0.600 -0.397 -0.010 -0.031 -0.007 -0.014 -0.017 -0.003
-0.397 0.360 0.168 0.268 0.048 -0.008 -0.016 -0.003
-0.010 0.168 0.289 0.267 0.046 -0.055 -0.010 0.000
-0.031 0.268 0.267 0.516 0.068 -0.011 -0.060 -0.001
-0.007 0.048 0.046 0.068 0.129 -0.000 -0.002 -0.049
-0.014 -0.008 -0.055 -0.011 -0.000 0.016 -0.004 -0.002
-0.017 -0.016 -0.010 -0.060 -0.002 -0.004 0.011 -0.002
-0.003 -0.003 0.000 -0.001 -0.049 -0.002 -0.002 0.019
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1583.34805 1393.12011 267.98466 163.64370 -379.24624 -292.68326
Hartree 2087.27509 1939.41809 1127.52983 84.76407 -312.74549 -240.25551
E(xc) -214.34454 -214.24464 -215.07420 0.36495 0.05265 0.11466
Local -4225.33131 -3888.71758 -1980.85794 -238.06173 691.19619 531.00555
n-local -86.49317 -90.15851 -95.76193 1.01469 -1.38769 -3.55828
augment 13.39377 14.19243 16.02996 -0.37159 0.10368 0.88632
Kinetic 838.15448 842.30069 875.80408 -11.16907 2.09302 4.40455
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0534984 -3.1452528 -3.4014103 0.1850243 0.0661166 -0.0859524
in kB -0.4076872 -0.4199377 -0.4541385 0.0247035 0.0088275 -0.0114759
external PRESSURE = -0.4272545 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.402E+02 -.608E+02 -.114E+03 0.401E+02 0.615E+02 0.115E+03 -.547E-02 -.645E+00 -.116E+01 0.237E-02 -.649E-03 -.133E-02
0.492E+02 0.115E+03 0.110E+02 -.491E+02 -.118E+03 -.961E+01 -.116E+00 0.286E+01 -.135E+01 0.241E-03 0.117E-03 0.100E-03
-.302E+02 -.787E+02 -.280E+02 0.308E+02 0.802E+02 0.283E+02 -.536E+00 -.147E+01 -.221E+00 0.287E-03 0.515E-03 0.859E-04
0.152E+03 0.113E+03 -.845E+02 -.158E+03 -.116E+03 0.865E+02 0.605E+01 0.220E+01 -.199E+01 -.101E-03 -.124E-02 -.242E-03
-.177E+03 -.106E+03 0.356E+02 0.182E+03 0.111E+03 -.366E+02 -.508E+01 -.457E+01 0.942E+00 0.282E-03 -.118E-02 -.852E-03
0.128E+03 -.163E+03 -.225E+02 -.132E+03 0.168E+03 0.243E+02 0.402E+01 -.532E+01 -.172E+01 0.884E-03 -.341E-03 -.401E-03
0.350E+02 0.242E+02 0.390E+02 -.385E+02 -.262E+02 -.432E+02 0.345E+01 0.201E+01 0.421E+01 0.172E-05 -.353E-05 -.516E-04
0.507E+01 -.521E+02 0.263E+02 -.566E+01 0.567E+02 -.292E+02 0.581E+00 -.459E+01 0.286E+01 0.387E-04 0.931E-05 0.362E-04
-.301E+02 -.931E+01 -.468E+02 0.332E+02 0.964E+01 0.514E+02 -.316E+01 -.339E+00 -.462E+01 -.481E-04 0.556E-04 -.106E-03
0.127E+02 0.735E+02 -.354E+02 -.123E+02 -.788E+02 0.376E+02 -.348E+00 0.523E+01 -.223E+01 0.634E-04 -.126E-03 -.110E-03
0.416E+02 -.197E+02 -.625E+02 -.434E+02 0.231E+02 0.664E+02 0.190E+01 -.342E+01 -.392E+01 0.259E-04 -.308E-03 -.879E-04
0.638E+02 0.241E+02 0.377E+02 -.675E+02 -.241E+02 -.419E+02 0.368E+01 0.760E-01 0.424E+01 0.127E-03 -.234E-03 -.474E-04
-.800E+02 0.176E+02 0.338E+01 0.851E+02 -.201E+02 -.328E+01 -.506E+01 0.257E+01 -.114E+00 -.109E-03 -.489E-04 -.199E-03
-.198E+02 -.431E+02 0.630E+02 0.192E+02 0.458E+02 -.679E+02 0.542E+00 -.270E+01 0.490E+01 0.224E-03 -.306E-03 0.248E-04
-.276E+02 -.573E+02 -.438E+02 0.275E+02 0.611E+02 0.479E+02 0.146E+00 -.372E+01 -.415E+01 0.237E-03 -.232E-03 -.301E-03
0.791E+02 -.476E+01 0.207E+01 -.845E+02 0.325E+01 -.231E+01 0.541E+01 0.150E+01 0.218E+00 -.151E-03 -.198E-03 -.721E-04
0.575E+01 -.445E+02 -.639E+02 -.459E+01 0.461E+02 0.691E+02 -.115E+01 -.163E+01 -.522E+01 0.203E-03 0.135E-04 0.725E-04
0.797E+01 -.704E+02 0.383E+02 -.720E+01 0.748E+02 -.417E+02 -.767E+00 -.438E+01 0.345E+01 0.271E-03 0.146E-03 -.246E-03
-.996E+02 0.194E+03 -.447E+02 0.127E+03 -.215E+03 0.387E+02 -.274E+02 0.218E+02 0.591E+01 0.127E-02 -.103E-02 -.946E-03
-.129E+03 0.122E+03 0.871E+02 0.130E+03 -.154E+03 -.101E+03 -.106E+01 0.318E+02 0.137E+02 0.172E-02 -.738E-03 0.174E-03
0.719E+02 -.264E+02 0.160E+03 -.720E+02 0.115E+02 -.189E+03 0.189E+00 0.149E+02 0.288E+02 0.336E-02 -.855E-03 -.167E-02
-----------------------------------------------------------------------------------------------
0.188E+02 -.522E+02 -.426E+02 -.426E-13 0.000E+00 -.284E-13 -.188E+02 0.522E+02 0.426E+02 0.112E-01 -.663E-02 -.617E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.37572 9.66472 10.67815 -0.025576 0.024775 -0.028972
23.59366 9.89872 9.27572 -0.013764 0.016347 0.004400
24.16337 11.01795 9.64379 0.020070 0.026827 0.027057
4.65043 7.74339 11.48770 -0.024216 0.004865 -0.041379
8.76843 10.48781 9.67442 -0.022387 -0.037528 0.001599
4.37454 11.51986 10.22137 -0.026305 -0.015942 0.006459
22.94775 9.53600 8.48056 -0.003135 -0.023317 -0.018777
24.04928 11.95056 9.06801 -0.009263 -0.015406 -0.002655
24.78321 11.09137 10.54457 0.005457 -0.007866 -0.004023
4.71814 6.73557 11.91931 0.001516 -0.007568 0.009978
4.28227 8.43640 12.26452 0.016411 -0.025050 0.005179
3.92875 7.73115 10.65516 -0.015143 -0.002992 0.002531
9.74906 9.99165 9.69689 0.019298 0.007533 -0.007922
8.65796 11.01810 8.71544 -0.028433 -0.002216 -0.003421
8.72534 11.22063 10.49815 0.017283 0.015572 -0.022425
3.31507 11.22171 10.18000 0.009600 -0.009952 -0.016646
4.61066 11.83134 11.25247 0.010068 0.022431 -0.003356
4.52774 12.37670 9.54684 0.006496 -0.014128 0.003672
5.95116 8.10442 11.01805 -0.005734 0.036789 -0.007203
7.76194 9.48027 9.80581 0.012742 0.018030 0.047404
5.19092 10.42772 9.79405 0.055014 -0.011206 0.048500
-----------------------------------------------------------------------------------
total drift: -0.000140 -0.006444 -0.024100
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.2980245202 eV
energy without entropy= -112.3038224255 energy(sigma->0) = -112.29995716
d Force = 0.7591726E-03[ 0.350E-03, 0.117E-02] d Energy = 0.7629650E-03-0.379E-05
d Force =-0.1923103E+00[-0.184E+00,-0.201E+00] d Ewald =-0.1923118E+00 0.149E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 66( 1) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.1006408E-03 (-0.9612733E-02)
number of electron 54.0000023 magnetization 1.9999995
augmentation part 2.4463604 magnetization 0.0643587
free energy = -0.112297915085E+03 energy without entropy= -0.112303712990E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 66( 2) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.1856949E-03 (-0.2242887E-03)
number of electron 54.0000023 magnetization 1.9999995
augmentation part 2.4463221 magnetization 0.0643719
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8476
0.8476
free energy = -0.112298100779E+03 energy without entropy= -0.112303898685E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 66( 3) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.2133791E-05 (-0.4957704E-05)
number of electron 54.0000023 magnetization 1.9999995
augmentation part 2.4463221 magnetization 0.0643719
free energy = -0.112298102913E+03 energy without entropy= -0.112303900819E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.0507 2 -59.0242 3 -58.9047 4 -59.6450 5 -59.6504
6 -59.7521 7 -42.8141 8 -42.3514 9 -42.3267 10 -41.9224
11 -41.9819 12 -41.8578 13 -41.8856 14 -41.8762 15 -41.9842
16 -41.9810 17 -42.0665 18 -41.9739 19 -80.4945 20 -80.4966
21 -80.5728
E-fermi : -4.4246 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 -25.6202 1.00000
2 -25.0324 1.00000
3 -24.9816 1.00000
4 -18.9724 1.00000
5 -17.3126 1.00000
6 -16.8037 1.00000
7 -16.5749 1.00000
8 -14.1407 1.00000
9 -13.2319 1.00000
10 -11.9733 1.00000
11 -11.7426 1.00000
12 -11.2786 1.00000
13 -11.1420 1.00000
14 -10.9094 1.00000
15 -10.8277 1.00000
16 -10.6858 1.00000
17 -10.6434 1.00000
18 -10.4544 1.00000
19 -10.3992 1.00000
20 -8.3831 1.00000
21 -7.6890 1.00000
22 -7.4380 1.00000
23 -7.1725 1.00000
24 -7.0379 1.00000
25 -6.9851 1.00000
26 -6.4426 1.00000
27 -5.4660 1.00000
28 -4.5930 1.00000
29 -1.1031 -0.00000
30 -0.5485 -0.00000
31 -0.3668 -0.00000
32 -0.3111 -0.00000
33 -0.0931 -0.00000
34 0.0025 -0.00000
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52 0.6815 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5075 1.00000
2 -24.9201 1.00000
3 -24.8744 1.00000
4 -18.5752 1.00000
5 -17.2782 1.00000
6 -16.7744 1.00000
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18 -10.3719 1.00000
19 -10.1342 1.00000
20 -8.0921 1.00000
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50 0.6808 -0.00000
51 0.6918 -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
19.691 27.480 0.001 0.001 0.001 0.001 0.002 0.002
27.480 38.355 0.001 0.002 0.001 0.002 0.003 0.003
0.001 0.001 4.368 0.003 0.000 8.148 0.005 0.001
0.001 0.002 0.003 4.370 0.000 0.005 8.152 0.001
0.001 0.001 0.000 0.000 4.366 0.001 0.001 8.145
0.001 0.002 8.148 0.005 0.001 15.211 0.010 0.001
0.002 0.003 0.005 8.152 0.001 0.010 15.218 0.001
0.002 0.003 0.001 0.001 8.145 0.001 0.001 15.206
pseudopotential strength for first ion, spin component: 2
19.621 27.383 -0.012 -0.019 -0.003 -0.023 -0.036 -0.005
27.383 38.220 -0.017 -0.026 -0.004 -0.033 -0.049 -0.007
-0.012 -0.017 4.339 -0.005 -0.002 8.095 -0.009 -0.003
-0.019 -0.026 -0.005 4.334 -0.002 -0.009 8.086 -0.003
-0.003 -0.004 -0.002 -0.002 4.342 -0.003 -0.003 8.101
-0.023 -0.033 8.095 -0.009 -0.003 15.113 -0.017 -0.006
-0.036 -0.049 -0.009 8.086 -0.003 -0.017 15.097 -0.005
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total augmentation occupancy for first ion, spin component: 1
10.171 -5.303 -1.719 -2.410 -0.279 0.623 0.863 0.095
-5.303 3.088 1.164 1.628 0.181 -0.372 -0.511 -0.052
-1.719 1.164 4.913 -1.101 -0.399 -1.552 0.444 0.172
-2.410 1.628 -1.101 3.448 -0.441 0.445 -0.973 0.170
-0.279 0.181 -0.399 -0.441 5.457 0.172 0.169 -1.768
0.623 -0.372 -1.552 0.445 0.172 0.522 -0.161 -0.066
0.863 -0.511 0.444 -0.973 0.169 -0.161 0.310 -0.062
0.095 -0.052 0.172 0.170 -1.768 -0.066 -0.062 0.599
total augmentation occupancy for first ion, spin component: 2
0.600 -0.397 -0.010 -0.031 -0.007 -0.014 -0.017 -0.003
-0.397 0.360 0.168 0.268 0.048 -0.008 -0.016 -0.003
-0.010 0.168 0.289 0.266 0.045 -0.055 -0.010 0.000
-0.031 0.268 0.266 0.516 0.067 -0.011 -0.060 -0.001
-0.007 0.048 0.045 0.067 0.129 -0.000 -0.001 -0.049
-0.014 -0.008 -0.055 -0.011 -0.000 0.016 -0.004 -0.002
-0.017 -0.016 -0.010 -0.060 -0.001 -0.004 0.011 -0.002
-0.003 -0.003 0.000 -0.001 -0.049 -0.002 -0.002 0.019
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1583.12251 1393.50413 267.90347 163.33857 -380.00198 -292.75243
Hartree 2087.18300 1939.67945 1127.43524 84.70211 -313.17069 -240.07321
E(xc) -214.34566 -214.24408 -215.07467 0.36379 0.05116 0.11478
Local -4225.04550 -3889.35340 -1980.67472 -237.75056 692.30941 530.83514
n-local -86.48726 -90.14681 -95.75482 1.01511 -1.39743 -3.57596
augment 13.39643 14.19286 16.02973 -0.36960 0.10739 0.88926
Kinetic 838.19173 842.24551 875.80665 -11.13227 2.17359 4.43905
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0405971 -3.1781831 -3.3849629 0.1671510 0.0714274 -0.1233681
in kB -0.4059646 -0.4243344 -0.4519426 0.0223171 0.0095366 -0.0164715
external PRESSURE = -0.4274139 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.396E+02 -.608E+02 -.114E+03 0.397E+02 0.615E+02 0.115E+03 -.663E-01 -.629E+00 -.115E+01 -.327E-02 -.255E-02 -.331E-02
0.492E+02 0.115E+03 0.109E+02 -.491E+02 -.118E+03 -.951E+01 -.112E+00 0.287E+01 -.136E+01 0.239E-02 0.594E-02 -.223E-02
-.302E+02 -.786E+02 -.279E+02 0.307E+02 0.801E+02 0.282E+02 -.542E+00 -.148E+01 -.218E+00 -.152E-02 -.267E-02 -.364E-02
0.152E+03 0.114E+03 -.845E+02 -.158E+03 -.116E+03 0.864E+02 0.605E+01 0.221E+01 -.200E+01 -.668E-02 0.482E-02 -.111E-02
-.177E+03 -.106E+03 0.359E+02 0.182E+03 0.111E+03 -.368E+02 -.508E+01 -.458E+01 0.957E+00 0.532E-02 -.235E-02 -.836E-03
0.128E+03 -.163E+03 -.225E+02 -.132E+03 0.168E+03 0.242E+02 0.402E+01 -.532E+01 -.173E+01 -.591E-02 -.658E-02 0.233E-02
0.350E+02 0.242E+02 0.390E+02 -.384E+02 -.262E+02 -.432E+02 0.344E+01 0.201E+01 0.421E+01 0.528E-03 0.829E-03 0.184E-03
0.507E+01 -.521E+02 0.263E+02 -.567E+01 0.567E+02 -.292E+02 0.581E+00 -.459E+01 0.286E+01 0.672E-05 -.409E-03 -.159E-03
-.301E+02 -.930E+01 -.468E+02 0.333E+02 0.963E+01 0.514E+02 -.317E+01 -.338E+00 -.462E+01 -.146E-05 -.654E-04 -.857E-04
0.127E+02 0.735E+02 -.353E+02 -.123E+02 -.788E+02 0.376E+02 -.348E+00 0.523E+01 -.222E+01 -.107E-02 0.115E-02 0.237E-03
0.416E+02 -.197E+02 -.624E+02 -.435E+02 0.231E+02 0.664E+02 0.190E+01 -.342E+01 -.392E+01 -.933E-04 0.311E-03 -.152E-02
0.637E+02 0.240E+02 0.377E+02 -.674E+02 -.241E+02 -.419E+02 0.367E+01 0.708E-01 0.424E+01 -.193E-03 0.893E-03 0.778E-03
-.800E+02 0.176E+02 0.344E+01 0.851E+02 -.202E+02 -.334E+01 -.506E+01 0.257E+01 -.112E+00 0.415E-03 0.114E-02 -.220E-03
-.198E+02 -.430E+02 0.631E+02 0.192E+02 0.457E+02 -.680E+02 0.549E+00 -.269E+01 0.490E+01 0.278E-02 -.989E-04 0.415E-03
-.277E+02 -.574E+02 -.438E+02 0.275E+02 0.611E+02 0.479E+02 0.139E+00 -.372E+01 -.414E+01 0.569E-03 -.172E-02 -.483E-03
0.791E+02 -.468E+01 0.204E+01 -.845E+02 0.317E+01 -.227E+01 0.541E+01 0.151E+01 0.214E+00 -.166E-02 -.105E-02 0.756E-03
0.579E+01 -.445E+02 -.639E+02 -.462E+01 0.461E+02 0.691E+02 -.115E+01 -.163E+01 -.523E+01 -.687E-03 -.567E-03 0.237E-02
0.803E+01 -.705E+02 0.383E+02 -.726E+01 0.748E+02 -.417E+02 -.762E+00 -.439E+01 0.345E+01 0.118E-03 0.109E-04 -.100E-02
-.995E+02 0.194E+03 -.447E+02 0.127E+03 -.215E+03 0.387E+02 -.275E+02 0.218E+02 0.592E+01 -.139E-01 -.344E-02 -.125E-01
-.129E+03 0.122E+03 0.867E+02 0.130E+03 -.154E+03 -.100E+03 -.112E+01 0.318E+02 0.137E+02 0.268E-01 -.440E-03 -.763E-01
0.716E+02 -.264E+02 0.160E+03 -.716E+02 0.115E+02 -.189E+03 0.982E-01 0.149E+02 0.289E+02 -.251E-01 -.595E-01 0.219E-01
-----------------------------------------------------------------------------------------------
0.190E+02 -.521E+02 -.425E+02 -.711E-13 0.711E-14 -.853E-13 -.190E+02 0.521E+02 0.426E+02 -.212E-01 -.663E-01 -.744E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.37512 9.66488 10.67901 -0.042156 0.037842 -0.024490
23.59350 9.89821 9.27630 -0.008920 0.043796 -0.003578
24.16341 11.01824 9.64385 0.003662 -0.007696 0.018351
4.65096 7.74278 11.48804 -0.039253 0.004371 -0.058821
8.76799 10.48800 9.67454 -0.029813 -0.049997 0.002602
4.37517 11.52056 10.22071 -0.045820 -0.024829 0.007283
22.94771 9.53584 8.48008 0.006571 -0.018281 -0.004210
24.04936 11.95073 9.06825 -0.011002 -0.013059 -0.006930
24.78321 11.09145 10.54431 0.010321 -0.006469 0.003933
4.71877 6.73446 11.91864 0.000484 -0.003666 0.011037
4.28161 8.43553 12.26462 0.022227 -0.027066 0.008089
3.92919 7.73136 10.65485 -0.005465 -0.006683 0.013919
9.74801 9.99078 9.69648 0.022875 0.011131 -0.009909
8.65606 11.01703 8.71512 -0.026803 -0.001917 -0.004171
8.72633 11.22163 10.49751 0.015765 0.016374 -0.020225
3.31592 11.22109 10.18004 0.011420 -0.004937 -0.019777
4.61070 11.83131 11.25159 0.015534 0.029697 0.011642
4.52728 12.37780 9.54691 0.007425 -0.008888 -0.002051
5.95159 8.10433 11.01854 -0.012821 0.037832 -0.004830
7.76140 9.48045 9.80857 0.036208 0.023766 0.031189
5.19214 10.42962 9.79303 0.069562 -0.031322 0.050947
-----------------------------------------------------------------------------------
total drift: -0.003560 -0.009962 -0.028001
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.2981029132 eV
energy without entropy= -112.3039008186 energy(sigma->0) = -112.30003555
d Force = 0.6595943E-04[-0.182E-04, 0.150E-03] d Energy = 0.7839304E-04-0.124E-04
d Force =-0.7728760E-01[-0.758E-01,-0.788E-01] d Ewald =-0.7728771E-01 0.110E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 67( 1) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2463219E-03 (-0.6483983E-02)
number of electron 54.0000021 magnetization 1.9999994
augmentation part 2.4465792 magnetization 0.0643046
free energy = -0.112298347101E+03 energy without entropy= -0.112304145007E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 67( 2) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1243647E-03 (-0.1440941E-03)
number of electron 54.0000021 magnetization 1.9999994
augmentation part 2.4466668 magnetization 0.0642919
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9205
0.9205
free energy = -0.112298471466E+03 energy without entropy= -0.112304269371E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 67( 3) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) : 0.2448132E-07 (-0.4306900E-05)
number of electron 54.0000021 magnetization 1.9999994
augmentation part 2.4466668 magnetization 0.0642919
free energy = -0.112298471442E+03 energy without entropy= -0.112304269347E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.0480 2 -59.0256 3 -58.9051 4 -59.6458 5 -59.6499
6 -59.7527 7 -42.8095 8 -42.3515 9 -42.3298 10 -41.9178
11 -41.9805 12 -41.8653 13 -41.8837 14 -41.8726 15 -41.9801
16 -41.9887 17 -42.0657 18 -41.9726 19 -80.4929 20 -80.4968
21 -80.5775
E-fermi : -4.4203 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 -25.6236 1.00000
2 -25.0365 1.00000
3 -24.9829 1.00000
4 -18.9726 1.00000
5 -17.3146 1.00000
6 -16.8070 1.00000
7 -16.5732 1.00000
8 -14.1394 1.00000
9 -13.2332 1.00000
10 -11.9759 1.00000
11 -11.7437 1.00000
12 -11.2779 1.00000
13 -11.1437 1.00000
14 -10.9107 1.00000
15 -10.8277 1.00000
16 -10.6861 1.00000
17 -10.6471 1.00000
18 -10.4554 1.00000
19 -10.3980 1.00000
20 -8.3819 1.00000
21 -7.6898 1.00000
22 -7.4391 1.00000
23 -7.1727 1.00000
24 -7.0379 1.00000
25 -6.9859 1.00000
26 -6.4445 1.00000
27 -5.4660 1.00000
28 -4.5887 1.00000
29 -1.1036 -0.00000
30 -0.5472 -0.00000
31 -0.3665 -0.00000
32 -0.3103 -0.00000
33 -0.0942 -0.00000
34 0.0027 -0.00000
35 0.0858 -0.00000
36 0.1623 -0.00000
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38 0.2346 -0.00000
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41 0.3553 -0.00000
42 0.3828 -0.00000
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44 0.4757 -0.00000
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46 0.5154 -0.00000
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48 0.5763 -0.00000
49 0.6171 -0.00000
50 0.6291 -0.00000
51 0.6639 -0.00000
52 0.6843 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5110 1.00000
2 -24.9245 1.00000
3 -24.8755 1.00000
4 -18.5756 1.00000
5 -17.2802 1.00000
6 -16.7778 1.00000
7 -16.5464 1.00000
8 -13.6633 1.00000
9 -13.1084 1.00000
10 -11.9041 1.00000
11 -11.6723 1.00000
12 -11.0349 1.00000
13 -10.9618 1.00000
14 -10.8834 1.00000
15 -10.7955 1.00000
16 -10.6627 1.00000
17 -10.6214 1.00000
18 -10.3708 1.00000
19 -10.1355 1.00000
20 -8.0911 1.00000
21 -7.6172 1.00000
22 -7.2913 1.00000
23 -7.0997 1.00000
24 -6.8652 1.00000
25 -6.8354 1.00000
26 -6.3919 1.00000
27 -2.9476 -0.00000
28 -2.8875 -0.00000
29 -0.8181 -0.00000
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31 -0.2534 -0.00000
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48 0.6138 -0.00000
49 0.6575 -0.00000
50 0.6805 -0.00000
51 0.6930 -0.00000
52 0.7229 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.691 27.480 0.001 0.001 0.001 0.001 0.002 0.002
27.480 38.355 0.001 0.002 0.001 0.002 0.003 0.002
0.001 0.001 4.368 0.003 0.000 8.148 0.005 0.001
0.001 0.002 0.003 4.370 0.000 0.005 8.152 0.001
0.001 0.001 0.000 0.000 4.366 0.001 0.001 8.145
0.001 0.002 8.148 0.005 0.001 15.212 0.010 0.001
0.002 0.003 0.005 8.152 0.001 0.010 15.219 0.001
0.002 0.002 0.001 0.001 8.145 0.001 0.001 15.206
pseudopotential strength for first ion, spin component: 2
19.621 27.383 -0.012 -0.019 -0.003 -0.023 -0.036 -0.005
27.383 38.220 -0.017 -0.026 -0.004 -0.032 -0.050 -0.007
-0.012 -0.017 4.339 -0.005 -0.002 8.095 -0.009 -0.003
-0.019 -0.026 -0.005 4.334 -0.002 -0.009 8.086 -0.003
-0.003 -0.004 -0.002 -0.002 4.342 -0.003 -0.003 8.101
-0.023 -0.032 8.095 -0.009 -0.003 15.113 -0.017 -0.006
-0.036 -0.050 -0.009 8.086 -0.003 -0.017 15.097 -0.005
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total augmentation occupancy for first ion, spin component: 1
10.190 -5.315 -1.713 -2.418 -0.282 0.621 0.866 0.096
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-1.713 1.160 4.922 -1.106 -0.405 -1.555 0.446 0.174
-2.418 1.633 -1.106 3.453 -0.435 0.447 -0.974 0.168
-0.282 0.182 -0.405 -0.435 5.467 0.174 0.167 -1.771
0.621 -0.371 -1.555 0.447 0.174 0.523 -0.162 -0.067
0.866 -0.513 0.446 -0.974 0.167 -0.162 0.310 -0.061
0.096 -0.053 0.174 0.168 -1.771 -0.067 -0.061 0.600
total augmentation occupancy for first ion, spin component: 2
0.601 -0.397 -0.010 -0.031 -0.007 -0.014 -0.017 -0.003
-0.397 0.360 0.167 0.268 0.047 -0.008 -0.015 -0.003
-0.010 0.167 0.289 0.266 0.045 -0.055 -0.010 0.000
-0.031 0.268 0.266 0.516 0.066 -0.011 -0.060 -0.001
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-0.003 -0.003 0.000 -0.001 -0.049 -0.002 -0.002 0.019
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1583.77459 1393.75318 267.52721 163.31313 -380.76137 -292.46516
Hartree 2087.56793 1939.91101 1127.29585 84.75856 -313.52466 -239.94065
E(xc) -214.35127 -214.24986 -215.08088 0.36461 0.05045 0.11428
Local -4226.02603 -3889.85311 -1980.20111 -237.78175 693.35414 530.42589
n-local -86.47942 -90.14497 -95.75836 0.99624 -1.41315 -3.56679
augment 13.39702 14.19595 16.03409 -0.36792 0.11200 0.88951
Kinetic 838.18688 842.25818 875.87117 -11.10659 2.23978 4.42818
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9861477 -3.1854766 -3.3678979 0.1762857 0.0571855 -0.1147422
in kB -0.3986948 -0.4253082 -0.4496641 0.0235367 0.0076351 -0.0153198
external PRESSURE = -0.4245557 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.395E+02 -.607E+02 -.114E+03 0.395E+02 0.614E+02 0.115E+03 -.279E-01 -.649E+00 -.113E+01 -.295E-02 -.321E-02 -.488E-02
0.493E+02 0.115E+03 0.109E+02 -.492E+02 -.118E+03 -.951E+01 -.112E+00 0.287E+01 -.137E+01 0.141E-02 0.175E-02 -.359E-02
-.302E+02 -.786E+02 -.279E+02 0.307E+02 0.801E+02 0.281E+02 -.551E+00 -.148E+01 -.222E+00 0.112E-02 0.106E-02 -.270E-02
0.152E+03 0.114E+03 -.844E+02 -.158E+03 -.116E+03 0.863E+02 0.605E+01 0.221E+01 -.198E+01 -.332E-02 0.262E-02 0.113E-02
-.177E+03 -.106E+03 0.361E+02 0.182E+03 0.111E+03 -.371E+02 -.508E+01 -.457E+01 0.968E+00 0.365E-02 -.531E-03 -.132E-02
0.128E+03 -.163E+03 -.224E+02 -.132E+03 0.168E+03 0.241E+02 0.404E+01 -.531E+01 -.172E+01 -.416E-02 -.210E-02 -.282E-03
0.349E+02 0.242E+02 0.390E+02 -.384E+02 -.262E+02 -.432E+02 0.344E+01 0.200E+01 0.420E+01 0.433E-03 0.399E-03 0.909E-05
0.508E+01 -.521E+02 0.264E+02 -.567E+01 0.567E+02 -.292E+02 0.582E+00 -.459E+01 0.287E+01 0.265E-03 -.191E-03 -.111E-03
-.301E+02 -.930E+01 -.468E+02 0.333E+02 0.963E+01 0.514E+02 -.317E+01 -.338E+00 -.462E+01 0.186E-03 0.157E-03 -.955E-04
0.126E+02 0.735E+02 -.353E+02 -.123E+02 -.787E+02 0.375E+02 -.351E+00 0.522E+01 -.222E+01 -.832E-03 0.102E-02 0.386E-03
0.416E+02 -.196E+02 -.625E+02 -.435E+02 0.230E+02 0.664E+02 0.190E+01 -.342E+01 -.392E+01 -.589E-03 0.528E-03 -.973E-03
0.638E+02 0.240E+02 0.377E+02 -.674E+02 -.241E+02 -.420E+02 0.367E+01 0.685E-01 0.424E+01 -.102E-02 0.106E-02 -.485E-03
-.800E+02 0.177E+02 0.349E+01 0.851E+02 -.202E+02 -.339E+01 -.506E+01 0.257E+01 -.109E+00 0.571E-04 0.695E-03 -.212E-03
-.197E+02 -.430E+02 0.631E+02 0.191E+02 0.457E+02 -.680E+02 0.554E+00 -.269E+01 0.490E+01 0.188E-02 0.100E-03 0.181E-03
-.277E+02 -.574E+02 -.437E+02 0.276E+02 0.611E+02 0.478E+02 0.131E+00 -.373E+01 -.413E+01 -.519E-04 -.135E-02 -.497E-03
0.792E+02 -.462E+01 0.204E+01 -.846E+02 0.310E+01 -.227E+01 0.541E+01 0.151E+01 0.213E+00 -.103E-02 -.285E-03 0.397E-03
0.580E+01 -.445E+02 -.639E+02 -.463E+01 0.461E+02 0.691E+02 -.116E+01 -.163E+01 -.523E+01 -.151E-02 -.303E-03 -.183E-03
0.806E+01 -.705E+02 0.383E+02 -.729E+01 0.748E+02 -.417E+02 -.761E+00 -.439E+01 0.344E+01 -.337E-03 -.857E-03 0.380E-04
-.994E+02 0.194E+03 -.448E+02 0.127E+03 -.215E+03 0.389E+02 -.275E+02 0.218E+02 0.589E+01 -.103E-01 -.131E-01 -.128E-01
-.129E+03 0.122E+03 0.861E+02 0.130E+03 -.154E+03 -.996E+02 -.111E+01 0.318E+02 0.136E+02 0.240E-03 -.110E-01 -.610E-01
0.715E+02 -.267E+02 0.160E+03 -.715E+02 0.120E+02 -.189E+03 0.540E-01 0.148E+02 0.289E+02 -.573E-01 -.213E-01 -.926E-02
-----------------------------------------------------------------------------------------------
0.191E+02 -.520E+02 -.424E+02 0.568E-13 0.711E-14 -.284E-13 -.190E+02 0.521E+02 0.425E+02 -.741E-01 -.449E-01 -.962E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.37418 9.66544 10.67935 -0.020023 0.030152 -0.003927
23.59329 9.89835 9.27668 -0.015648 0.038608 -0.015859
24.16348 11.01837 9.64411 -0.005551 -0.013173 0.007990
4.65089 7.74238 11.48759 -0.024415 -0.004243 -0.035493
8.76731 10.48755 9.67466 -0.013229 -0.029217 0.000430
4.37510 11.52077 10.22032 -0.019871 -0.019699 0.008910
22.94775 9.53550 8.47968 0.016784 -0.010414 0.010843
24.04930 11.95070 9.06835 -0.010399 -0.011945 -0.006820
24.78333 11.09143 10.54417 0.014993 -0.005261 0.012472
4.71923 6.73360 11.91828 -0.002189 0.009494 0.002813
4.28139 8.43457 12.26478 0.022766 -0.029009 0.005316
3.92945 7.73144 10.65478 -0.013196 -0.008758 0.002939
9.74751 9.99028 9.69607 0.019369 0.014644 -0.011802
8.65435 11.01623 8.71483 -0.024256 -0.006966 0.001262
8.72724 11.22256 10.49680 0.014472 0.010942 -0.022557
3.31667 11.22057 10.17983 -0.004593 -0.011308 -0.022224
4.61091 11.83164 11.25108 0.013505 0.029606 0.014661
4.52702 12.37849 9.54694 0.005495 -0.012996 -0.003460
5.95175 8.10470 11.01884 -0.021686 0.030752 -0.005295
7.76143 9.48085 9.81095 0.029140 0.010894 0.025996
5.19384 10.43063 9.79290 0.038531 -0.012103 0.033805
-----------------------------------------------------------------------------------
total drift: -0.002274 -0.009768 -0.032477
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.2984714415 eV
energy without entropy= -112.3042693469 energy(sigma->0) = -112.30040408
d Force = 0.3535916E-03[ 0.280E-03, 0.427E-03] d Energy = 0.3685283E-03-0.149E-04
d Force =-0.5248682E+00[-0.524E+00,-0.526E+00] d Ewald =-0.5248687E+00 0.486E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000369 1 .order -0.000354 -0.000427 -0.000280
(g-gl).g = 0.194E-02 g.g = 0.180E-02 gl.gl = 0.442E-02
g(Force) = 0.180E-02 g(Stress)= 0.000E+00 ortho =-0.124E-03
gamma = 0.43792
trial = 0.24507
opt step = 0.71225 (harmonic = 0.71225) maximal distance =0.00692670
next E = -112.298723 (d E = -0.00062)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 68( 1) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) : 0.1468158E-03 (-0.2369938E-01)
number of electron 54.0000015 magnetization 1.9999994
augmentation part 2.4470965 magnetization 0.0641596
free energy = -0.112298324650E+03 energy without entropy= -0.112304122556E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 68( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.4315034E-03 (-0.5369589E-03)
number of electron 54.0000015 magnetization 1.9999994
augmentation part 2.4472893 magnetization 0.0641438
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9028
0.9028
free energy = -0.112298756154E+03 energy without entropy= -0.112304554059E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 68( 3) ---------------------------------------
eigenvalue-minimisations : 280
total energy-change (2. order) : 0.6237141E-05 (-0.1475019E-04)
number of electron 54.0000015 magnetization 1.9999994
augmentation part 2.4472568 magnetization 0.0641372
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2121
0.9160 1.5081
free energy = -0.112298749917E+03 energy without entropy= -0.112304547822E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 68( 4) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) : 0.1439235E-04 (-0.5615472E-05)
number of electron 54.0000015 magnetization 1.9999994
augmentation part 2.4473450 magnetization 0.0640934
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2699
2.2033 0.9531 0.6532
free energy = -0.112298735524E+03 energy without entropy= -0.112304533430E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 68( 5) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.8297376E-05 (-0.1495630E-05)
number of electron 54.0000015 magnetization 1.9999994
augmentation part 2.4473450 magnetization 0.0640934
free energy = -0.112298743822E+03 energy without entropy= -0.112304541727E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.0401 2 -59.0273 3 -58.9053 4 -59.6468 5 -59.6476
6 -59.7582 7 -42.8020 8 -42.3525 9 -42.3350 10 -41.9099
11 -41.9791 12 -41.8761 13 -41.8762 14 -41.8620 15 -41.9690
16 -42.0069 17 -42.0701 18 -41.9770 19 -80.4899 20 -80.4983
21 -80.5843
E-fermi : -4.4106 XC(G=0): -0.2815 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.6295 1.00000
2 -25.0443 1.00000
3 -24.9842 1.00000
4 -18.9723 1.00000
5 -17.3183 1.00000
6 -16.8145 1.00000
7 -16.5690 1.00000
8 -14.1374 1.00000
9 -13.2357 1.00000
10 -11.9813 1.00000
11 -11.7452 1.00000
12 -11.2768 1.00000
13 -11.1474 1.00000
14 -10.9148 1.00000
15 -10.8279 1.00000
16 -10.6869 1.00000
17 -10.6540 1.00000
18 -10.4573 1.00000
19 -10.3953 1.00000
20 -8.3798 1.00000
21 -7.6914 1.00000
22 -7.4422 1.00000
23 -7.1725 1.00000
24 -7.0377 1.00000
25 -6.9872 1.00000
26 -6.4480 1.00000
27 -5.4659 1.00000
28 -4.5790 1.00000
29 -1.1045 -0.00000
30 -0.5499 -0.00000
31 -0.3609 -0.00000
32 -0.3084 -0.00000
33 -0.0974 -0.00000
34 0.0024 -0.00000
35 0.0868 -0.00000
36 0.1670 -0.00000
37 0.2207 -0.00000
38 0.2406 -0.00000
39 0.2824 -0.00000
40 0.3279 -0.00000
41 0.3588 -0.00000
42 0.3906 -0.00000
43 0.4065 -0.00000
44 0.4706 -0.00000
45 0.4923 -0.00000
46 0.5094 -0.00000
47 0.5644 -0.00000
48 0.5700 -0.00000
49 0.6232 -0.00000
50 0.6307 -0.00000
51 0.6661 -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 -25.5172 1.00000
2 -24.9331 1.00000
3 -24.8768 1.00000
4 -18.5757 1.00000
5 -17.2838 1.00000
6 -16.7853 1.00000
7 -16.5422 1.00000
8 -13.6609 1.00000
9 -13.1114 1.00000
10 -11.9098 1.00000
11 -11.6740 1.00000
12 -11.0386 1.00000
13 -10.9605 1.00000
14 -10.8874 1.00000
15 -10.7953 1.00000
16 -10.6635 1.00000
17 -10.6284 1.00000
18 -10.3680 1.00000
19 -10.1377 1.00000
20 -8.0898 1.00000
21 -7.6198 1.00000
22 -7.2950 1.00000
23 -7.0996 1.00000
24 -6.8665 1.00000
25 -6.8353 1.00000
26 -6.3953 1.00000
27 -2.9473 -0.00000
28 -2.8756 -0.00000
29 -0.8192 -0.00000
30 -0.4790 -0.00000
31 -0.2425 -0.00000
32 -0.1929 -0.00000
33 -0.0496 -0.00000
34 0.1014 -0.00000
35 0.1747 -0.00000
36 0.1811 -0.00000
37 0.2762 -0.00000
38 0.2859 -0.00000
39 0.3395 -0.00000
40 0.3856 -0.00000
41 0.4228 -0.00000
42 0.4473 -0.00000
43 0.4886 -0.00000
44 0.5178 -0.00000
45 0.5356 -0.00000
46 0.5710 -0.00000
47 0.5876 -0.00000
48 0.6149 -0.00000
49 0.6579 -0.00000
50 0.6834 -0.00000
51 0.6947 -0.00000
52 0.7265 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.690 27.479 0.001 0.001 0.001 0.001 0.002 0.002
27.479 38.354 0.001 0.002 0.001 0.002 0.002 0.002
0.001 0.001 4.368 0.003 0.000 8.148 0.005 0.001
0.001 0.002 0.003 4.370 0.000 0.005 8.152 0.001
0.001 0.001 0.000 0.000 4.366 0.001 0.001 8.145
0.001 0.002 8.148 0.005 0.001 15.212 0.010 0.001
0.002 0.002 0.005 8.152 0.001 0.010 15.219 0.001
0.002 0.002 0.001 0.001 8.145 0.001 0.001 15.206
pseudopotential strength for first ion, spin component: 2
19.620 27.382 -0.012 -0.019 -0.003 -0.023 -0.036 -0.005
27.382 38.219 -0.017 -0.027 -0.004 -0.032 -0.050 -0.007
-0.012 -0.017 4.339 -0.005 -0.002 8.096 -0.009 -0.003
-0.019 -0.027 -0.005 4.334 -0.002 -0.009 8.087 -0.003
-0.003 -0.004 -0.002 -0.002 4.342 -0.003 -0.003 8.101
-0.023 -0.032 8.096 -0.009 -0.003 15.114 -0.017 -0.006
-0.036 -0.050 -0.009 8.087 -0.003 -0.017 15.097 -0.005
-0.005 -0.007 -0.003 -0.003 8.101 -0.006 -0.005 15.124
total augmentation occupancy for first ion, spin component: 1
10.229 -5.338 -1.700 -2.434 -0.286 0.616 0.873 0.098
-5.338 3.107 1.151 1.642 0.184 -0.368 -0.517 -0.054
-1.700 1.151 4.939 -1.117 -0.418 -1.562 0.451 0.179
-2.434 1.642 -1.117 3.464 -0.423 0.451 -0.979 0.163
-0.286 0.184 -0.418 -0.423 5.487 0.179 0.163 -1.779
0.616 -0.368 -1.562 0.451 0.179 0.526 -0.163 -0.069
0.873 -0.517 0.451 -0.979 0.163 -0.163 0.312 -0.059
0.098 -0.054 0.179 0.163 -1.779 -0.069 -0.059 0.603
total augmentation occupancy for first ion, spin component: 2
0.601 -0.397 -0.009 -0.031 -0.007 -0.015 -0.017 -0.002
-0.397 0.360 0.167 0.268 0.047 -0.008 -0.015 -0.003
-0.009 0.167 0.288 0.266 0.044 -0.055 -0.010 0.000
-0.031 0.268 0.266 0.518 0.066 -0.011 -0.060 -0.001
-0.007 0.047 0.044 0.066 0.128 -0.000 -0.001 -0.049
-0.015 -0.008 -0.055 -0.011 -0.000 0.016 -0.004 -0.002
-0.017 -0.015 -0.010 -0.060 -0.001 -0.004 0.011 -0.001
-0.002 -0.003 0.000 -0.001 -0.049 -0.002 -0.001 0.019
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1585.00817 1394.22341 266.81694 163.26580 -382.21240 -291.91523
Hartree 2088.28648 1940.35243 1127.03236 84.85818 -314.19380 -239.69391
E(xc) -214.36112 -214.25976 -215.09164 0.36608 0.04917 0.11345
Local -4227.86388 -3890.79997 -1979.30767 -237.83722 695.33841 529.66220
n-local -86.47410 -90.14467 -95.77313 0.95705 -1.44011 -3.55286
augment 13.39878 14.20282 16.04345 -0.36483 0.12065 0.89070
Kinetic 838.18126 842.28258 875.99635 -11.05907 2.36374 4.41687
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.8802645 -3.1990177 -3.3391866 0.1860049 0.0256576 -0.0787835
in kB -0.3845579 -0.4271161 -0.4458308 0.0248344 0.0034257 -0.0105188
external PRESSURE = -0.4191683 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.392E+02 -.605E+02 -.114E+03 0.392E+02 0.612E+02 0.115E+03 0.411E-01 -.685E+00 -.107E+01 -.521E-02 0.195E-02 -.399E-02
0.494E+02 0.115E+03 0.108E+02 -.493E+02 -.118E+03 -.951E+01 -.113E+00 0.286E+01 -.139E+01 0.579E-03 -.795E-03 0.657E-03
-.302E+02 -.786E+02 -.279E+02 0.307E+02 0.801E+02 0.281E+02 -.566E+00 -.149E+01 -.228E+00 0.781E-03 -.322E-03 0.761E-03
0.152E+03 0.114E+03 -.842E+02 -.158E+03 -.116E+03 0.861E+02 0.606E+01 0.221E+01 -.195E+01 -.364E-02 0.590E-04 -.326E-02
-.177E+03 -.107E+03 0.365E+02 0.182E+03 0.111E+03 -.375E+02 -.507E+01 -.456E+01 0.989E+00 -.175E-02 0.851E-03 -.170E-02
0.128E+03 -.163E+03 -.221E+02 -.132E+03 0.168E+03 0.239E+02 0.409E+01 -.530E+01 -.172E+01 -.970E-03 -.222E-02 -.319E-02
0.349E+02 0.242E+02 0.390E+02 -.382E+02 -.262E+02 -.432E+02 0.342E+01 0.200E+01 0.420E+01 0.106E-03 -.111E-03 0.165E-04
0.509E+01 -.521E+02 0.264E+02 -.568E+01 0.567E+02 -.292E+02 0.584E+00 -.459E+01 0.287E+01 0.145E-03 0.150E-03 -.463E-04
-.302E+02 -.929E+01 -.468E+02 0.334E+02 0.962E+01 0.514E+02 -.318E+01 -.337E+00 -.463E+01 0.176E-03 -.494E-04 0.671E-04
0.126E+02 0.735E+02 -.353E+02 -.122E+02 -.787E+02 0.375E+02 -.356E+00 0.521E+01 -.222E+01 -.548E-03 -.298E-03 -.316E-03
0.416E+02 -.196E+02 -.625E+02 -.435E+02 0.229E+02 0.664E+02 0.190E+01 -.341E+01 -.392E+01 -.833E-03 0.327E-03 -.531E-03
0.638E+02 0.239E+02 0.378E+02 -.675E+02 -.240E+02 -.420E+02 0.368E+01 0.641E-01 0.426E+01 -.604E-03 0.373E-03 -.812E-03
-.800E+02 0.177E+02 0.359E+01 0.851E+02 -.202E+02 -.350E+01 -.505E+01 0.257E+01 -.105E+00 0.459E-03 -.412E-03 -.380E-03
-.196E+02 -.429E+02 0.632E+02 0.190E+02 0.456E+02 -.681E+02 0.563E+00 -.268E+01 0.489E+01 -.472E-03 0.270E-03 -.875E-03
-.279E+02 -.575E+02 -.435E+02 0.278E+02 0.612E+02 0.476E+02 0.114E+00 -.373E+01 -.412E+01 -.753E-03 0.342E-03 0.217E-03
0.792E+02 -.451E+01 0.204E+01 -.847E+02 0.296E+01 -.228E+01 0.543E+01 0.153E+01 0.211E+00 -.120E-03 -.488E-04 -.420E-03
0.581E+01 -.445E+02 -.639E+02 -.464E+01 0.462E+02 0.691E+02 -.116E+01 -.163E+01 -.523E+01 -.719E-03 -.110E-03 -.940E-03
0.811E+01 -.705E+02 0.382E+02 -.734E+01 0.748E+02 -.417E+02 -.760E+00 -.440E+01 0.344E+01 -.429E-03 -.537E-03 -.208E-03
-.992E+02 0.194E+03 -.449E+02 0.127E+03 -.215E+03 0.391E+02 -.275E+02 0.218E+02 0.583E+01 -.243E-02 0.431E-02 -.413E-02
-.129E+03 0.123E+03 0.851E+02 0.130E+03 -.155E+03 -.984E+02 -.111E+01 0.319E+02 0.133E+02 -.913E-02 0.141E-02 0.774E-02
0.713E+02 -.273E+02 0.160E+03 -.713E+02 0.128E+02 -.189E+03 -.607E-01 0.146E+02 0.289E+02 0.706E-02 0.143E-02 -.271E-02
-----------------------------------------------------------------------------------------------
0.191E+02 -.519E+02 -.424E+02 0.284E-13 0.249E-13 0.853E-13 -.191E+02 0.519E+02 0.424E+02 -.183E-01 0.656E-02 -.140E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.37240 9.66651 10.67999 0.029034 0.012341 0.041503
23.59287 9.89862 9.27740 -0.030190 0.029130 -0.041131
24.16362 11.01861 9.64460 -0.020902 -0.022042 -0.011240
4.65075 7.74162 11.48674 0.005408 -0.019379 0.010272
8.76601 10.48668 9.67488 0.018636 0.010329 -0.003664
4.37495 11.52119 10.21957 0.031489 -0.008783 0.012258
22.94783 9.53487 8.47893 0.036502 0.004404 0.039078
24.04917 11.95065 9.06853 -0.009146 -0.010348 -0.006959
24.78356 11.09140 10.54390 0.024211 -0.003069 0.028336
4.72010 6.73196 11.91759 -0.007091 0.034967 -0.013640
4.28097 8.43276 12.26510 0.023956 -0.033018 -0.000257
3.92994 7.73158 10.65465 -0.029803 -0.013081 -0.020453
9.74656 9.98931 9.69529 0.012111 0.021117 -0.016049
8.65110 11.01470 8.71429 -0.020174 -0.017341 0.011298
8.72898 11.22432 10.49545 0.011882 -0.000371 -0.028364
3.31811 11.21959 10.17944 -0.035038 -0.023451 -0.027278
4.61131 11.83227 11.25012 0.009018 0.028629 0.016802
4.52654 12.37982 9.54700 0.001657 -0.022963 -0.004783
5.95206 8.10542 11.01941 -0.042392 0.021305 -0.006225
7.76148 9.48163 9.81550 0.013834 -0.013422 0.023357
5.19710 10.43256 9.79263 -0.023001 0.025045 -0.002862
-----------------------------------------------------------------------------------
total drift: -0.000372 -0.005046 -0.028057
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.2987438215 eV
energy without entropy= -112.3045417269 energy(sigma->0) = -112.30067646
d Force = 0.2775114E-03[ 0.210E-04, 0.534E-03] d Energy = 0.2723800E-03 0.513E-05
d Force =-0.9935105E+00[-0.989E+00,-0.998E+00] d Ewald =-0.9935139E+00 0.336E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 69( 1) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.2697431E-03 (-0.8809166E-02)
number of electron 54.0000012 magnetization 1.9999994
augmentation part 2.4478034 magnetization 0.0640747
free energy = -0.112299005267E+03 energy without entropy= -0.112304803173E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 69( 2) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.1733460E-03 (-0.2108741E-03)
number of electron 54.0000012 magnetization 1.9999994
augmentation part 2.4477988 magnetization 0.0641202
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8414
0.8414
free energy = -0.112299178613E+03 energy without entropy= -0.112304976519E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 69( 3) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.1127241E-04 (-0.4884245E-05)
number of electron 54.0000012 magnetization 1.9999994
augmentation part 2.4478089 magnetization 0.0641044
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0678
0.8740 1.2615
free energy = -0.112299189886E+03 energy without entropy= -0.112304987791E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 69( 4) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1746220E-05 (-0.1683130E-05)
number of electron 54.0000012 magnetization 1.9999994
augmentation part 2.4478089 magnetization 0.0641044
free energy = -0.112299191632E+03 energy without entropy= -0.112304989537E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.0400 2 -59.0250 3 -58.9055 4 -59.6456 5 -59.6452
6 -59.7597 7 -42.8100 8 -42.3510 9 -42.3308 10 -41.9142
11 -41.9792 12 -41.8750 13 -41.8742 14 -41.8604 15 -41.9675
16 -42.0033 17 -42.0692 18 -41.9770 19 -80.4911 20 -80.4991
21 -80.5878
E-fermi : -4.4100 XC(G=0): -0.2816 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.6340 1.00000
2 -25.0501 1.00000
3 -24.9872 1.00000
4 -18.9742 1.00000
5 -17.3199 1.00000
6 -16.8146 1.00000
7 -16.5688 1.00000
8 -14.1387 1.00000
9 -13.2378 1.00000
10 -11.9851 1.00000
11 -11.7471 1.00000
12 -11.2776 1.00000
13 -11.1487 1.00000
14 -10.9163 1.00000
15 -10.8295 1.00000
16 -10.6874 1.00000
17 -10.6564 1.00000
18 -10.4599 1.00000
19 -10.3964 1.00000
20 -8.3788 1.00000
21 -7.6910 1.00000
22 -7.4421 1.00000
23 -7.1733 1.00000
24 -7.0392 1.00000
25 -6.9863 1.00000
26 -6.4483 1.00000
27 -5.4611 1.00000
28 -4.5784 1.00000
29 -1.1023 -0.00000
30 -0.5514 -0.00000
31 -0.3585 -0.00000
32 -0.3024 -0.00000
33 -0.0969 -0.00000
34 0.0027 -0.00000
35 0.0866 -0.00000
36 0.1699 -0.00000
37 0.2137 -0.00000
38 0.2410 -0.00000
39 0.2899 -0.00000
40 0.3295 -0.00000
41 0.3633 -0.00000
42 0.3946 -0.00000
43 0.4056 -0.00000
44 0.4709 -0.00000
45 0.4947 -0.00000
46 0.5134 -0.00000
47 0.5636 -0.00000
48 0.5672 -0.00000
49 0.6218 -0.00000
50 0.6328 -0.00000
51 0.6715 -0.00000
52 0.6868 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5217 1.00000
2 -24.9389 1.00000
3 -24.8800 1.00000
4 -18.5771 1.00000
5 -17.2854 1.00000
6 -16.7854 1.00000
7 -16.5420 1.00000
8 -13.6624 1.00000
9 -13.1137 1.00000
10 -11.9137 1.00000
11 -11.6760 1.00000
12 -11.0400 1.00000
13 -10.9616 1.00000
14 -10.8888 1.00000
15 -10.7968 1.00000
16 -10.6639 1.00000
17 -10.6307 1.00000
18 -10.3691 1.00000
19 -10.1397 1.00000
20 -8.0889 1.00000
21 -7.6195 1.00000
22 -7.2950 1.00000
23 -7.1003 1.00000
24 -6.8658 1.00000
25 -6.8369 1.00000
26 -6.3956 1.00000
27 -2.9443 -0.00000
28 -2.8751 -0.00000
29 -0.8173 -0.00000
30 -0.4794 -0.00000
31 -0.2425 -0.00000
32 -0.2009 -0.00000
33 -0.0507 -0.00000
34 0.1005 -0.00000
35 0.1728 -0.00000
36 0.1811 -0.00000
37 0.2792 -0.00000
38 0.2873 -0.00000
39 0.3379 -0.00000
40 0.3771 -0.00000
41 0.4184 -0.00000
42 0.4461 -0.00000
43 0.4870 -0.00000
44 0.5191 -0.00000
45 0.5355 -0.00000
46 0.5703 -0.00000
47 0.5865 -0.00000
48 0.6167 -0.00000
49 0.6513 -0.00000
50 0.6820 -0.00000
51 0.6961 -0.00000
52 0.7221 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.691 27.479 0.001 0.001 0.001 0.001 0.002 0.002
27.479 38.354 0.001 0.002 0.001 0.002 0.002 0.002
0.001 0.001 4.368 0.003 0.000 8.148 0.005 0.001
0.001 0.002 0.003 4.370 0.000 0.005 8.152 0.001
0.001 0.001 0.000 0.000 4.366 0.001 0.001 8.146
0.001 0.002 8.148 0.005 0.001 15.212 0.010 0.001
0.002 0.002 0.005 8.152 0.001 0.010 15.219 0.001
0.002 0.002 0.001 0.001 8.146 0.001 0.001 15.206
pseudopotential strength for first ion, spin component: 2
19.620 27.382 -0.012 -0.019 -0.003 -0.023 -0.036 -0.005
27.382 38.219 -0.017 -0.027 -0.004 -0.032 -0.050 -0.007
-0.012 -0.017 4.339 -0.005 -0.002 8.096 -0.009 -0.003
-0.019 -0.027 -0.005 4.334 -0.002 -0.009 8.087 -0.003
-0.003 -0.004 -0.002 -0.002 4.342 -0.003 -0.003 8.101
-0.023 -0.032 8.096 -0.009 -0.003 15.114 -0.017 -0.006
-0.036 -0.050 -0.009 8.087 -0.003 -0.017 15.097 -0.005
-0.005 -0.007 -0.003 -0.003 8.101 -0.006 -0.005 15.124
total augmentation occupancy for first ion, spin component: 1
10.241 -5.345 -1.698 -2.439 -0.284 0.615 0.875 0.097
-5.345 3.111 1.150 1.645 0.183 -0.367 -0.518 -0.053
-1.698 1.150 4.945 -1.119 -0.420 -1.564 0.451 0.180
-2.439 1.645 -1.119 3.466 -0.420 0.452 -0.979 0.162
-0.284 0.183 -0.420 -0.420 5.492 0.180 0.162 -1.781
0.615 -0.367 -1.564 0.452 0.180 0.526 -0.164 -0.069
0.875 -0.518 0.451 -0.979 0.162 -0.164 0.312 -0.059
0.097 -0.053 0.180 0.162 -1.781 -0.069 -0.059 0.604
total augmentation occupancy for first ion, spin component: 2
0.601 -0.398 -0.010 -0.031 -0.007 -0.015 -0.017 -0.002
-0.398 0.360 0.167 0.268 0.047 -0.008 -0.015 -0.003
-0.010 0.167 0.288 0.266 0.044 -0.055 -0.010 0.000
-0.031 0.268 0.266 0.517 0.065 -0.010 -0.060 -0.001
-0.007 0.047 0.044 0.065 0.128 -0.000 -0.001 -0.049
-0.015 -0.008 -0.055 -0.010 -0.000 0.016 -0.004 -0.002
-0.017 -0.015 -0.010 -0.060 -0.001 -0.004 0.011 -0.001
-0.002 -0.003 0.000 -0.001 -0.049 -0.002 -0.001 0.019
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1585.47206 1394.60446 266.56787 163.53464 -382.65258 -291.70245
Hartree 2088.65128 1940.61868 1126.94219 85.02875 -314.48938 -239.51265
E(xc) -214.37105 -214.26953 -215.10192 0.36674 0.04869 0.11349
Local -4228.68087 -3891.40590 -1978.99356 -238.25160 696.05611 529.26057
n-local -86.48358 -90.16451 -95.78485 0.95494 -1.44701 -3.55001
augment 13.40108 14.20540 16.04646 -0.36479 0.12349 0.89188
Kinetic 838.22531 842.34340 876.06673 -11.07969 2.39361 4.40232
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.8416205 -3.1238278 -3.3129251 0.1890061 0.0329343 -0.0968508
in kB -0.3793983 -0.4170772 -0.4423245 0.0252351 0.0043972 -0.0129310
external PRESSURE = -0.4129333 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.390E+02 -.605E+02 -.114E+03 0.390E+02 0.612E+02 0.116E+03 0.420E-01 -.692E+00 -.105E+01 -.266E-02 0.133E-02 -.280E-02
0.495E+02 0.115E+03 0.109E+02 -.494E+02 -.118E+03 -.951E+01 -.104E+00 0.286E+01 -.138E+01 0.817E-03 -.553E-03 -.483E-03
-.303E+02 -.786E+02 -.280E+02 0.308E+02 0.801E+02 0.282E+02 -.566E+00 -.148E+01 -.224E+00 0.867E-03 -.191E-03 -.319E-03
0.152E+03 0.114E+03 -.840E+02 -.158E+03 -.116E+03 0.860E+02 0.605E+01 0.223E+01 -.195E+01 -.341E-02 0.657E-03 -.764E-03
-.177E+03 -.107E+03 0.368E+02 0.183E+03 0.111E+03 -.378E+02 -.507E+01 -.455E+01 0.100E+01 -.287E-03 0.437E-03 -.424E-03
0.129E+03 -.163E+03 -.222E+02 -.133E+03 0.168E+03 0.239E+02 0.409E+01 -.530E+01 -.172E+01 -.749E-03 -.220E-02 -.189E-02
0.348E+02 0.242E+02 0.390E+02 -.383E+02 -.262E+02 -.432E+02 0.342E+01 0.201E+01 0.421E+01 0.125E-04 -.980E-04 -.194E-03
0.508E+01 -.521E+02 0.264E+02 -.568E+01 0.567E+02 -.292E+02 0.584E+00 -.459E+01 0.287E+01 0.117E-03 -.119E-03 -.900E-04
-.302E+02 -.928E+01 -.467E+02 0.333E+02 0.962E+01 0.514E+02 -.317E+01 -.337E+00 -.462E+01 -.287E-04 -.312E-04 -.273E-03
0.125E+02 0.735E+02 -.352E+02 -.122E+02 -.787E+02 0.374E+02 -.358E+00 0.521E+01 -.222E+01 -.424E-03 0.515E-04 0.937E-04
0.417E+02 -.195E+02 -.625E+02 -.435E+02 0.229E+02 0.664E+02 0.190E+01 -.341E+01 -.393E+01 -.356E-03 0.169E-03 -.502E-03
0.638E+02 0.239E+02 0.378E+02 -.675E+02 -.240E+02 -.420E+02 0.368E+01 0.606E-01 0.425E+01 -.217E-03 0.388E-03 -.194E-03
-.800E+02 0.177E+02 0.366E+01 0.851E+02 -.202E+02 -.357E+01 -.505E+01 0.257E+01 -.101E+00 -.107E-03 0.208E-04 -.133E-03
-.196E+02 -.429E+02 0.633E+02 0.190E+02 0.455E+02 -.681E+02 0.572E+00 -.268E+01 0.489E+01 0.251E-03 0.204E-03 -.211E-03
-.280E+02 -.576E+02 -.434E+02 0.279E+02 0.613E+02 0.475E+02 0.107E+00 -.374E+01 -.411E+01 -.599E-03 -.357E-03 -.455E-04
0.792E+02 -.446E+01 0.207E+01 -.846E+02 0.291E+01 -.231E+01 0.542E+01 0.153E+01 0.214E+00 -.108E-03 -.993E-04 -.244E-03
0.583E+01 -.445E+02 -.639E+02 -.467E+01 0.462E+02 0.691E+02 -.116E+01 -.163E+01 -.523E+01 -.355E-03 -.315E-03 -.487E-03
0.815E+01 -.705E+02 0.382E+02 -.740E+01 0.749E+02 -.417E+02 -.757E+00 -.440E+01 0.344E+01 -.822E-04 -.414E-03 -.326E-03
-.991E+02 0.193E+03 -.449E+02 0.127E+03 -.215E+03 0.391E+02 -.276E+02 0.217E+02 0.584E+01 -.128E-02 -.995E-03 -.307E-02
-.129E+03 0.123E+03 0.845E+02 0.131E+03 -.155E+03 -.977E+02 -.113E+01 0.319E+02 0.132E+02 -.506E-02 0.256E-03 -.119E-01
0.711E+02 -.275E+02 0.160E+03 -.710E+02 0.129E+02 -.189E+03 -.133E+00 0.146E+02 0.290E+02 -.619E-02 -.645E-02 -.350E-02
-----------------------------------------------------------------------------------------------
0.192E+02 -.519E+02 -.424E+02 -.284E-13 0.142E-12 0.568E-13 -.192E+02 0.519E+02 0.424E+02 -.199E-01 -.830E-02 -.278E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.37190 9.66729 10.68101 0.031042 0.006293 0.052433
23.59216 9.89924 9.27712 -0.019049 0.014628 -0.023330
24.16335 11.01838 9.64469 -0.002848 0.001772 0.004385
4.65076 7.74089 11.48644 -0.001864 -0.004372 0.001690
8.76561 10.48638 9.67495 0.027178 0.018375 -0.006401
4.37538 11.52127 10.21936 0.013468 0.001076 0.015263
22.94847 9.53459 8.47915 0.018870 -0.001776 0.019387
24.04895 11.95045 9.06851 -0.006822 -0.009068 -0.004921
24.78408 11.09133 10.54421 0.011439 -0.005490 0.012536
4.72047 6.73164 11.91699 -0.004827 0.020270 -0.011905
4.28113 8.43123 12.26526 0.018086 -0.027703 0.004240
3.92972 7.73145 10.65425 -0.025678 -0.014899 -0.014910
9.74625 9.98914 9.69460 0.013151 0.021949 -0.018121
8.64900 11.01358 8.71418 -0.017717 -0.017718 0.007347
8.73012 11.22528 10.49425 0.010897 0.001806 -0.021831
3.31832 11.21868 10.17878 -0.020521 -0.017834 -0.023824
4.61168 11.83309 11.24986 0.005440 0.025344 0.014317
4.52630 12.38017 9.54695 0.000536 -0.022526 -0.005823
5.95154 8.10616 11.01962 -0.034553 0.014992 -0.009852
7.76174 9.48183 9.81835 0.007763 -0.022006 0.017509
5.19850 10.43402 9.79244 -0.023991 0.016888 -0.008190
-----------------------------------------------------------------------------------
total drift: -0.008729 -0.011591 -0.027983
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.2991916318 eV
energy without entropy= -112.3049895372 energy(sigma->0) = -112.30112427
d Force = 0.4280443E-03[ 0.358E-03, 0.498E-03] d Energy = 0.4478103E-03-0.198E-04
d Force =-0.5958467E+00[-0.594E+00,-0.598E+00] d Ewald =-0.5958475E+00 0.773E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000448 1 .order -0.000428 -0.000498 -0.000358
(g-gl).g = 0.135E-02 g.g = 0.144E-02 gl.gl = 0.180E-02
g(Force) = 0.144E-02 g(Stress)= 0.000E+00 ortho = 0.450E-04
gamma = 0.75068
trial = 0.33851
opt step = 1.20508 (harmonic = 1.20508) maximal distance =0.01015557
next E = -112.299630 (d E = -0.00089)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 70( 1) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.6169958E-03 (-0.5770473E-01)
number of electron 54.0000002 magnetization 1.9999994
augmentation part 2.4490891 magnetization 0.0640438
free energy = -0.112298572890E+03 energy without entropy= -0.112304370795E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 70( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1060646E-02 (-0.1353912E-02)
number of electron 54.0000002 magnetization 1.9999994
augmentation part 2.4491329 magnetization 0.0641686
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8303
0.8303
free energy = -0.112299633536E+03 energy without entropy= -0.112305431441E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 70( 3) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.6044298E-04 (-0.3127063E-04)
number of electron 54.0000002 magnetization 1.9999994
augmentation part 2.4490966 magnetization 0.0641321
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0707
0.8776 1.2638
free energy = -0.112299693979E+03 energy without entropy= -0.112305491884E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 70( 4) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) : 0.7035880E-05 (-0.1173500E-04)
number of electron 54.0000002 magnetization 1.9999994
augmentation part 2.4493609 magnetization 0.0640884
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2700
2.2419 0.9350 0.6332
free energy = -0.112299686943E+03 energy without entropy= -0.112305484848E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 70( 5) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.4873118E-04 (-0.3456934E-05)
number of electron 54.0000002 magnetization 1.9999994
augmentation part 2.4493148 magnetization 0.0640741
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1598
2.3365 0.8457 0.8457 0.6114
free energy = -0.112299735674E+03 energy without entropy= -0.112305533580E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 70( 6) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1910427E-04 (-0.6465855E-06)
number of electron 54.0000002 magnetization 1.9999994
augmentation part 2.4492388 magnetization 0.0640793
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2060
2.4426 1.1428 1.1428 0.6881 0.6139
free energy = -0.112299754779E+03 energy without entropy= -0.112305552684E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 70( 7) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1990649E-04 (-0.2336441E-06)
number of electron 54.0000002 magnetization 1.9999994
augmentation part 2.4492254 magnetization 0.0640795
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1664
2.4450 1.2314 1.2314 0.7477 0.7477 0.5951
free energy = -0.112299774685E+03 energy without entropy= -0.112305572590E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 70( 8) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1393160E-04 (-0.5530071E-07)
number of electron 54.0000002 magnetization 1.9999994
augmentation part 2.4492246 magnetization 0.0640784
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2280
2.4656 1.5980 1.1692 1.0423 1.0423 0.6763 0.6023
free energy = -0.112299788617E+03 energy without entropy= -0.112305586522E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 70( 9) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.1763920E-04 (-0.5404476E-07)
number of electron 54.0000002 magnetization 1.9999994
augmentation part 2.4492274 magnetization 0.0640781
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2114
2.5467 1.9274 1.1110 1.1110 0.9712 0.7552 0.6072 0.6614
free energy = -0.112299806256E+03 energy without entropy= -0.112305604161E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 70( 10) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.7114624E-05 (-0.1458280E-07)
number of electron 54.0000002 magnetization 1.9999994
augmentation part 2.4492274 magnetization 0.0640781
free energy = -0.112299813370E+03 energy without entropy= -0.112305611276E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.0391 2 -59.0196 3 -58.9067 4 -59.6447 5 -59.6424
6 -59.7615 7 -42.8301 8 -42.3471 9 -42.3190 10 -41.9248
11 -41.9808 12 -41.8713 13 -41.8713 14 -41.8576 15 -41.9653
16 -41.9925 17 -42.0654 18 -41.9748 19 -80.4898 20 -80.5011
21 -80.5961
E-fermi : -4.4085 XC(G=0): -0.2806 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.6447 1.00000
2 -25.0644 1.00000
3 -24.9939 1.00000
4 -18.9789 1.00000
5 -17.3240 1.00000
6 -16.8139 1.00000
7 -16.5691 1.00000
8 -14.1420 1.00000
9 -13.2430 1.00000
10 -11.9941 1.00000
11 -11.7520 1.00000
12 -11.2793 1.00000
13 -11.1520 1.00000
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15 -10.8338 1.00000
16 -10.6892 1.00000
17 -10.6622 1.00000
18 -10.4662 1.00000
19 -10.3996 1.00000
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21 -7.6898 1.00000
22 -7.4413 1.00000
23 -7.1754 1.00000
24 -7.0430 1.00000
25 -6.9836 1.00000
26 -6.4487 1.00000
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28 -4.5768 1.00000
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31 -0.3573 -0.00000
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34 0.0024 -0.00000
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48 0.5699 -0.00000
49 0.6198 -0.00000
50 0.6295 -0.00000
51 0.6807 -0.00000
52 0.6870 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5326 1.00000
2 -24.9534 1.00000
3 -24.8869 1.00000
4 -18.5806 1.00000
5 -17.2894 1.00000
6 -16.7846 1.00000
7 -16.5423 1.00000
8 -13.6660 1.00000
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10 -11.9227 1.00000
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21 -7.6187 1.00000
22 -7.2949 1.00000
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24 -6.8634 1.00000
25 -6.8411 1.00000
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48 0.6177 -0.00000
49 0.6489 -0.00000
50 0.6802 -0.00000
51 0.7044 -0.00000
52 0.7129 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.691 27.479 0.001 0.001 0.001 0.001 0.002 0.001
27.479 38.354 0.001 0.002 0.001 0.002 0.002 0.002
0.001 0.001 4.368 0.003 0.000 8.149 0.005 0.001
0.001 0.002 0.003 4.370 0.000 0.005 8.152 0.001
0.001 0.001 0.000 0.000 4.366 0.001 0.001 8.146
0.001 0.002 8.149 0.005 0.001 15.212 0.010 0.001
0.002 0.002 0.005 8.152 0.001 0.010 15.219 0.001
0.001 0.002 0.001 0.001 8.146 0.001 0.001 15.207
pseudopotential strength for first ion, spin component: 2
19.621 27.382 -0.012 -0.019 -0.003 -0.023 -0.036 -0.005
27.382 38.220 -0.017 -0.027 -0.004 -0.032 -0.050 -0.007
-0.012 -0.017 4.339 -0.005 -0.002 8.096 -0.009 -0.003
-0.019 -0.027 -0.005 4.334 -0.001 -0.009 8.087 -0.003
-0.003 -0.004 -0.002 -0.001 4.342 -0.003 -0.003 8.101
-0.023 -0.032 8.096 -0.009 -0.003 15.114 -0.017 -0.006
-0.036 -0.050 -0.009 8.087 -0.003 -0.017 15.098 -0.005
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total augmentation occupancy for first ion, spin component: 1
10.265 -5.359 -1.696 -2.451 -0.276 0.615 0.879 0.094
-5.359 3.119 1.149 1.652 0.177 -0.367 -0.520 -0.052
-1.696 1.149 4.957 -1.122 -0.425 -1.569 0.453 0.182
-2.451 1.652 -1.122 3.471 -0.413 0.453 -0.981 0.159
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0.615 -0.367 -1.569 0.453 0.182 0.528 -0.164 -0.070
0.879 -0.520 0.453 -0.981 0.159 -0.164 0.313 -0.058
0.094 -0.052 0.182 0.159 -1.785 -0.070 -0.058 0.605
total augmentation occupancy for first ion, spin component: 2
0.602 -0.398 -0.009 -0.031 -0.007 -0.015 -0.017 -0.002
-0.398 0.360 0.166 0.268 0.046 -0.008 -0.015 -0.003
-0.009 0.166 0.288 0.266 0.043 -0.055 -0.010 0.000
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-0.007 0.046 0.043 0.064 0.128 0.000 -0.001 -0.049
-0.015 -0.008 -0.055 -0.010 0.000 0.016 -0.004 -0.002
-0.017 -0.015 -0.010 -0.060 -0.001 -0.004 0.011 -0.001
-0.002 -0.003 0.000 -0.001 -0.049 -0.002 -0.001 0.019
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1586.64080 1395.56723 265.94347 164.21959 -383.78165 -291.15360
Hartree 2089.56714 1941.27587 1126.71937 85.47394 -315.24295 -239.04825
E(xc) -214.39680 -214.29490 -215.12855 0.36845 0.04762 0.11354
Local -4230.73942 -3892.91920 -1978.21664 -239.32147 697.89216 528.23040
n-local -86.51282 -90.21865 -95.82606 0.95111 -1.46601 -3.53923
augment 13.40538 14.21023 16.05216 -0.36486 0.13087 0.89480
Kinetic 838.33551 842.49428 876.23938 -11.13723 2.46752 4.36366
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.7560674 -2.9409872 -3.2727182 0.1895300 0.0475631 -0.1386731
in kB -0.3679757 -0.3926653 -0.4369562 0.0253051 0.0063504 -0.0185149
external PRESSURE = -0.3991991 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.386E+02 -.605E+02 -.115E+03 0.386E+02 0.612E+02 0.116E+03 0.593E-01 -.702E+00 -.101E+01 -.601E-03 -.441E-03 -.890E-03
0.498E+02 0.115E+03 0.109E+02 -.497E+02 -.118E+03 -.953E+01 -.781E-01 0.283E+01 -.136E+01 0.254E-03 -.351E-03 -.235E-03
-.305E+02 -.787E+02 -.283E+02 0.311E+02 0.802E+02 0.286E+02 -.567E+00 -.145E+01 -.212E+00 0.341E-03 -.205E-03 -.123E-03
0.152E+03 0.114E+03 -.836E+02 -.158E+03 -.117E+03 0.855E+02 0.605E+01 0.227E+01 -.195E+01 -.168E-03 -.283E-03 -.706E-03
-.178E+03 -.107E+03 0.374E+02 0.183E+03 0.111E+03 -.385E+02 -.507E+01 -.454E+01 0.104E+01 -.296E-03 -.333E-03 -.696E-03
0.129E+03 -.163E+03 -.223E+02 -.133E+03 0.168E+03 0.240E+02 0.410E+01 -.528E+01 -.173E+01 -.823E-04 -.732E-03 -.786E-03
0.348E+02 0.244E+02 0.391E+02 -.383E+02 -.265E+02 -.434E+02 0.343E+01 0.204E+01 0.423E+01 0.363E-04 -.943E-04 -.828E-04
0.507E+01 -.521E+02 0.264E+02 -.565E+01 0.567E+02 -.292E+02 0.584E+00 -.459E+01 0.287E+01 0.598E-04 -.486E-04 -.400E-04
-.302E+02 -.927E+01 -.466E+02 0.333E+02 0.960E+01 0.512E+02 -.317E+01 -.338E+00 -.460E+01 0.708E-04 -.573E-04 -.364E-04
0.125E+02 0.736E+02 -.352E+02 -.121E+02 -.789E+02 0.374E+02 -.363E+00 0.523E+01 -.223E+01 -.959E-05 -.869E-04 -.121E-03
0.417E+02 -.194E+02 -.626E+02 -.436E+02 0.228E+02 0.665E+02 0.190E+01 -.340E+01 -.394E+01 -.515E-04 -.101E-03 -.157E-03
0.638E+02 0.238E+02 0.378E+02 -.674E+02 -.239E+02 -.420E+02 0.368E+01 0.519E-01 0.424E+01 -.172E-04 -.268E-04 -.203E-03
-.800E+02 0.177E+02 0.383E+01 0.851E+02 -.202E+02 -.376E+01 -.505E+01 0.257E+01 -.924E-01 -.985E-04 -.951E-04 -.149E-03
-.194E+02 -.427E+02 0.634E+02 0.187E+02 0.454E+02 -.683E+02 0.596E+00 -.267E+01 0.490E+01 -.127E-03 -.134E-03 -.137E-03
-.281E+02 -.577E+02 -.432E+02 0.281E+02 0.615E+02 0.473E+02 0.862E-01 -.376E+01 -.410E+01 -.609E-04 -.622E-04 -.149E-03
0.791E+02 -.432E+01 0.215E+01 -.845E+02 0.278E+01 -.238E+01 0.540E+01 0.153E+01 0.220E+00 0.330E-04 -.137E-03 -.183E-03
0.588E+01 -.446E+02 -.638E+02 -.473E+01 0.463E+02 0.691E+02 -.116E+01 -.164E+01 -.522E+01 -.625E-04 -.925E-04 -.223E-03
0.828E+01 -.705E+02 0.382E+02 -.753E+01 0.749E+02 -.416E+02 -.748E+00 -.440E+01 0.343E+01 -.466E-04 -.150E-03 -.118E-03
-.987E+02 0.193E+03 -.448E+02 0.126E+03 -.215E+03 0.389E+02 -.276E+02 0.216E+02 0.587E+01 -.235E-03 -.915E-03 -.132E-02
-.130E+03 0.123E+03 0.829E+02 0.131E+03 -.155E+03 -.958E+02 -.117E+01 0.320E+02 0.130E+02 -.804E-03 -.909E-03 -.225E-02
0.704E+02 -.278E+02 0.161E+03 -.701E+02 0.133E+02 -.190E+03 -.316E+00 0.145E+02 0.291E+02 -.110E-02 -.118E-02 -.127E-02
-----------------------------------------------------------------------------------------------
0.194E+02 -.519E+02 -.424E+02 -.142E-13 -.213E-13 0.000E+00 -.194E+02 0.519E+02 0.424E+02 -.297E-02 -.644E-02 -.988E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.37062 9.66929 10.68364 0.044290 -0.004013 0.073058
23.59032 9.90083 9.27641 0.010222 -0.026142 0.021218
24.16267 11.01779 9.64490 0.043855 0.063323 0.045511
4.65080 7.73903 11.48568 -0.021765 0.035799 -0.018437
8.76459 10.48560 9.67511 0.048022 0.037943 -0.012502
4.37649 11.52147 10.21882 -0.034523 0.026336 0.021620
22.95011 9.53389 8.47974 -0.027771 -0.019385 -0.032147
24.04839 11.94994 9.06848 -0.002019 -0.006962 -0.000033
24.78541 11.09115 10.54502 -0.022682 -0.012825 -0.028605
4.72139 6.73082 11.91546 -0.000095 -0.019098 -0.007483
4.28155 8.42732 12.26569 0.002205 -0.016343 0.015490
3.92916 7.73110 10.65322 -0.015855 -0.020830 -0.000302
9.74543 9.98868 9.69283 0.013872 0.023500 -0.023705
8.64363 11.01073 8.71390 -0.012585 -0.019591 -0.002810
8.73304 11.22772 10.49118 0.007695 0.005637 -0.006635
3.31886 11.21633 10.17710 0.016419 -0.004715 -0.015439
4.61261 11.83516 11.24922 -0.004613 0.015764 0.007421
4.52569 12.38105 9.54683 -0.003510 -0.022416 -0.008662
5.95020 8.10805 11.02015 -0.020339 0.005353 -0.016879
7.76239 9.48235 9.82565 -0.002823 -0.044063 0.017331
5.20207 10.43776 9.79195 -0.017997 0.002724 -0.028011
-----------------------------------------------------------------------------------
total drift: -0.006459 -0.005846 -0.022307
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.2998133704 eV
energy without entropy= -112.3056112758 energy(sigma->0) = -112.30174601
d Force = 0.5471156E-03[ 0.177E-03, 0.917E-03] d Energy = 0.6217386E-03-0.746E-04
d Force =-0.1507054E+01[-0.149E+01,-0.152E+01] d Ewald =-0.1507067E+01 0.128E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 71( 1) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.2765735E-03 (-0.9749587E-02)
number of electron 53.9999997 magnetization 1.9999994
augmentation part 2.4492962 magnetization 0.0641131
free energy = -0.112300082829E+03 energy without entropy= -0.112305880735E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 71( 2) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.2111435E-03 (-0.2397107E-03)
number of electron 53.9999997 magnetization 1.9999994
augmentation part 2.4488515 magnetization 0.0641993
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8200
0.8200
free energy = -0.112300293973E+03 energy without entropy= -0.112306091878E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 71( 3) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.2465547E-05 (-0.5546220E-05)
number of electron 53.9999997 magnetization 1.9999994
augmentation part 2.4488515 magnetization 0.0641993
free energy = -0.112300296438E+03 energy without entropy= -0.112306094344E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.0389 2 -59.0206 3 -58.9067 4 -59.6450 5 -59.6427
6 -59.7599 7 -42.8324 8 -42.3491 9 -42.3268 10 -41.9220
11 -41.9831 12 -41.8733 13 -41.8754 14 -41.8632 15 -41.9689
16 -41.9920 17 -42.0659 18 -41.9759 19 -80.4892 20 -80.4997
21 -80.5911
E-fermi : -4.4115 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 -25.6424 1.00000
2 -25.0597 1.00000
3 -24.9934 1.00000
4 -18.9747 1.00000
5 -17.3246 1.00000
6 -16.8124 1.00000
7 -16.5713 1.00000
8 -14.1454 1.00000
9 -13.2413 1.00000
10 -11.9917 1.00000
11 -11.7510 1.00000
12 -11.2771 1.00000
13 -11.1514 1.00000
14 -10.9195 1.00000
15 -10.8344 1.00000
16 -10.6886 1.00000
17 -10.6631 1.00000
18 -10.4708 1.00000
19 -10.3984 1.00000
20 -8.3777 1.00000
21 -7.6880 1.00000
22 -7.4400 1.00000
23 -7.1774 1.00000
24 -7.0395 1.00000
25 -6.9820 1.00000
26 -6.4472 1.00000
27 -5.4482 1.00000
28 -4.5799 1.00000
29 -1.1014 -0.00000
30 -0.5524 -0.00000
31 -0.3602 -0.00000
32 -0.3070 -0.00000
33 -0.0959 -0.00000
34 0.0030 -0.00000
35 0.0819 -0.00000
36 0.1707 -0.00000
37 0.2072 -0.00000
38 0.2363 -0.00000
39 0.2906 -0.00000
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42 0.3957 -0.00000
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48 0.5696 -0.00000
49 0.6174 -0.00000
50 0.6238 -0.00000
51 0.6774 -0.00000
52 0.6863 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5301 1.00000
2 -24.9483 1.00000
3 -24.8864 1.00000
4 -18.5763 1.00000
5 -17.2900 1.00000
6 -16.7831 1.00000
7 -16.5444 1.00000
8 -13.6687 1.00000
9 -13.1176 1.00000
10 -11.9201 1.00000
11 -11.6799 1.00000
12 -11.0433 1.00000
13 -10.9617 1.00000
14 -10.8916 1.00000
15 -10.8017 1.00000
16 -10.6654 1.00000
17 -10.6371 1.00000
18 -10.3710 1.00000
19 -10.1507 1.00000
20 -8.0875 1.00000
21 -7.6167 1.00000
22 -7.2932 1.00000
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24 -6.8620 1.00000
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27 -2.9339 -0.00000
28 -2.8781 -0.00000
29 -0.8172 -0.00000
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31 -0.2484 -0.00000
32 -0.1902 -0.00000
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48 0.6152 -0.00000
49 0.6458 -0.00000
50 0.6755 -0.00000
51 0.7007 -0.00000
52 0.7118 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.691 27.479 0.001 0.001 0.001 0.001 0.002 0.002
27.479 38.354 0.001 0.002 0.001 0.002 0.003 0.002
0.001 0.001 4.368 0.003 0.000 8.149 0.005 0.001
0.001 0.002 0.003 4.370 0.000 0.005 8.152 0.001
0.001 0.001 0.000 0.000 4.366 0.001 0.001 8.146
0.001 0.002 8.149 0.005 0.001 15.212 0.010 0.001
0.002 0.003 0.005 8.152 0.001 0.010 15.219 0.001
0.002 0.002 0.001 0.001 8.146 0.001 0.001 15.207
pseudopotential strength for first ion, spin component: 2
19.621 27.382 -0.012 -0.019 -0.003 -0.023 -0.036 -0.005
27.382 38.220 -0.017 -0.027 -0.004 -0.032 -0.050 -0.007
-0.012 -0.017 4.339 -0.005 -0.002 8.096 -0.009 -0.003
-0.019 -0.027 -0.005 4.334 -0.002 -0.009 8.087 -0.003
-0.003 -0.004 -0.002 -0.002 4.342 -0.003 -0.003 8.101
-0.023 -0.032 8.096 -0.009 -0.003 15.114 -0.017 -0.006
-0.036 -0.050 -0.009 8.087 -0.003 -0.017 15.098 -0.005
-0.005 -0.007 -0.003 -0.003 8.101 -0.006 -0.005 15.125
total augmentation occupancy for first ion, spin component: 1
10.262 -5.358 -1.705 -2.451 -0.265 0.618 0.879 0.090
-5.358 3.119 1.155 1.652 0.170 -0.369 -0.521 -0.049
-1.705 1.155 4.957 -1.117 -0.420 -1.569 0.451 0.180
-2.451 1.652 -1.117 3.470 -0.415 0.451 -0.980 0.160
-0.265 0.170 -0.420 -0.415 5.498 0.180 0.159 -1.783
0.618 -0.369 -1.569 0.451 0.180 0.528 -0.164 -0.069
0.879 -0.521 0.451 -0.980 0.159 -0.164 0.312 -0.058
0.090 -0.049 0.180 0.160 -1.783 -0.069 -0.058 0.605
total augmentation occupancy for first ion, spin component: 2
0.601 -0.397 -0.009 -0.031 -0.007 -0.015 -0.017 -0.002
-0.397 0.360 0.166 0.268 0.045 -0.008 -0.016 -0.003
-0.009 0.166 0.288 0.266 0.042 -0.056 -0.010 0.001
-0.031 0.268 0.266 0.520 0.063 -0.011 -0.061 -0.001
-0.007 0.045 0.042 0.063 0.128 0.000 -0.001 -0.049
-0.015 -0.008 -0.056 -0.011 0.000 0.016 -0.004 -0.002
-0.017 -0.016 -0.010 -0.061 -0.001 -0.004 0.011 -0.001
-0.002 -0.003 0.001 -0.001 -0.049 -0.002 -0.001 0.019
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1586.68049 1395.35678 266.02411 164.47887 -383.99037 -290.96009
Hartree 2089.67903 1941.30977 1126.52917 85.65424 -315.44815 -238.84442
E(xc) -214.39679 -214.29578 -215.12766 0.36823 0.04680 0.11439
Local -4230.90688 -3892.81022 -1978.04301 -239.77652 698.29476 527.82328
n-local -86.51362 -90.21918 -95.82230 0.96498 -1.46018 -3.54885
augment 13.40466 14.20954 16.04752 -0.36525 0.13115 0.89666
Kinetic 838.33990 842.52946 876.18668 -11.17305 2.46366 4.34831
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.7690651 -2.9754872 -3.2613288 0.1514923 0.0376643 -0.1707110
in kB -0.3697111 -0.3972715 -0.4354356 0.0202265 0.0050287 -0.0227924
external PRESSURE = -0.4008061 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.384E+02 -.608E+02 -.115E+03 0.384E+02 0.614E+02 0.116E+03 0.274E-01 -.666E+00 -.101E+01 -.143E-02 -.104E-02 -.654E-05
0.498E+02 0.115E+03 0.109E+02 -.497E+02 -.118E+03 -.951E+01 -.690E-01 0.283E+01 -.136E+01 0.591E-02 0.565E-02 -.607E-03
-.305E+02 -.785E+02 -.283E+02 0.311E+02 0.800E+02 0.286E+02 -.592E+00 -.148E+01 -.233E+00 -.108E-02 -.611E-02 -.537E-02
0.152E+03 0.114E+03 -.835E+02 -.158E+03 -.117E+03 0.854E+02 0.605E+01 0.226E+01 -.195E+01 0.385E-02 0.329E-02 0.138E-02
-.178E+03 -.106E+03 0.377E+02 0.183E+03 0.111E+03 -.387E+02 -.508E+01 -.455E+01 0.106E+01 0.102E-02 -.256E-02 0.416E-02
0.129E+03 -.163E+03 -.224E+02 -.134E+03 0.168E+03 0.242E+02 0.410E+01 -.527E+01 -.174E+01 -.231E-02 -.382E-02 0.546E-02
0.348E+02 0.244E+02 0.391E+02 -.382E+02 -.265E+02 -.434E+02 0.343E+01 0.205E+01 0.424E+01 0.135E-03 0.873E-04 -.367E-03
0.509E+01 -.521E+02 0.264E+02 -.568E+01 0.567E+02 -.293E+02 0.589E+00 -.459E+01 0.288E+01 0.150E-03 -.422E-03 -.512E-03
-.302E+02 -.924E+01 -.467E+02 0.334E+02 0.956E+01 0.512E+02 -.318E+01 -.334E+00 -.460E+01 0.904E-04 -.313E-03 -.208E-03
0.125E+02 0.736E+02 -.352E+02 -.121E+02 -.789E+02 0.374E+02 -.366E+00 0.522E+01 -.222E+01 0.607E-03 0.285E-03 0.128E-02
0.417E+02 -.194E+02 -.626E+02 -.436E+02 0.228E+02 0.666E+02 0.190E+01 -.340E+01 -.395E+01 0.386E-03 0.172E-02 0.380E-03
0.638E+02 0.238E+02 0.378E+02 -.674E+02 -.239E+02 -.421E+02 0.368E+01 0.531E-01 0.424E+01 0.262E-03 0.933E-03 -.643E-04
-.800E+02 0.177E+02 0.391E+01 0.851E+02 -.202E+02 -.385E+01 -.506E+01 0.257E+01 -.885E-01 0.377E-03 0.598E-05 0.818E-03
-.192E+02 -.427E+02 0.635E+02 0.186E+02 0.453E+02 -.684E+02 0.610E+00 -.267E+01 0.491E+01 0.226E-02 0.126E-02 -.405E-03
-.282E+02 -.578E+02 -.432E+02 0.281E+02 0.616E+02 0.473E+02 0.820E-01 -.377E+01 -.410E+01 -.578E-03 -.971E-03 0.119E-02
0.791E+02 -.424E+01 0.220E+01 -.845E+02 0.270E+01 -.243E+01 0.540E+01 0.154E+01 0.226E+00 -.112E-02 -.494E-04 0.917E-03
0.587E+01 -.446E+02 -.638E+02 -.472E+01 0.463E+02 0.690E+02 -.116E+01 -.164E+01 -.522E+01 -.488E-04 -.113E-02 0.104E-02
0.831E+01 -.705E+02 0.382E+02 -.756E+01 0.749E+02 -.417E+02 -.749E+00 -.440E+01 0.344E+01 0.167E-03 0.790E-03 -.485E-03
-.986E+02 0.193E+03 -.447E+02 0.126E+03 -.215E+03 0.388E+02 -.276E+02 0.216E+02 0.591E+01 0.204E-01 -.240E-01 0.276E-02
-.130E+03 0.123E+03 0.824E+02 0.132E+03 -.155E+03 -.952E+02 -.122E+01 0.320E+02 0.129E+02 0.510E-02 0.151E-01 -.761E-01
0.701E+02 -.279E+02 0.161E+03 -.697E+02 0.135E+02 -.190E+03 -.394E+00 0.144E+02 0.291E+02 -.199E-01 -.436E-01 0.190E-01
-----------------------------------------------------------------------------------------------
0.196E+02 -.518E+02 -.424E+02 0.142E-13 0.924E-13 0.000E+00 -.196E+02 0.519E+02 0.424E+02 0.142E-01 -.549E-01 -.457E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.37071 9.67001 10.68562 0.024684 0.006294 0.054251
23.58974 9.90110 9.27642 0.037524 0.009048 0.041810
24.16299 11.01840 9.64559 0.006485 0.011296 0.011826
4.65052 7.73878 11.48515 -0.019720 0.016882 -0.013274
8.76483 10.48581 9.67501 0.024170 0.017699 -0.007254
4.37646 11.52190 10.21890 -0.028996 0.022187 0.015310
22.95037 9.53336 8.47953 -0.030380 -0.015590 -0.033347
24.04814 11.94965 9.06846 0.000667 0.003988 -0.000565
24.78563 11.09091 10.54495 -0.012118 -0.008705 -0.011103
4.72175 6.73025 11.91477 -0.000741 -0.013455 -0.013462
4.28174 8.42559 12.26606 -0.006698 -0.006117 0.021307
3.92874 7.73069 10.65282 -0.015792 -0.018638 0.001244
9.74530 9.98882 9.69184 0.021155 0.021043 -0.024704
8.64139 11.00937 8.71375 -0.010882 -0.015108 -0.012716
8.73427 11.22874 10.48991 0.007513 0.010840 0.001700
3.31928 11.21536 10.17624 0.015952 -0.000318 -0.009206
4.61292 11.83617 11.24907 -0.009637 0.013566 0.007774
4.52541 12.38110 9.54667 -0.006423 -0.015151 -0.009845
5.94942 8.10885 11.02013 -0.012952 -0.000180 -0.016487
7.76261 9.48197 9.82870 0.017901 -0.029912 0.008292
5.20321 10.43924 9.79139 -0.001711 -0.009669 -0.011550
-----------------------------------------------------------------------------------
total drift: -0.008934 -0.011869 -0.029711
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.3002964384 eV
energy without entropy= -112.3060943437 energy(sigma->0) = -112.30222907
d Force = 0.4619704E-03[ 0.355E-03, 0.569E-03] d Energy = 0.4830679E-03-0.211E-04
d Force = 0.9011123E-01[ 0.926E-01, 0.876E-01] d Ewald = 0.9011147E-01-0.239E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000483 1 .order -0.000462 -0.000569 -0.000355
(g-gl).g = 0.175E-02 g.g = 0.182E-02 gl.gl = 0.144E-02
g(Force) = 0.182E-02 g(Stress)= 0.000E+00 ortho = 0.205E-03
gamma = 1.21805
trial = 0.27473
opt step = 0.72836 (harmonic = 0.72836) maximal distance =0.00808546
next E = -112.300568 (d E = -0.00075)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 72( 1) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) : 0.1862830E-03 (-0.2639794E-01)
number of electron 53.9999989 magnetization 1.9999994
augmentation part 2.4492068 magnetization 0.0642364
free energy = -0.112300107690E+03 energy without entropy= -0.112305905595E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 72( 2) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.5134019E-03 (-0.6276295E-03)
number of electron 53.9999990 magnetization 1.9999994
augmentation part 2.4484758 magnetization 0.0643766
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8657
0.8657
free energy = -0.112300621092E+03 energy without entropy= -0.112306418997E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 72( 3) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.6184005E-06 (-0.1498483E-04)
number of electron 53.9999990 magnetization 1.9999994
augmentation part 2.4486469 magnetization 0.0643630
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2846
0.9169 1.6524
free energy = -0.112300621710E+03 energy without entropy= -0.112306419616E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 72( 4) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.1151867E-04 (-0.6600694E-05)
number of electron 53.9999990 magnetization 1.9999994
augmentation part 2.4489135 magnetization 0.0643382
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2881
2.2564 0.9171 0.6908
free energy = -0.112300633229E+03 energy without entropy= -0.112306431134E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 72( 5) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1570841E-04 (-0.1772857E-05)
number of electron 53.9999990 magnetization 1.9999994
augmentation part 2.4488590 magnetization 0.0643394
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2106
2.3732 0.9224 0.9224 0.6245
free energy = -0.112300648937E+03 energy without entropy= -0.112306446843E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 72( 6) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.7984849E-05 (-0.2180762E-06)
number of electron 53.9999990 magnetization 1.9999994
augmentation part 2.4488590 magnetization 0.0643394
free energy = -0.112300656922E+03 energy without entropy= -0.112306454828E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.0365 2 -59.0231 3 -58.9080 4 -59.6428 5 -59.6438
6 -59.7534 7 -42.8357 8 -42.3518 9 -42.3360 10 -41.9145
11 -41.9881 12 -41.8716 13 -41.8853 14 -41.8725 15 -41.9784
16 -41.9887 17 -42.0636 18 -41.9716 19 -80.4900 20 -80.4984
21 -80.5818
E-fermi : -4.4166 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 -25.6373 1.00000
2 -25.0502 1.00000
3 -24.9920 1.00000
4 -18.9693 1.00000
5 -17.3243 1.00000
6 -16.8077 1.00000
7 -16.5742 1.00000
8 -14.1499 1.00000
9 -13.2379 1.00000
10 -11.9860 1.00000
11 -11.7492 1.00000
12 -11.2738 1.00000
13 -11.1495 1.00000
14 -10.9174 1.00000
15 -10.8347 1.00000
16 -10.6870 1.00000
17 -10.6628 1.00000
18 -10.4780 1.00000
19 -10.3965 1.00000
20 -8.3795 1.00000
21 -7.6849 1.00000
22 -7.4369 1.00000
23 -7.1801 1.00000
24 -7.0343 1.00000
25 -6.9790 1.00000
26 -6.4436 1.00000
27 -5.4468 1.00000
28 -4.5850 1.00000
29 -1.1092 -0.00000
30 -0.5517 -0.00000
31 -0.3674 -0.00000
32 -0.3056 -0.00000
33 -0.0951 -0.00000
34 0.0026 -0.00000
35 0.0859 -0.00000
36 0.1632 -0.00000
37 0.2094 -0.00000
38 0.2327 -0.00000
39 0.2901 -0.00000
40 0.3296 -0.00000
41 0.3616 -0.00000
42 0.3876 -0.00000
43 0.4004 -0.00000
44 0.4769 -0.00000
45 0.5022 -0.00000
46 0.5244 -0.00000
47 0.5714 -0.00000
48 0.5787 -0.00000
49 0.6081 -0.00000
50 0.6218 -0.00000
51 0.6654 -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 -25.5251 1.00000
2 -24.9383 1.00000
3 -24.8852 1.00000
4 -18.5710 1.00000
5 -17.2898 1.00000
6 -16.7783 1.00000
7 -16.5474 1.00000
8 -13.6721 1.00000
9 -13.1141 1.00000
10 -11.9140 1.00000
11 -11.6780 1.00000
12 -11.0422 1.00000
13 -10.9581 1.00000
14 -10.8892 1.00000
15 -10.8023 1.00000
16 -10.6645 1.00000
17 -10.6363 1.00000
18 -10.3691 1.00000
19 -10.1606 1.00000
20 -8.0879 1.00000
21 -7.6135 1.00000
22 -7.2897 1.00000
23 -7.1061 1.00000
24 -6.8595 1.00000
25 -6.8324 1.00000
26 -6.3906 1.00000
27 -2.9300 -0.00000
28 -2.8837 -0.00000
29 -0.8251 -0.00000
30 -0.4696 -0.00000
31 -0.2535 -0.00000
32 -0.1922 -0.00000
33 -0.0469 -0.00000
34 0.1026 -0.00000
35 0.1669 -0.00000
36 0.1833 -0.00000
37 0.2715 -0.00000
38 0.2965 -0.00000
39 0.3420 -0.00000
40 0.3777 -0.00000
41 0.4258 -0.00000
42 0.4457 -0.00000
43 0.4765 -0.00000
44 0.5164 -0.00000
45 0.5301 -0.00000
46 0.5827 -0.00000
47 0.5908 -0.00000
48 0.6173 -0.00000
49 0.6476 -0.00000
50 0.6794 -0.00000
51 0.6947 -0.00000
52 0.7134 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.690 27.479 0.001 0.002 0.001 0.001 0.002 0.002
27.479 38.353 0.001 0.002 0.001 0.002 0.003 0.002
0.001 0.001 4.368 0.003 0.000 8.148 0.005 0.001
0.002 0.002 0.003 4.370 0.000 0.005 8.152 0.000
0.001 0.001 0.000 0.000 4.366 0.001 0.000 8.146
0.001 0.002 8.148 0.005 0.001 15.212 0.010 0.001
0.002 0.003 0.005 8.152 0.000 0.010 15.219 0.001
0.002 0.002 0.001 0.000 8.146 0.001 0.001 15.206
pseudopotential strength for first ion, spin component: 2
19.620 27.382 -0.012 -0.019 -0.003 -0.023 -0.035 -0.005
27.382 38.219 -0.017 -0.026 -0.004 -0.032 -0.049 -0.007
-0.012 -0.017 4.339 -0.005 -0.002 8.096 -0.009 -0.003
-0.019 -0.026 -0.005 4.334 -0.002 -0.009 8.087 -0.003
-0.003 -0.004 -0.002 -0.002 4.342 -0.003 -0.003 8.101
-0.023 -0.032 8.096 -0.009 -0.003 15.114 -0.017 -0.006
-0.035 -0.049 -0.009 8.087 -0.003 -0.017 15.097 -0.005
-0.005 -0.007 -0.003 -0.003 8.101 -0.006 -0.005 15.124
total augmentation occupancy for first ion, spin component: 1
10.252 -5.351 -1.723 -2.451 -0.244 0.626 0.880 0.082
-5.351 3.115 1.166 1.651 0.157 -0.374 -0.521 -0.044
-1.723 1.166 4.960 -1.110 -0.411 -1.570 0.448 0.177
-2.451 1.651 -1.110 3.466 -0.421 0.449 -0.979 0.162
-0.244 0.157 -0.411 -0.421 5.491 0.176 0.162 -1.781
0.626 -0.374 -1.570 0.449 0.176 0.529 -0.163 -0.068
0.880 -0.521 0.448 -0.979 0.162 -0.163 0.312 -0.059
0.082 -0.044 0.177 0.162 -1.781 -0.068 -0.059 0.604
total augmentation occupancy for first ion, spin component: 2
0.601 -0.397 -0.010 -0.031 -0.006 -0.014 -0.017 -0.002
-0.397 0.360 0.167 0.268 0.044 -0.008 -0.016 -0.003
-0.010 0.167 0.288 0.267 0.042 -0.056 -0.010 0.000
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-0.017 -0.016 -0.010 -0.060 -0.001 -0.004 0.011 -0.001
-0.002 -0.003 0.000 -0.001 -0.049 -0.002 -0.001 0.019
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1586.73837 1395.00039 266.16299 164.90532 -384.33050 -290.63534
Hartree 2089.86432 1941.35924 1126.23987 85.95083 -315.77182 -238.51085
E(xc) -214.39637 -214.29705 -215.12569 0.36791 0.04575 0.11528
Local -4231.15295 -3892.60281 -1977.76388 -240.52579 698.93298 527.14707
n-local -86.52411 -90.22542 -95.82531 0.99034 -1.44714 -3.56505
augment 13.40713 14.21209 16.04430 -0.36590 0.13129 0.89945
Kinetic 838.35796 842.59810 876.11107 -11.23509 2.44706 4.32021
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.7614942 -3.0113117 -3.2125160 0.0876061 0.0076169 -0.2292296
in kB -0.3687003 -0.4020546 -0.4289184 0.0116967 0.0010170 -0.0306055
external PRESSURE = -0.3998911 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.380E+02 -.612E+02 -.116E+03 0.380E+02 0.618E+02 0.117E+03 -.141E-01 -.609E+00 -.991E+00 0.256E-02 -.525E-03 0.258E-03
0.498E+02 0.115E+03 0.109E+02 -.497E+02 -.117E+03 -.947E+01 -.543E-01 0.284E+01 -.136E+01 -.465E-03 -.128E-02 -.293E-03
-.304E+02 -.783E+02 -.283E+02 0.310E+02 0.797E+02 0.285E+02 -.634E+00 -.151E+01 -.268E+00 0.101E-02 0.127E-02 0.943E-03
0.152E+03 0.115E+03 -.832E+02 -.158E+03 -.117E+03 0.851E+02 0.606E+01 0.225E+01 -.193E+01 0.838E-03 -.106E-02 0.552E-04
-.177E+03 -.106E+03 0.381E+02 0.182E+03 0.111E+03 -.391E+02 -.509E+01 -.455E+01 0.109E+01 0.191E-02 0.998E-03 -.836E-03
0.130E+03 -.162E+03 -.226E+02 -.134E+03 0.168E+03 0.244E+02 0.412E+01 -.525E+01 -.175E+01 0.149E-02 0.632E-04 -.102E-02
0.347E+02 0.245E+02 0.391E+02 -.382E+02 -.265E+02 -.434E+02 0.342E+01 0.206E+01 0.424E+01 -.935E-04 -.212E-03 -.167E-03
0.513E+01 -.520E+02 0.265E+02 -.572E+01 0.567E+02 -.294E+02 0.596E+00 -.459E+01 0.289E+01 0.943E-04 0.526E-04 0.469E-04
-.303E+02 -.918E+01 -.467E+02 0.335E+02 0.950E+01 0.513E+02 -.319E+01 -.328E+00 -.462E+01 0.620E-04 0.433E-04 0.757E-05
0.124E+02 0.737E+02 -.351E+02 -.120E+02 -.789E+02 0.373E+02 -.371E+00 0.522E+01 -.222E+01 0.134E-03 -.320E-04 -.733E-05
0.417E+02 -.193E+02 -.627E+02 -.436E+02 0.227E+02 0.667E+02 0.190E+01 -.340E+01 -.397E+01 0.224E-03 -.301E-03 0.642E-04
0.638E+02 0.238E+02 0.378E+02 -.674E+02 -.239E+02 -.421E+02 0.368E+01 0.555E-01 0.424E+01 0.158E-03 -.301E-03 0.381E-04
-.800E+02 0.177E+02 0.404E+01 0.851E+02 -.203E+02 -.399E+01 -.506E+01 0.258E+01 -.813E-01 0.112E-03 0.182E-03 -.180E-03
-.190E+02 -.426E+02 0.636E+02 0.184E+02 0.452E+02 -.686E+02 0.634E+00 -.266E+01 0.492E+01 0.535E-03 -.838E-04 0.168E-03
-.283E+02 -.579E+02 -.430E+02 0.282E+02 0.617E+02 0.471E+02 0.744E-01 -.379E+01 -.410E+01 0.290E-03 0.257E-04 -.107E-03
0.791E+02 -.411E+01 0.228E+01 -.845E+02 0.256E+01 -.252E+01 0.539E+01 0.156E+01 0.236E+00 0.667E-04 -.197E-04 -.153E-03
0.586E+01 -.447E+02 -.638E+02 -.472E+01 0.463E+02 0.690E+02 -.117E+01 -.165E+01 -.521E+01 0.357E-03 0.105E-03 0.290E-04
0.835E+01 -.705E+02 0.383E+02 -.762E+01 0.749E+02 -.417E+02 -.749E+00 -.440E+01 0.344E+01 0.307E-03 -.112E-03 -.307E-04
-.982E+02 0.193E+03 -.445E+02 0.126E+03 -.214E+03 0.385E+02 -.276E+02 0.215E+02 0.599E+01 -.953E-03 0.206E-02 0.610E-03
-.131E+03 0.123E+03 0.813E+02 0.132E+03 -.155E+03 -.941E+02 -.129E+01 0.321E+02 0.127E+02 0.249E-02 -.172E-02 0.108E-01
0.695E+02 -.281E+02 0.161E+03 -.690E+02 0.137E+02 -.190E+03 -.528E+00 0.144E+02 0.292E+02 0.494E-02 0.623E-02 -.291E-02
-----------------------------------------------------------------------------------------------
0.198E+02 -.518E+02 -.425E+02 0.142E-13 -.355E-13 0.000E+00 -.199E+02 0.518E+02 0.425E+02 0.161E-01 0.538E-02 0.727E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.37087 9.67120 10.68890 -0.008912 0.023968 0.026489
23.58880 9.90154 9.27643 0.084307 0.071178 0.076464
24.16351 11.01941 9.64673 -0.057666 -0.079885 -0.047974
4.65007 7.73838 11.48426 -0.017359 -0.013418 -0.005148
8.76523 10.48615 9.67484 -0.015283 -0.017305 0.004212
4.37641 11.52261 10.21904 -0.019673 0.015053 0.003145
22.95081 9.53249 8.47920 -0.034771 -0.010354 -0.036563
24.04774 11.94917 9.06843 0.004698 0.021354 -0.002700
24.78598 11.09052 10.54484 0.006134 -0.002926 0.017868
4.72234 6.72931 11.91363 -0.001709 -0.005933 -0.023732
4.28205 8.42274 12.26667 -0.021850 0.011123 0.031206
3.92803 7.73001 10.65215 -0.016563 -0.015665 0.002048
9.74508 9.98904 9.69019 0.033873 0.016198 -0.027127
8.63769 11.00712 8.71351 -0.009383 -0.007184 -0.032259
8.73630 11.23042 10.48781 0.007350 0.019294 0.014704
3.31998 11.21376 10.17483 0.013636 0.005039 -0.000237
4.61341 11.83784 11.24882 -0.017860 0.009148 0.007956
4.52495 12.38117 9.54640 -0.011700 -0.002044 -0.013635
5.94812 8.11017 11.02011 -0.004918 -0.006840 -0.016072
7.76297 9.48134 9.83374 0.058465 -0.004571 0.003913
5.20510 10.44169 9.79047 0.029182 -0.026231 0.017443
-----------------------------------------------------------------------------------
total drift: -0.007688 -0.005713 -0.021509
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.3006569222 eV
energy without entropy= -112.3064548275 energy(sigma->0) = -112.30258956
d Force = 0.3396214E-03[ 0.938E-04, 0.585E-03] d Energy = 0.3604838E-03-0.209E-04
d Force = 0.1596000E+00[ 0.166E+00, 0.153E+00] d Ewald = 0.1596011E+00-0.112E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 73( 1) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1998026E-03 (-0.7323858E-02)
number of electron 53.9999986 magnetization 1.9999994
augmentation part 2.4487414 magnetization 0.0643724
free energy = -0.112300848740E+03 energy without entropy= -0.112306646645E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 73( 2) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.1519318E-03 (-0.1791051E-03)
number of electron 53.9999986 magnetization 1.9999994
augmentation part 2.4483788 magnetization 0.0644444
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8127
0.8127
free energy = -0.112301000672E+03 energy without entropy= -0.112306798577E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 73( 3) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.2818325E-05 (-0.4320162E-05)
number of electron 53.9999986 magnetization 1.9999994
augmentation part 2.4483788 magnetization 0.0644444
free energy = -0.112301003490E+03 energy without entropy= -0.112306801395E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.0367 2 -59.0217 3 -58.9070 4 -59.6431 5 -59.6433
6 -59.7529 7 -42.8220 8 -42.3501 9 -42.3354 10 -41.9132
11 -41.9868 12 -41.8738 13 -41.8857 14 -41.8737 15 -41.9784
16 -41.9909 17 -42.0642 18 -41.9734 19 -80.4887 20 -80.4964
21 -80.5783
E-fermi : -4.4202 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 -25.6344 1.00000
2 -25.0455 1.00000
3 -24.9906 1.00000
4 -18.9744 1.00000
5 -17.3238 1.00000
6 -16.8071 1.00000
7 -16.5736 1.00000
8 -14.1414 1.00000
9 -13.2358 1.00000
10 -11.9828 1.00000
11 -11.7474 1.00000
12 -11.2741 1.00000
13 -11.1485 1.00000
14 -10.9168 1.00000
15 -10.8343 1.00000
16 -10.6859 1.00000
17 -10.6627 1.00000
18 -10.4783 1.00000
19 -10.3947 1.00000
20 -8.3804 1.00000
21 -7.6831 1.00000
22 -7.4364 1.00000
23 -7.1799 1.00000
24 -7.0381 1.00000
25 -6.9774 1.00000
26 -6.4417 1.00000
27 -5.4424 1.00000
28 -4.5886 1.00000
29 -1.1026 -0.00000
30 -0.5496 -0.00000
31 -0.3674 -0.00000
32 -0.3027 -0.00000
33 -0.0944 -0.00000
34 0.0028 -0.00000
35 0.0840 -0.00000
36 0.1652 -0.00000
37 0.2096 -0.00000
38 0.2323 -0.00000
39 0.2932 -0.00000
40 0.3287 -0.00000
41 0.3626 -0.00000
42 0.3883 -0.00000
43 0.4044 -0.00000
44 0.4729 -0.00000
45 0.5017 -0.00000
46 0.5215 -0.00000
47 0.5727 -0.00000
48 0.5793 -0.00000
49 0.6092 -0.00000
50 0.6244 -0.00000
51 0.6641 -0.00000
52 0.6837 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5221 1.00000
2 -24.9333 1.00000
3 -24.8838 1.00000
4 -18.5763 1.00000
5 -17.2893 1.00000
6 -16.7777 1.00000
7 -16.5468 1.00000
8 -13.6636 1.00000
9 -13.1119 1.00000
10 -11.9107 1.00000
11 -11.6762 1.00000
12 -11.0417 1.00000
13 -10.9581 1.00000
14 -10.8885 1.00000
15 -10.8019 1.00000
16 -10.6637 1.00000
17 -10.6360 1.00000
18 -10.3672 1.00000
19 -10.1599 1.00000
20 -8.0882 1.00000
21 -7.6116 1.00000
22 -7.2888 1.00000
23 -7.1055 1.00000
24 -6.8580 1.00000
25 -6.8362 1.00000
26 -6.3886 1.00000
27 -2.9276 -0.00000
28 -2.8888 -0.00000
29 -0.8188 -0.00000
30 -0.4722 -0.00000
31 -0.2574 -0.00000
32 -0.1995 -0.00000
33 -0.0495 -0.00000
34 0.1003 -0.00000
35 0.1699 -0.00000
36 0.1816 -0.00000
37 0.2684 -0.00000
38 0.2963 -0.00000
39 0.3370 -0.00000
40 0.3757 -0.00000
41 0.4153 -0.00000
42 0.4426 -0.00000
43 0.4745 -0.00000
44 0.5124 -0.00000
45 0.5274 -0.00000
46 0.5753 -0.00000
47 0.5883 -0.00000
48 0.6186 -0.00000
49 0.6440 -0.00000
50 0.6760 -0.00000
51 0.6926 -0.00000
52 0.7077 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.690 27.479 0.001 0.002 0.001 0.002 0.003 0.002
27.479 38.353 0.001 0.002 0.001 0.002 0.003 0.002
0.001 0.001 4.368 0.003 0.000 8.148 0.005 0.001
0.002 0.002 0.003 4.370 0.000 0.005 8.152 0.000
0.001 0.001 0.000 0.000 4.366 0.001 0.000 8.145
0.002 0.002 8.148 0.005 0.001 15.212 0.010 0.001
0.003 0.003 0.005 8.152 0.000 0.010 15.219 0.001
0.002 0.002 0.001 0.000 8.145 0.001 0.001 15.206
pseudopotential strength for first ion, spin component: 2
19.620 27.382 -0.012 -0.019 -0.003 -0.023 -0.035 -0.005
27.382 38.219 -0.017 -0.026 -0.004 -0.032 -0.049 -0.007
-0.012 -0.017 4.339 -0.005 -0.002 8.096 -0.009 -0.003
-0.019 -0.026 -0.005 4.334 -0.002 -0.009 8.086 -0.003
-0.003 -0.004 -0.002 -0.002 4.342 -0.003 -0.003 8.101
-0.023 -0.032 8.096 -0.009 -0.003 15.114 -0.017 -0.005
-0.035 -0.049 -0.009 8.086 -0.003 -0.017 15.097 -0.005
-0.005 -0.007 -0.003 -0.003 8.101 -0.005 -0.005 15.124
total augmentation occupancy for first ion, spin component: 1
10.245 -5.347 -1.727 -2.451 -0.242 0.627 0.880 0.081
-5.347 3.112 1.168 1.652 0.155 -0.375 -0.521 -0.044
-1.727 1.168 4.959 -1.106 -0.408 -1.570 0.447 0.176
-2.451 1.652 -1.106 3.464 -0.418 0.447 -0.978 0.161
-0.242 0.155 -0.408 -0.418 5.483 0.175 0.161 -1.777
0.627 -0.375 -1.570 0.447 0.175 0.529 -0.162 -0.067
0.880 -0.521 0.447 -0.978 0.161 -0.162 0.311 -0.058
0.081 -0.044 0.176 0.161 -1.777 -0.067 -0.058 0.602
total augmentation occupancy for first ion, spin component: 2
0.600 -0.396 -0.010 -0.030 -0.007 -0.014 -0.017 -0.002
-0.396 0.359 0.167 0.268 0.044 -0.008 -0.016 -0.003
-0.010 0.167 0.288 0.267 0.042 -0.056 -0.010 0.000
-0.030 0.268 0.267 0.521 0.062 -0.011 -0.061 -0.001
-0.007 0.044 0.042 0.062 0.127 -0.000 -0.001 -0.049
-0.014 -0.008 -0.056 -0.011 -0.000 0.016 -0.004 -0.002
-0.017 -0.016 -0.010 -0.061 -0.001 -0.004 0.011 -0.001
-0.002 -0.003 0.000 -0.001 -0.049 -0.002 -0.001 0.019
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1586.67862 1395.08085 266.01689 165.31169 -384.44905 -290.41904
Hartree 2089.95143 1941.39352 1126.03890 86.11610 -315.92604 -238.35057
E(xc) -214.39459 -214.29541 -215.12327 0.36844 0.04522 0.11562
Local -4231.21171 -3892.70002 -1977.42013 -241.05162 699.21036 526.76323
n-local -86.52243 -90.21446 -95.80720 0.99309 -1.43978 -3.55847
augment 13.40470 14.20807 16.03876 -0.36676 0.13116 0.90044
Kinetic 838.36583 842.60928 876.05480 -11.26066 2.43989 4.29865
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.7840055 -2.9740230 -3.2571066 0.1102815 0.0117629 -0.2501311
in kB -0.3717059 -0.3970760 -0.4348719 0.0147242 0.0015705 -0.0333962
external PRESSURE = -0.4012179 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.379E+02 -.614E+02 -.116E+03 0.379E+02 0.620E+02 0.117E+03 -.740E-02 -.590E+00 -.985E+00 -.625E-03 -.529E-03 0.983E-03
0.500E+02 0.115E+03 0.110E+02 -.499E+02 -.118E+03 -.960E+01 -.717E-01 0.282E+01 -.138E+01 -.424E-02 -.566E-02 -.904E-02
-.305E+02 -.785E+02 -.284E+02 0.310E+02 0.799E+02 0.286E+02 -.627E+00 -.150E+01 -.262E+00 0.538E-02 0.718E-02 -.645E-03
0.152E+03 0.115E+03 -.831E+02 -.158E+03 -.117E+03 0.850E+02 0.607E+01 0.225E+01 -.193E+01 0.422E-02 0.531E-02 0.261E-02
-.177E+03 -.106E+03 0.382E+02 0.182E+03 0.111E+03 -.394E+02 -.508E+01 -.455E+01 0.111E+01 0.153E-02 -.758E-04 0.438E-02
0.130E+03 -.162E+03 -.227E+02 -.134E+03 0.167E+03 0.244E+02 0.413E+01 -.524E+01 -.175E+01 0.196E-03 -.365E-02 0.488E-02
0.346E+02 0.245E+02 0.391E+02 -.381E+02 -.265E+02 -.433E+02 0.340E+01 0.206E+01 0.422E+01 0.584E-03 0.459E-03 0.276E-03
0.513E+01 -.520E+02 0.265E+02 -.572E+01 0.567E+02 -.294E+02 0.596E+00 -.458E+01 0.289E+01 0.499E-03 -.153E-03 -.355E-04
-.303E+02 -.918E+01 -.467E+02 0.335E+02 0.950E+01 0.513E+02 -.319E+01 -.326E+00 -.461E+01 0.215E-03 0.414E-03 -.390E-03
0.124E+02 0.737E+02 -.351E+02 -.120E+02 -.789E+02 0.373E+02 -.374E+00 0.522E+01 -.222E+01 0.649E-03 0.278E-03 0.142E-02
0.417E+02 -.192E+02 -.628E+02 -.436E+02 0.226E+02 0.668E+02 0.190E+01 -.339E+01 -.398E+01 0.779E-03 0.150E-02 0.679E-04
0.638E+02 0.238E+02 0.378E+02 -.674E+02 -.239E+02 -.421E+02 0.368E+01 0.567E-01 0.424E+01 0.297E-03 0.107E-02 -.210E-04
-.800E+02 0.177E+02 0.412E+01 0.851E+02 -.203E+02 -.407E+01 -.507E+01 0.258E+01 -.766E-01 0.101E-03 0.612E-04 0.910E-03
-.189E+02 -.425E+02 0.637E+02 0.183E+02 0.452E+02 -.686E+02 0.645E+00 -.266E+01 0.492E+01 0.198E-02 0.116E-02 0.583E-04
-.283E+02 -.579E+02 -.430E+02 0.282E+02 0.618E+02 0.471E+02 0.698E-01 -.379E+01 -.409E+01 -.634E-03 -.906E-03 0.987E-03
0.791E+02 -.404E+01 0.233E+01 -.845E+02 0.248E+01 -.257E+01 0.539E+01 0.156E+01 0.242E+00 -.102E-02 -.584E-04 0.851E-03
0.586E+01 -.447E+02 -.638E+02 -.472E+01 0.463E+02 0.690E+02 -.117E+01 -.165E+01 -.521E+01 0.231E-03 -.104E-02 0.828E-03
0.837E+01 -.705E+02 0.383E+02 -.764E+01 0.749E+02 -.417E+02 -.750E+00 -.440E+01 0.345E+01 0.295E-03 0.575E-03 -.113E-03
-.981E+02 0.193E+03 -.444E+02 0.126E+03 -.214E+03 0.383E+02 -.276E+02 0.215E+02 0.604E+01 0.175E-01 -.152E-01 0.688E-02
-.131E+03 0.123E+03 0.808E+02 0.132E+03 -.155E+03 -.934E+02 -.131E+01 0.321E+02 0.127E+02 -.136E-01 0.120E-01 -.581E-01
0.693E+02 -.283E+02 0.161E+03 -.687E+02 0.139E+02 -.191E+03 -.574E+00 0.144E+02 0.292E+02 -.245E-01 -.254E-01 0.131E-01
-----------------------------------------------------------------------------------------------
0.199E+02 -.518E+02 -.425E+02 0.142E-13 -.355E-13 0.000E+00 -.199E+02 0.519E+02 0.425E+02 -.102E-01 -.227E-01 -.301E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.37088 9.67199 10.69076 -0.009760 0.025321 0.010068
23.58898 9.90232 9.27703 0.031988 -0.000169 0.024878
24.16332 11.01929 9.64692 -0.030455 -0.026757 -0.032324
4.64970 7.73807 11.48377 -0.014258 -0.019401 0.004679
8.76531 10.48618 9.67479 -0.021873 -0.021526 0.003890
4.37623 11.52309 10.21913 -0.003151 0.005412 -0.003476
22.95076 9.53196 8.47874 -0.008834 0.006875 -0.002002
24.04757 11.94910 9.06840 0.006490 0.020123 0.000848
24.78621 11.09030 10.54492 0.003700 -0.000701 0.015864
4.72262 6.72879 11.91287 -0.002230 -0.003639 -0.027100
4.28204 8.42138 12.26722 -0.026222 0.012800 0.028795
3.92754 7.72954 10.65183 -0.017181 -0.013350 0.002464
9.74524 9.98928 9.68915 0.034804 0.016762 -0.027418
8.63574 11.00592 8.71313 -0.007449 -0.006360 -0.032898
8.73738 11.23142 10.48686 0.007290 0.019107 0.016059
3.32045 11.21299 10.17411 0.008009 0.005969 0.004110
4.61352 11.83876 11.24876 -0.022099 0.007160 0.006606
4.52462 12.38119 9.54616 -0.013469 0.003171 -0.014456
5.94742 8.11079 11.01996 -0.000203 -0.008852 -0.014865
7.76361 9.48098 9.83631 0.054660 0.001325 0.005852
5.20628 10.44272 9.79014 0.030245 -0.023270 0.030426
-----------------------------------------------------------------------------------
total drift: -0.009539 -0.007548 -0.025966
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.3010034901 eV
energy without entropy= -112.3068013955 energy(sigma->0) = -112.30293613
d Force = 0.3411359E-03[ 0.243E-03, 0.439E-03] d Energy = 0.3465680E-03-0.543E-05
d Force = 0.1253971E+00[ 0.127E+00, 0.123E+00] d Ewald = 0.1253973E+00-0.189E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000347 1 .order -0.000341 -0.000439 -0.000243
(g-gl).g = 0.257E-02 g.g = 0.241E-02 gl.gl = 0.182E-02
g(Force) = 0.241E-02 g(Stress)= 0.000E+00 ortho = 0.207E-03
gamma = 1.40844
trial = 0.16273
opt step = 0.36529 (harmonic = 0.36529) maximal distance =0.00578026
next E = -112.301150 (d E = -0.00049)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 74( 1) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.5462325E-04 (-0.1123592E-01)
number of electron 53.9999981 magnetization 1.9999994
augmentation part 2.4485755 magnetization 0.0644482
free energy = -0.112300946049E+03 energy without entropy= -0.112306743954E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 74( 2) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.2047867E-03 (-0.2615174E-03)
number of electron 53.9999981 magnetization 1.9999994
augmentation part 2.4481068 magnetization 0.0645343
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8613
0.8613
free energy = -0.112301150835E+03 energy without entropy= -0.112306948741E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 74( 3) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) : 0.2058846E-05 (-0.6748766E-05)
number of electron 53.9999981 magnetization 1.9999994
augmentation part 2.4481068 magnetization 0.0645343
free energy = -0.112301148776E+03 energy without entropy= -0.112306946682E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.0366 2 -59.0201 3 -58.9051 4 -59.6429 5 -59.6425
6 -59.7518 7 -42.8073 8 -42.3484 9 -42.3345 10 -41.9106
11 -41.9863 12 -41.8751 13 -41.8864 14 -41.8741 15 -41.9789
16 -41.9939 17 -42.0653 18 -41.9748 19 -80.4877 20 -80.4942
21 -80.5742
E-fermi : -4.4251 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 -25.6307 1.00000
2 -25.0393 1.00000
3 -24.9887 1.00000
4 -18.9803 1.00000
5 -17.3229 1.00000
6 -16.8061 1.00000
7 -16.5725 1.00000
8 -14.1317 1.00000
9 -13.2332 1.00000
10 -11.9788 1.00000
11 -11.7451 1.00000
12 -11.2745 1.00000
13 -11.1474 1.00000
14 -10.9159 1.00000
15 -10.8335 1.00000
16 -10.6844 1.00000
17 -10.6622 1.00000
18 -10.4788 1.00000
19 -10.3924 1.00000
20 -8.3816 1.00000
21 -7.6810 1.00000
22 -7.4360 1.00000
23 -7.1794 1.00000
24 -7.0426 1.00000
25 -6.9755 1.00000
26 -6.4392 1.00000
27 -5.4368 1.00000
28 -4.5935 1.00000
29 -1.0947 -0.00000
30 -0.5472 -0.00000
31 -0.3681 -0.00000
32 -0.2999 -0.00000
33 -0.0932 -0.00000
34 0.0036 -0.00000
35 0.0856 -0.00000
36 0.1719 -0.00000
37 0.2082 -0.00000
38 0.2344 -0.00000
39 0.2980 -0.00000
40 0.3313 -0.00000
41 0.3638 -0.00000
42 0.3931 -0.00000
43 0.4103 -0.00000
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45 0.5023 -0.00000
46 0.5195 -0.00000
47 0.5727 -0.00000
48 0.5849 -0.00000
49 0.6103 -0.00000
50 0.6330 -0.00000
51 0.6694 -0.00000
52 0.6865 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5183 1.00000
2 -24.9268 1.00000
3 -24.8819 1.00000
4 -18.5825 1.00000
5 -17.2884 1.00000
6 -16.7767 1.00000
7 -16.5458 1.00000
8 -13.6539 1.00000
9 -13.1092 1.00000
10 -11.9065 1.00000
11 -11.6738 1.00000
12 -11.0411 1.00000
13 -10.9582 1.00000
14 -10.8875 1.00000
15 -10.8011 1.00000
16 -10.6627 1.00000
17 -10.6352 1.00000
18 -10.3648 1.00000
19 -10.1592 1.00000
20 -8.0887 1.00000
21 -7.6095 1.00000
22 -7.2879 1.00000
23 -7.1046 1.00000
24 -6.8563 1.00000
25 -6.8410 1.00000
26 -6.3860 1.00000
27 -2.9251 -0.00000
28 -2.8948 -0.00000
29 -0.8112 -0.00000
30 -0.4740 -0.00000
31 -0.2566 -0.00000
32 -0.1993 -0.00000
33 -0.0492 -0.00000
34 0.1008 -0.00000
35 0.1747 -0.00000
36 0.1895 -0.00000
37 0.2701 -0.00000
38 0.3006 -0.00000
39 0.3359 -0.00000
40 0.3778 -0.00000
41 0.4156 -0.00000
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43 0.4770 -0.00000
44 0.5180 -0.00000
45 0.5311 -0.00000
46 0.5747 -0.00000
47 0.5902 -0.00000
48 0.6226 -0.00000
49 0.6454 -0.00000
50 0.6776 -0.00000
51 0.6973 -0.00000
52 0.7082 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.690 27.479 0.001 0.002 0.001 0.002 0.003 0.002
27.479 38.353 0.001 0.002 0.001 0.002 0.004 0.002
0.001 0.001 4.368 0.003 0.000 8.148 0.005 0.001
0.002 0.002 0.003 4.370 0.000 0.005 8.152 0.000
0.001 0.001 0.000 0.000 4.366 0.001 0.000 8.145
0.002 0.002 8.148 0.005 0.001 15.212 0.010 0.001
0.003 0.004 0.005 8.152 0.000 0.010 15.219 0.001
0.002 0.002 0.001 0.000 8.145 0.001 0.001 15.206
pseudopotential strength for first ion, spin component: 2
19.620 27.382 -0.012 -0.019 -0.003 -0.023 -0.035 -0.005
27.382 38.219 -0.017 -0.026 -0.004 -0.032 -0.049 -0.007
-0.012 -0.017 4.339 -0.005 -0.002 8.096 -0.009 -0.003
-0.019 -0.026 -0.005 4.334 -0.002 -0.009 8.086 -0.003
-0.003 -0.004 -0.002 -0.002 4.342 -0.003 -0.003 8.101
-0.023 -0.032 8.096 -0.009 -0.003 15.114 -0.017 -0.005
-0.035 -0.049 -0.009 8.086 -0.003 -0.017 15.097 -0.005
-0.005 -0.007 -0.003 -0.003 8.101 -0.005 -0.005 15.124
total augmentation occupancy for first ion, spin component: 1
10.234 -5.341 -1.732 -2.451 -0.239 0.629 0.880 0.080
-5.341 3.109 1.172 1.652 0.153 -0.376 -0.521 -0.043
-1.732 1.172 4.958 -1.102 -0.405 -1.569 0.445 0.174
-2.451 1.652 -1.102 3.460 -0.416 0.446 -0.976 0.160
-0.239 0.153 -0.405 -0.416 5.474 0.174 0.160 -1.774
0.629 -0.376 -1.569 0.446 0.174 0.529 -0.161 -0.067
0.880 -0.521 0.445 -0.976 0.160 -0.161 0.311 -0.058
0.080 -0.043 0.174 0.160 -1.774 -0.067 -0.058 0.601
total augmentation occupancy for first ion, spin component: 2
0.600 -0.396 -0.010 -0.030 -0.007 -0.014 -0.017 -0.002
-0.396 0.359 0.167 0.268 0.044 -0.008 -0.016 -0.003
-0.010 0.167 0.288 0.267 0.041 -0.056 -0.010 0.000
-0.030 0.268 0.267 0.522 0.061 -0.011 -0.061 -0.001
-0.007 0.044 0.041 0.061 0.127 -0.000 -0.001 -0.049
-0.014 -0.008 -0.056 -0.011 -0.000 0.016 -0.004 -0.002
-0.017 -0.016 -0.010 -0.061 -0.001 -0.004 0.011 -0.001
-0.002 -0.003 0.000 -0.001 -0.049 -0.002 -0.001 0.019
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1586.59960 1395.17645 265.83882 165.81665 -384.59525 -290.14739
Hartree 2090.06017 1941.43497 1125.80044 86.31788 -316.11372 -238.15144
E(xc) -214.39154 -214.29248 -215.11947 0.36918 0.04461 0.11601
Local -4231.27333 -3892.80555 -1977.00251 -241.69783 699.54867 526.28410
n-local -86.52460 -90.20637 -95.78599 0.99530 -1.43137 -3.55256
augment 13.40329 14.20489 16.03365 -0.36770 0.13085 0.90164
Kinetic 838.37877 842.62933 875.98683 -11.29128 2.42762 4.27169
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.8034932 -2.9146187 -3.3040856 0.1422147 0.0114309 -0.2779422
in kB -0.3743078 -0.3891447 -0.4411443 0.0189878 0.0015262 -0.0371094
external PRESSURE = -0.4015322 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.378E+02 -.616E+02 -.116E+03 0.378E+02 0.622E+02 0.117E+03 0.839E-03 -.570E+00 -.981E+00 -.147E-02 -.258E-03 0.174E-02
0.502E+02 0.115E+03 0.112E+02 -.502E+02 -.118E+03 -.977E+01 -.947E-01 0.279E+01 -.141E+01 -.453E-02 -.609E-02 -.105E-01
-.305E+02 -.787E+02 -.285E+02 0.312E+02 0.802E+02 0.287E+02 -.619E+00 -.148E+01 -.255E+00 0.645E-02 0.840E-02 -.758E-03
0.152E+03 0.115E+03 -.829E+02 -.158E+03 -.117E+03 0.848E+02 0.607E+01 0.225E+01 -.192E+01 0.492E-02 0.689E-02 0.325E-02
-.177E+03 -.106E+03 0.385E+02 0.182E+03 0.111E+03 -.396E+02 -.508E+01 -.455E+01 0.112E+01 0.145E-02 0.118E-03 0.584E-02
0.130E+03 -.162E+03 -.227E+02 -.134E+03 0.167E+03 0.245E+02 0.414E+01 -.523E+01 -.175E+01 -.514E-03 -.384E-02 0.626E-02
0.346E+02 0.245E+02 0.391E+02 -.379E+02 -.265E+02 -.432E+02 0.338E+01 0.205E+01 0.421E+01 0.750E-03 0.636E-03 0.391E-03
0.513E+01 -.520E+02 0.265E+02 -.571E+01 0.566E+02 -.294E+02 0.595E+00 -.458E+01 0.289E+01 0.606E-03 -.310E-03 0.837E-05
-.303E+02 -.917E+01 -.467E+02 0.335E+02 0.950E+01 0.513E+02 -.319E+01 -.325E+00 -.461E+01 0.154E-03 0.445E-03 -.585E-03
0.123E+02 0.737E+02 -.351E+02 -.119E+02 -.789E+02 0.372E+02 -.379E+00 0.521E+01 -.222E+01 0.728E-03 0.446E-03 0.181E-02
0.416E+02 -.192E+02 -.628E+02 -.436E+02 0.226E+02 0.668E+02 0.189E+01 -.338E+01 -.399E+01 0.926E-03 0.203E-02 0.607E-04
0.637E+02 0.238E+02 0.379E+02 -.675E+02 -.239E+02 -.421E+02 0.368E+01 0.583E-01 0.424E+01 0.341E-03 0.143E-02 0.131E-04
-.800E+02 0.177E+02 0.422E+01 0.852E+02 -.202E+02 -.418E+01 -.507E+01 0.258E+01 -.703E-01 0.557E-04 0.660E-04 0.121E-02
-.188E+02 -.424E+02 0.637E+02 0.182E+02 0.451E+02 -.687E+02 0.658E+00 -.265E+01 0.493E+01 0.248E-02 0.154E-02 0.143E-03
-.283E+02 -.580E+02 -.429E+02 0.283E+02 0.618E+02 0.470E+02 0.638E-01 -.380E+01 -.409E+01 -.105E-02 -.115E-02 0.138E-02
0.791E+02 -.395E+01 0.238E+01 -.845E+02 0.238E+01 -.263E+01 0.540E+01 0.157E+01 0.248E+00 -.125E-02 0.127E-03 0.112E-02
0.586E+01 -.447E+02 -.637E+02 -.471E+01 0.464E+02 0.689E+02 -.117E+01 -.165E+01 -.521E+01 0.146E-03 -.130E-02 0.949E-03
0.840E+01 -.705E+02 0.383E+02 -.767E+01 0.749E+02 -.418E+02 -.750E+00 -.440E+01 0.345E+01 0.219E-03 0.638E-03 -.219E-05
-.978E+02 0.193E+03 -.442E+02 0.125E+03 -.214E+03 0.381E+02 -.276E+02 0.215E+02 0.609E+01 0.209E-01 -.183E-01 0.879E-02
-.131E+03 0.123E+03 0.801E+02 0.133E+03 -.155E+03 -.926E+02 -.133E+01 0.321E+02 0.126E+02 -.173E-01 0.156E-01 -.709E-01
0.690E+02 -.285E+02 0.161E+03 -.683E+02 0.142E+02 -.191E+03 -.637E+00 0.143E+02 0.293E+02 -.310E-01 -.302E-01 0.168E-01
-----------------------------------------------------------------------------------------------
0.200E+02 -.519E+02 -.425E+02 -.284E-13 -.320E-13 0.284E-13 -.200E+02 0.519E+02 0.425E+02 -.170E-01 -.231E-01 -.330E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.37089 9.67298 10.69308 -0.012752 0.022576 -0.014469
23.58921 9.90329 9.27778 -0.034827 -0.091289 -0.039958
24.16309 11.01914 9.64717 0.003367 0.040556 -0.012854
4.64924 7.73768 11.48316 -0.010137 -0.026966 0.015693
8.76541 10.48622 9.67472 -0.029725 -0.026914 0.004635
4.37600 11.52368 10.21924 0.018063 -0.006385 -0.011712
22.95070 9.53131 8.47818 0.024049 0.028903 0.041510
24.04737 11.94900 9.06836 0.008831 0.018552 0.005346
24.78649 11.09002 10.54502 0.000844 0.002178 0.013334
4.72297 6.72814 11.91192 -0.002733 -0.001267 -0.031008
4.28202 8.41970 12.26791 -0.031497 0.015297 0.026042
3.92694 7.72896 10.65144 -0.018234 -0.010313 0.002522
9.74543 9.98958 9.68785 0.036054 0.017603 -0.027695
8.63333 11.00444 8.71267 -0.005375 -0.004818 -0.034496
8.73873 11.23267 10.48569 0.007311 0.018908 0.017753
3.32102 11.21203 10.17322 0.000389 0.006699 0.009484
4.61366 11.83989 11.24868 -0.027204 0.004763 0.005160
4.52422 12.38122 9.54586 -0.015651 0.010572 -0.015907
5.94656 8.11155 11.01979 0.003831 -0.010007 -0.012865
7.76440 9.48054 9.83952 0.052962 0.009476 0.012036
5.20775 10.44400 9.78973 0.032434 -0.018124 0.047450
-----------------------------------------------------------------------------------
total drift: -0.012444 -0.011622 -0.030923
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.3011487764 eV
energy without entropy= -112.3069466818 energy(sigma->0) = -112.30308141
d Force = 0.1529175E-03[ 0.290E-05, 0.303E-03] d Energy = 0.1452863E-03 0.763E-05
d Force = 0.1614938E+00[ 0.164E+00, 0.158E+00] d Ewald = 0.1614942E+00-0.378E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 75( 1) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.1952426E-03 (-0.8045392E-02)
number of electron 53.9999979 magnetization 1.9999994
augmentation part 2.4482601 magnetization 0.0645006
free energy = -0.112301346078E+03 energy without entropy= -0.112307143983E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 75( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1664755E-03 (-0.1831310E-03)
number of electron 53.9999979 magnetization 1.9999994
augmentation part 2.4478941 magnetization 0.0645699
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9018
0.9018
free energy = -0.112301512553E+03 energy without entropy= -0.112307310459E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 75( 3) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.1174879E-04 (-0.4235905E-05)
number of electron 53.9999979 magnetization 1.9999994
augmentation part 2.4479642 magnetization 0.0645550
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3474
0.9100 1.7849
free energy = -0.112301524302E+03 energy without entropy= -0.112307322208E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 75( 4) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1225281E-04 (-0.1939118E-05)
number of electron 53.9999979 magnetization 1.9999994
augmentation part 2.4481317 magnetization 0.0645414
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3167
2.3641 0.9150 0.6710
free energy = -0.112301536555E+03 energy without entropy= -0.112307334460E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 75( 5) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.6325957E-05 (-0.4695529E-06)
number of electron 53.9999979 magnetization 1.9999994
augmentation part 2.4481317 magnetization 0.0645414
free energy = -0.112301542881E+03 energy without entropy= -0.112307340786E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.0371 2 -59.0209 3 -58.9056 4 -59.6421 5 -59.6412
6 -59.7530 7 -42.8098 8 -42.3504 9 -42.3320 10 -41.9111
11 -41.9841 12 -41.8725 13 -41.8813 14 -41.8672 15 -41.9744
16 -41.9969 17 -42.0667 18 -41.9755 19 -80.4876 20 -80.4932
21 -80.5756
E-fermi : -4.4293 XC(G=0): -0.2795 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.6295 1.00000
2 -25.0383 1.00000
3 -24.9874 1.00000
4 -18.9781 1.00000
5 -17.3214 1.00000
6 -16.8062 1.00000
7 -16.5686 1.00000
8 -14.1325 1.00000
9 -13.2321 1.00000
10 -11.9777 1.00000
11 -11.7433 1.00000
12 -11.2748 1.00000
13 -11.1469 1.00000
14 -10.9153 1.00000
15 -10.8322 1.00000
16 -10.6828 1.00000
17 -10.6615 1.00000
18 -10.4772 1.00000
19 -10.3905 1.00000
20 -8.3822 1.00000
21 -7.6799 1.00000
22 -7.4372 1.00000
23 -7.1767 1.00000
24 -7.0415 1.00000
25 -6.9744 1.00000
26 -6.4373 1.00000
27 -5.4383 1.00000
28 -4.5977 1.00000
29 -1.0969 -0.00000
30 -0.5503 -0.00000
31 -0.3667 -0.00000
32 -0.3088 -0.00000
33 -0.0949 -0.00000
34 0.0017 -0.00000
35 0.0827 -0.00000
36 0.1727 -0.00000
37 0.2071 -0.00000
38 0.2297 -0.00000
39 0.2913 -0.00000
40 0.3308 -0.00000
41 0.3599 -0.00000
42 0.3913 -0.00000
43 0.4077 -0.00000
44 0.4699 -0.00000
45 0.4953 -0.00000
46 0.5128 -0.00000
47 0.5653 -0.00000
48 0.5769 -0.00000
49 0.6095 -0.00000
50 0.6342 -0.00000
51 0.6729 -0.00000
52 0.6842 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5171 1.00000
2 -24.9260 1.00000
3 -24.8804 1.00000
4 -18.5803 1.00000
5 -17.2870 1.00000
6 -16.7768 1.00000
7 -16.5419 1.00000
8 -13.6547 1.00000
9 -13.1080 1.00000
10 -11.9054 1.00000
11 -11.6720 1.00000
12 -11.0408 1.00000
13 -10.9584 1.00000
14 -10.8868 1.00000
15 -10.7996 1.00000
16 -10.6613 1.00000
17 -10.6345 1.00000
18 -10.3629 1.00000
19 -10.1582 1.00000
20 -8.0888 1.00000
21 -7.6084 1.00000
22 -7.2890 1.00000
23 -7.1017 1.00000
24 -6.8555 1.00000
25 -6.8398 1.00000
26 -6.3840 1.00000
27 -2.9264 -0.00000
28 -2.8986 -0.00000
29 -0.8133 -0.00000
30 -0.4731 -0.00000
31 -0.2512 -0.00000
32 -0.1902 -0.00000
33 -0.0477 -0.00000
34 0.1034 -0.00000
35 0.1816 -0.00000
36 0.1902 -0.00000
37 0.2765 -0.00000
38 0.2950 -0.00000
39 0.3423 -0.00000
40 0.3806 -0.00000
41 0.4241 -0.00000
42 0.4444 -0.00000
43 0.4797 -0.00000
44 0.5227 -0.00000
45 0.5351 -0.00000
46 0.5790 -0.00000
47 0.5959 -0.00000
48 0.6216 -0.00000
49 0.6574 -0.00000
50 0.6812 -0.00000
51 0.7045 -0.00000
52 0.7174 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.690 27.479 0.001 0.002 0.001 0.002 0.003 0.002
27.479 38.353 0.001 0.002 0.001 0.002 0.004 0.002
0.001 0.001 4.368 0.003 0.000 8.148 0.005 0.001
0.002 0.002 0.003 4.370 0.000 0.005 8.152 0.000
0.001 0.001 0.000 0.000 4.366 0.001 0.000 8.145
0.002 0.002 8.148 0.005 0.001 15.211 0.010 0.001
0.003 0.004 0.005 8.152 0.000 0.010 15.218 0.001
0.002 0.002 0.001 0.000 8.145 0.001 0.001 15.206
pseudopotential strength for first ion, spin component: 2
19.620 27.382 -0.012 -0.019 -0.003 -0.023 -0.035 -0.005
27.382 38.219 -0.017 -0.026 -0.004 -0.032 -0.049 -0.007
-0.012 -0.017 4.339 -0.005 -0.002 8.096 -0.009 -0.003
-0.019 -0.026 -0.005 4.334 -0.001 -0.009 8.086 -0.003
-0.003 -0.004 -0.002 -0.001 4.342 -0.003 -0.003 8.101
-0.023 -0.032 8.096 -0.009 -0.003 15.114 -0.017 -0.005
-0.035 -0.049 -0.009 8.086 -0.003 -0.017 15.097 -0.005
-0.005 -0.007 -0.003 -0.003 8.101 -0.005 -0.005 15.124
total augmentation occupancy for first ion, spin component: 1
10.223 -5.334 -1.732 -2.452 -0.246 0.629 0.881 0.083
-5.334 3.104 1.171 1.652 0.156 -0.376 -0.521 -0.045
-1.732 1.171 4.959 -1.100 -0.406 -1.570 0.445 0.174
-2.452 1.652 -1.100 3.458 -0.408 0.445 -0.975 0.157
-0.246 0.156 -0.406 -0.408 5.469 0.174 0.157 -1.772
0.629 -0.376 -1.570 0.445 0.174 0.529 -0.161 -0.067
0.881 -0.521 0.445 -0.975 0.157 -0.161 0.311 -0.057
0.083 -0.045 0.174 0.157 -1.772 -0.067 -0.057 0.600
total augmentation occupancy for first ion, spin component: 2
0.600 -0.396 -0.009 -0.030 -0.007 -0.014 -0.017 -0.002
-0.396 0.358 0.166 0.268 0.044 -0.009 -0.016 -0.003
-0.009 0.166 0.288 0.267 0.041 -0.056 -0.010 0.000
-0.030 0.268 0.267 0.522 0.061 -0.011 -0.061 -0.001
-0.007 0.044 0.041 0.061 0.127 -0.000 -0.001 -0.049
-0.014 -0.009 -0.056 -0.011 -0.000 0.016 -0.004 -0.002
-0.017 -0.016 -0.010 -0.061 -0.001 -0.004 0.011 -0.001
-0.002 -0.003 0.000 -0.001 -0.049 -0.002 -0.001 0.019
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1586.55225 1395.31454 265.46667 166.08313 -384.87855 -289.88150
Hartree 2090.12466 1941.50227 1125.45550 86.48817 -316.25144 -238.03486
E(xc) -214.38236 -214.28305 -215.11025 0.36990 0.04411 0.11516
Local -4231.29862 -3892.99425 -1976.28398 -242.11709 699.92541 525.90050
n-local -86.52632 -90.20229 -95.77514 0.98478 -1.43011 -3.54170
augment 13.40578 14.20666 16.03529 -0.36741 0.13168 0.90222
Kinetic 838.36021 842.59551 875.93279 -11.29134 2.42683 4.26991
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.8202486 -2.9164706 -3.3349676 0.1501461 -0.0320818 -0.2702637
in kB -0.3765449 -0.3893919 -0.4452675 0.0200467 -0.0042834 -0.0360842
external PRESSURE = -0.4037347 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.379E+02 -.617E+02 -.117E+03 0.378E+02 0.623E+02 0.118E+03 0.445E-01 -.581E+00 -.972E+00 -.535E-03 0.236E-02 0.597E-03
0.502E+02 0.115E+03 0.111E+02 -.502E+02 -.118E+03 -.972E+01 -.930E-01 0.280E+01 -.141E+01 -.176E-03 -.740E-03 -.404E-03
-.305E+02 -.787E+02 -.285E+02 0.311E+02 0.802E+02 0.287E+02 -.619E+00 -.149E+01 -.251E+00 0.351E-03 0.823E-03 -.609E-04
0.152E+03 0.115E+03 -.828E+02 -.158E+03 -.117E+03 0.847E+02 0.607E+01 0.226E+01 -.191E+01 -.299E-02 -.163E-02 0.772E-03
-.177E+03 -.106E+03 0.387E+02 0.182E+03 0.111E+03 -.399E+02 -.507E+01 -.454E+01 0.113E+01 -.784E-03 0.302E-03 -.271E-03
0.130E+03 -.162E+03 -.227E+02 -.134E+03 0.167E+03 0.244E+02 0.415E+01 -.523E+01 -.175E+01 -.846E-03 0.138E-02 0.106E-03
0.346E+02 0.245E+02 0.391E+02 -.379E+02 -.265E+02 -.432E+02 0.338E+01 0.205E+01 0.421E+01 -.184E-04 -.112E-03 -.135E-03
0.512E+01 -.520E+02 0.265E+02 -.571E+01 0.566E+02 -.294E+02 0.595E+00 -.458E+01 0.289E+01 0.502E-04 0.106E-03 -.789E-04
-.303E+02 -.915E+01 -.466E+02 0.335E+02 0.947E+01 0.513E+02 -.319E+01 -.322E+00 -.461E+01 0.151E-03 0.490E-04 0.902E-04
0.123E+02 0.737E+02 -.350E+02 -.119E+02 -.789E+02 0.372E+02 -.383E+00 0.522E+01 -.221E+01 -.333E-03 -.548E-04 0.638E-04
0.416E+02 -.191E+02 -.628E+02 -.435E+02 0.225E+02 0.668E+02 0.189E+01 -.338E+01 -.399E+01 -.290E-03 0.481E-04 0.181E-03
0.637E+02 0.238E+02 0.379E+02 -.674E+02 -.239E+02 -.421E+02 0.368E+01 0.590E-01 0.424E+01 -.312E-03 -.128E-03 0.347E-04
-.800E+02 0.176E+02 0.432E+01 0.851E+02 -.202E+02 -.428E+01 -.506E+01 0.257E+01 -.630E-01 0.145E-03 -.105E-03 -.878E-04
-.187E+02 -.424E+02 0.638E+02 0.181E+02 0.450E+02 -.687E+02 0.667E+00 -.264E+01 0.492E+01 -.594E-04 0.120E-03 -.177E-03
-.284E+02 -.580E+02 -.428E+02 0.283E+02 0.619E+02 0.469E+02 0.561E-01 -.380E+01 -.408E+01 -.322E-03 0.306E-03 0.374E-03
0.791E+02 -.388E+01 0.243E+01 -.845E+02 0.231E+01 -.267E+01 0.540E+01 0.158E+01 0.252E+00 -.102E-03 0.235E-03 -.216E-04
0.588E+01 -.447E+02 -.637E+02 -.474E+01 0.464E+02 0.689E+02 -.117E+01 -.166E+01 -.521E+01 -.410E-04 0.157E-03 0.541E-04
0.844E+01 -.705E+02 0.383E+02 -.771E+01 0.749E+02 -.418E+02 -.748E+00 -.440E+01 0.346E+01 -.174E-03 0.302E-04 0.132E-03
-.976E+02 0.193E+03 -.441E+02 0.125E+03 -.214E+03 0.379E+02 -.275E+02 0.215E+02 0.615E+01 -.306E-02 0.217E-02 -.134E-03
-.131E+03 0.123E+03 0.794E+02 0.133E+03 -.155E+03 -.918E+02 -.133E+01 0.322E+02 0.124E+02 0.309E-02 0.750E-03 0.786E-02
0.688E+02 -.287E+02 0.162E+03 -.681E+02 0.144E+02 -.191E+03 -.678E+00 0.143E+02 0.293E+02 0.422E-02 0.317E-02 0.167E-02
-----------------------------------------------------------------------------------------------
0.199E+02 -.519E+02 -.426E+02 0.142E-13 -.853E-13 0.000E+00 -.199E+02 0.519E+02 0.425E+02 -.203E-02 0.923E-02 0.106E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.37077 9.67398 10.69478 0.005292 0.005182 -0.024052
23.58905 9.90317 9.27799 -0.028816 -0.077661 -0.038039
24.16294 11.01943 9.64724 0.003030 0.022515 -0.007493
4.64878 7.73711 11.48283 -0.008755 -0.009543 0.019402
8.76520 10.48599 9.67471 -0.011864 -0.010927 0.000427
4.37600 11.52409 10.21922 0.029856 -0.013067 -0.014827
22.95088 9.53108 8.47813 0.024116 0.029114 0.042816
24.04729 11.94911 9.06838 0.008374 0.020302 0.004221
24.78672 11.08982 10.54524 -0.005664 0.003134 0.004672
4.72323 6.72762 11.91086 -0.002193 -0.010557 -0.028350
4.28170 8.41851 12.26871 -0.030747 0.008262 0.015632
3.92628 7.72840 10.65115 -0.016870 -0.008422 0.005009
9.74594 9.98999 9.68655 0.027166 0.021922 -0.027446
8.63135 11.00321 8.71196 -0.004345 -0.008059 -0.026763
8.73987 11.23385 10.48493 0.006814 0.010852 0.009910
3.32148 11.21134 10.17261 -0.002498 0.004899 0.011258
4.61350 11.84085 11.24867 -0.030008 0.001994 0.000283
4.52374 12.38134 9.54546 -0.015678 0.012105 -0.016544
5.94591 8.11206 11.01952 0.000523 -0.005817 -0.009733
7.76555 9.48028 9.84218 0.030614 0.004184 0.029709
5.20924 10.44483 9.78987 0.021654 -0.000413 0.049906
-----------------------------------------------------------------------------------
total drift: -0.006850 -0.002830 -0.022488
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.3015428810 eV
energy without entropy= -112.3073407864 energy(sigma->0) = -112.30347552
d Force = 0.3364304E-03[ 0.308E-03, 0.365E-03] d Energy = 0.3941046E-03-0.577E-04
d Force = 0.2814069E+00[ 0.284E+00, 0.279E+00] d Ewald = 0.2814068E+00 0.880E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000394 1 .order -0.000336 -0.000365 -0.000308
(g-gl).g = 0.190E-02 g.g = 0.178E-02 gl.gl = 0.241E-02
g(Force) = 0.178E-02 g(Stress)= 0.000E+00 ortho = 0.143E-04
gamma = 0.79170
trial = 0.20325
opt step = 0.81298 (harmonic = 1.30339) maximal distance =0.01065672
next E = -112.302319 (d E = -0.00117)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 76( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.1020446E-02 (-0.7340060E-01)
number of electron 53.9999972 magnetization 1.9999994
augmentation part 2.4476278 magnetization 0.0645479
free energy = -0.112300516109E+03 energy without entropy= -0.112306314014E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 76( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1467382E-02 (-0.1750720E-02)
number of electron 53.9999972 magnetization 1.9999994
augmentation part 2.4467276 magnetization 0.0647675
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8359
0.8359
free energy = -0.112301983491E+03 energy without entropy= -0.112307781396E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 76( 3) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.4203304E-04 (-0.3640257E-04)
number of electron 53.9999972 magnetization 1.9999994
augmentation part 2.4469771 magnetization 0.0647102
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1847
0.8923 1.4771
free energy = -0.112302025524E+03 energy without entropy= -0.112307823429E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 76( 4) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1727736E-04 (-0.1729464E-04)
number of electron 53.9999972 magnetization 1.9999994
augmentation part 2.4474482 magnetization 0.0646749
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2904
2.3137 0.9188 0.6389
free energy = -0.112302042801E+03 energy without entropy= -0.112307840707E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 76( 5) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.2776278E-04 (-0.4556876E-05)
number of electron 53.9999972 magnetization 1.9999994
augmentation part 2.4473686 magnetization 0.0646732
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1786
2.3916 0.8555 0.8555 0.6116
free energy = -0.112302070564E+03 energy without entropy= -0.112307868469E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 76( 6) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.8809929E-05 (-0.9600949E-06)
number of electron 53.9999972 magnetization 1.9999994
augmentation part 2.4473686 magnetization 0.0646732
free energy = -0.112302079374E+03 energy without entropy= -0.112307877279E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.0399 2 -59.0233 3 -58.9080 4 -59.6427 5 -59.6367
6 -59.7596 7 -42.8099 8 -42.3552 9 -42.3246 10 -41.9169
11 -41.9752 12 -41.8716 13 -41.8647 14 -41.8486 15 -41.9582
16 -42.0069 17 -42.0724 18 -41.9828 19 -80.4804 20 -80.4891
21 -80.5802
E-fermi : -4.4409 XC(G=0): -0.2821 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.6260 1.00000
2 -25.0369 1.00000
3 -24.9820 1.00000
4 -18.9732 1.00000
5 -17.3183 1.00000
6 -16.8084 1.00000
7 -16.5572 1.00000
8 -14.1320 1.00000
9 -13.2290 1.00000
10 -11.9751 1.00000
11 -11.7373 1.00000
12 -11.2753 1.00000
13 -11.1460 1.00000
14 -10.9148 1.00000
15 -10.8289 1.00000
16 -10.6793 1.00000
17 -10.6601 1.00000
18 -10.4717 1.00000
19 -10.3843 1.00000
20 -8.3837 1.00000
21 -7.6763 1.00000
22 -7.4406 1.00000
23 -7.1695 1.00000
24 -7.0383 1.00000
25 -6.9704 1.00000
26 -6.4324 1.00000
27 -5.4430 1.00000
28 -4.6092 1.00000
29 -1.1020 -0.00000
30 -0.5536 -0.00000
31 -0.3623 -0.00000
32 -0.3097 -0.00000
33 -0.0951 -0.00000
34 0.0022 -0.00000
35 0.0875 -0.00000
36 0.1658 -0.00000
37 0.2145 -0.00000
38 0.2326 -0.00000
39 0.2860 -0.00000
40 0.3243 -0.00000
41 0.3642 -0.00000
42 0.3927 -0.00000
43 0.4019 -0.00000
44 0.4719 -0.00000
45 0.4950 -0.00000
46 0.5097 -0.00000
47 0.5595 -0.00000
48 0.5732 -0.00000
49 0.6114 -0.00000
50 0.6279 -0.00000
51 0.6657 -0.00000
52 0.6818 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5134 1.00000
2 -24.9247 1.00000
3 -24.8743 1.00000
4 -18.5754 1.00000
5 -17.2837 1.00000
6 -16.7791 1.00000
7 -16.5304 1.00000
8 -13.6538 1.00000
9 -13.1047 1.00000
10 -11.9028 1.00000
11 -11.6659 1.00000
12 -11.0405 1.00000
13 -10.9588 1.00000
14 -10.8859 1.00000
15 -10.7956 1.00000
16 -10.6582 1.00000
17 -10.6332 1.00000
18 -10.3567 1.00000
19 -10.1543 1.00000
20 -8.0895 1.00000
21 -7.6050 1.00000
22 -7.2918 1.00000
23 -7.0936 1.00000
24 -6.8520 1.00000
25 -6.8365 1.00000
26 -6.3786 1.00000
27 -2.9288 -0.00000
28 -2.9119 -0.00000
29 -0.8181 -0.00000
30 -0.4763 -0.00000
31 -0.2422 -0.00000
32 -0.1862 -0.00000
33 -0.0490 -0.00000
34 0.0995 -0.00000
35 0.1821 -0.00000
36 0.1898 -0.00000
37 0.2777 -0.00000
38 0.2793 -0.00000
39 0.3427 -0.00000
40 0.3846 -0.00000
41 0.4291 -0.00000
42 0.4448 -0.00000
43 0.4767 -0.00000
44 0.5172 -0.00000
45 0.5301 -0.00000
46 0.5609 -0.00000
47 0.5917 -0.00000
48 0.6143 -0.00000
49 0.6648 -0.00000
50 0.6780 -0.00000
51 0.6955 -0.00000
52 0.7275 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.690 27.479 0.001 0.002 0.001 0.002 0.003 0.002
27.479 38.353 0.002 0.003 0.001 0.003 0.005 0.002
0.001 0.002 4.368 0.003 0.000 8.148 0.005 0.000
0.002 0.003 0.003 4.370 0.000 0.005 8.152 0.000
0.001 0.001 0.000 0.000 4.366 0.000 0.000 8.145
0.002 0.003 8.148 0.005 0.000 15.211 0.009 0.001
0.003 0.005 0.005 8.152 0.000 0.009 15.218 0.001
0.002 0.002 0.000 0.000 8.145 0.001 0.001 15.206
pseudopotential strength for first ion, spin component: 2
19.620 27.382 -0.012 -0.018 -0.002 -0.022 -0.035 -0.005
27.382 38.219 -0.017 -0.026 -0.003 -0.031 -0.048 -0.006
-0.012 -0.017 4.339 -0.005 -0.002 8.095 -0.009 -0.003
-0.018 -0.026 -0.005 4.334 -0.001 -0.009 8.086 -0.003
-0.002 -0.003 -0.002 -0.001 4.342 -0.003 -0.003 8.101
-0.022 -0.031 8.095 -0.009 -0.003 15.113 -0.017 -0.005
-0.035 -0.048 -0.009 8.086 -0.003 -0.017 15.096 -0.005
-0.005 -0.006 -0.003 -0.003 8.101 -0.005 -0.005 15.123
total augmentation occupancy for first ion, spin component: 1
10.200 -5.320 -1.721 -2.459 -0.266 0.626 0.884 0.092
-5.320 3.096 1.165 1.657 0.168 -0.374 -0.523 -0.049
-1.721 1.165 4.955 -1.096 -0.409 -1.569 0.443 0.176
-2.459 1.657 -1.096 3.449 -0.383 0.443 -0.972 0.148
-0.266 0.168 -0.409 -0.383 5.452 0.175 0.148 -1.766
0.626 -0.374 -1.569 0.443 0.175 0.529 -0.161 -0.067
0.884 -0.523 0.443 -0.972 0.148 -0.161 0.309 -0.053
0.092 -0.049 0.176 0.148 -1.766 -0.067 -0.053 0.598
total augmentation occupancy for first ion, spin component: 2
0.599 -0.395 -0.009 -0.030 -0.007 -0.014 -0.017 -0.002
-0.395 0.358 0.166 0.269 0.044 -0.009 -0.016 -0.003
-0.009 0.166 0.287 0.267 0.040 -0.056 -0.010 0.001
-0.030 0.269 0.267 0.523 0.061 -0.011 -0.061 -0.001
-0.007 0.044 0.040 0.061 0.126 0.000 -0.001 -0.049
-0.014 -0.009 -0.056 -0.011 0.000 0.016 -0.004 -0.002
-0.017 -0.016 -0.010 -0.061 -0.001 -0.004 0.011 -0.001
-0.002 -0.003 0.001 -0.001 -0.049 -0.002 -0.001 0.019
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1586.37927 1395.70718 264.37614 166.87543 -385.72929 -289.07471
Hartree 2090.26388 1941.66520 1124.38502 86.99732 -316.67359 -237.66480
E(xc) -214.35853 -214.25877 -215.08620 0.37182 0.04231 0.11306
Local -4231.32188 -3893.53987 -1974.14385 -243.37529 701.06968 524.71758
n-local -86.51702 -90.16772 -95.72170 0.95893 -1.41830 -3.50379
augment 13.40611 14.20354 16.03098 -0.36666 0.13459 0.90397
Kinetic 838.27830 842.45219 875.73884 -11.29268 2.43427 4.26304
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9257146 -2.9941065 -3.4766207 0.1688589 -0.1403324 -0.2456482
in kB -0.3906261 -0.3997575 -0.4641802 0.0225452 -0.0187365 -0.0327977
external PRESSURE = -0.4181879 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.380E+02 -.619E+02 -.117E+03 0.379E+02 0.625E+02 0.118E+03 0.167E+00 -.616E+00 -.954E+00 -.286E-02 0.125E-02 0.854E-03
0.502E+02 0.115E+03 0.109E+02 -.501E+02 -.118E+03 -.956E+01 -.842E-01 0.281E+01 -.141E+01 -.416E-03 -.121E-02 -.439E-03
-.304E+02 -.786E+02 -.284E+02 0.310E+02 0.801E+02 0.287E+02 -.616E+00 -.152E+01 -.238E+00 0.252E-03 0.132E-02 -.992E-04
0.152E+03 0.115E+03 -.825E+02 -.159E+03 -.117E+03 0.844E+02 0.606E+01 0.229E+01 -.190E+01 -.221E-03 -.210E-02 -.120E-02
-.177E+03 -.107E+03 0.394E+02 0.182E+03 0.111E+03 -.406E+02 -.503E+01 -.453E+01 0.117E+01 -.300E-02 -.203E-03 -.101E-02
0.130E+03 -.161E+03 -.226E+02 -.134E+03 0.167E+03 0.243E+02 0.418E+01 -.522E+01 -.175E+01 -.238E-02 0.274E-02 -.655E-03
0.345E+02 0.245E+02 0.391E+02 -.378E+02 -.265E+02 -.433E+02 0.338E+01 0.206E+01 0.421E+01 -.114E-04 -.164E-03 -.145E-03
0.512E+01 -.520E+02 0.265E+02 -.571E+01 0.567E+02 -.294E+02 0.595E+00 -.459E+01 0.290E+01 0.537E-04 0.171E-03 -.110E-03
-.303E+02 -.908E+01 -.466E+02 0.335E+02 0.940E+01 0.512E+02 -.319E+01 -.311E+00 -.459E+01 0.218E-03 0.863E-04 0.142E-03
0.122E+02 0.738E+02 -.349E+02 -.118E+02 -.791E+02 0.371E+02 -.395E+00 0.523E+01 -.221E+01 -.211E-03 0.181E-03 -.276E-03
0.416E+02 -.189E+02 -.629E+02 -.435E+02 0.223E+02 0.668E+02 0.188E+01 -.335E+01 -.399E+01 -.267E-03 0.145E-03 0.912E-04
0.637E+02 0.238E+02 0.379E+02 -.674E+02 -.238E+02 -.421E+02 0.368E+01 0.603E-01 0.424E+01 -.146E-03 -.128E-03 -.141E-03
-.800E+02 0.175E+02 0.461E+01 0.851E+02 -.200E+02 -.459E+01 -.506E+01 0.255E+01 -.420E-01 0.828E-04 -.343E-03 -.251E-03
-.185E+02 -.422E+02 0.639E+02 0.178E+02 0.447E+02 -.689E+02 0.691E+00 -.261E+01 0.491E+01 -.504E-03 0.122E-03 -.429E-03
-.286E+02 -.582E+02 -.425E+02 0.285E+02 0.620E+02 0.465E+02 0.345E-01 -.381E+01 -.405E+01 -.862E-03 0.586E-03 0.654E-03
0.791E+02 -.369E+01 0.255E+01 -.845E+02 0.209E+01 -.279E+01 0.540E+01 0.160E+01 0.263E+00 -.163E-03 0.494E-03 -.162E-03
0.594E+01 -.448E+02 -.636E+02 -.481E+01 0.464E+02 0.688E+02 -.117E+01 -.166E+01 -.520E+01 -.351E-03 0.364E-03 -.804E-04
0.855E+01 -.704E+02 0.384E+02 -.782E+01 0.748E+02 -.419E+02 -.742E+00 -.440E+01 0.347E+01 -.540E-03 -.499E-04 0.199E-03
-.969E+02 0.192E+03 -.436E+02 0.124E+03 -.214E+03 0.373E+02 -.275E+02 0.214E+02 0.630E+01 -.741E-02 0.146E-02 -.129E-02
-.132E+03 0.124E+03 0.773E+02 0.133E+03 -.156E+03 -.894E+02 -.132E+01 0.324E+02 0.121E+02 0.532E-02 -.884E-03 0.178E-01
0.682E+02 -.294E+02 0.162E+03 -.675E+02 0.153E+02 -.191E+03 -.780E+00 0.142E+02 0.294E+02 0.799E-02 0.744E-02 0.115E-02
-----------------------------------------------------------------------------------------------
0.198E+02 -.520E+02 -.426E+02 -.114E-12 0.604E-13 0.284E-13 -.198E+02 0.520E+02 0.426E+02 -.544E-02 0.113E-01 0.146E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.37042 9.67699 10.69988 0.054419 -0.053505 -0.056409
23.58856 9.90281 9.27861 -0.003882 -0.029150 -0.026339
24.16248 11.02027 9.64744 0.001737 -0.037112 0.007709
4.64740 7.73539 11.48184 -0.007840 0.039965 0.031018
8.76457 10.48530 9.67469 0.041499 0.039627 -0.015132
4.37600 11.52531 10.21915 0.061993 -0.030922 -0.023128
22.95143 9.53038 8.47800 0.022225 0.029385 0.044994
24.04705 11.94944 9.06843 0.007595 0.027658 0.001345
24.78742 11.08923 10.54588 -0.024326 0.007368 -0.019357
4.72399 6.72603 11.90769 -0.000360 -0.035986 -0.019797
4.28074 8.41494 12.27112 -0.028576 -0.012703 -0.014919
3.92430 7.72672 10.65027 -0.011808 -0.001874 0.014778
9.74746 9.99122 9.68264 0.001085 0.035397 -0.025686
8.62543 10.99953 8.70983 0.001009 -0.017883 0.000445
8.74330 11.23737 10.48264 0.005678 -0.011954 -0.012256
3.32286 11.20926 10.17076 -0.008337 0.002156 0.018068
4.61303 11.84370 11.24864 -0.038056 -0.004893 -0.013079
4.52232 12.38172 9.54427 -0.014737 0.016264 -0.016463
5.94396 8.11359 11.01873 -0.002020 0.003159 -0.000725
7.76901 9.47950 9.85018 -0.042350 -0.011898 0.070004
5.21370 10.44735 9.79028 -0.014948 0.046899 0.054928
-----------------------------------------------------------------------------------
total drift: -0.008090 -0.002697 -0.022956
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.3020793739 eV
energy without entropy= -112.3078772792 energy(sigma->0) = -112.30401201
d Force = 0.5457947E-03[ 0.168E-03, 0.924E-03] d Energy = 0.5364929E-03 0.930E-05
d Force = 0.8708619E+00[ 0.891E+00, 0.851E+00] d Ewald = 0.8708598E+00 0.205E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 77( 1) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.2124790E-03 (-0.1587655E-01)
number of electron 53.9999970 magnetization 1.9999994
augmentation part 2.4474011 magnetization 0.0646654
free energy = -0.112302283043E+03 energy without entropy= -0.112308080948E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 77( 2) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.3238136E-03 (-0.3802227E-03)
number of electron 53.9999970 magnetization 1.9999994
augmentation part 2.4470826 magnetization 0.0647250
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8531
0.8531
free energy = -0.112302606857E+03 energy without entropy= -0.112308404762E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 77( 3) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.1494271E-04 (-0.7519555E-05)
number of electron 53.9999970 magnetization 1.9999994
augmentation part 2.4471814 magnetization 0.0646964
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1403
0.9115 1.3690
free energy = -0.112302621799E+03 energy without entropy= -0.112308419705E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 77( 4) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.8373926E-05 (-0.3085674E-05)
number of electron 53.9999970 magnetization 1.9999994
augmentation part 2.4471814 magnetization 0.0646964
free energy = -0.112302630173E+03 energy without entropy= -0.112308428079E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.0380 2 -59.0237 3 -58.9090 4 -59.6430 5 -59.6384
6 -59.7594 7 -42.8175 8 -42.3520 9 -42.3243 10 -41.9147
11 -41.9766 12 -41.8696 13 -41.8652 14 -41.8491 15 -41.9575
16 -42.0014 17 -42.0704 18 -41.9809 19 -80.4809 20 -80.4910
21 -80.5820
E-fermi : -4.4395 XC(G=0): -0.2815 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.6276 1.00000
2 -25.0404 1.00000
3 -24.9805 1.00000
4 -18.9707 1.00000
5 -17.3191 1.00000
6 -16.8075 1.00000
7 -16.5575 1.00000
8 -14.1356 1.00000
9 -13.2293 1.00000
10 -11.9780 1.00000
11 -11.7361 1.00000
12 -11.2741 1.00000
13 -11.1463 1.00000
14 -10.9140 1.00000
15 -10.8293 1.00000
16 -10.6786 1.00000
17 -10.6597 1.00000
18 -10.4712 1.00000
19 -10.3831 1.00000
20 -8.3841 1.00000
21 -7.6758 1.00000
22 -7.4399 1.00000
23 -7.1726 1.00000
24 -7.0367 1.00000
25 -6.9699 1.00000
26 -6.4325 1.00000
27 -5.4450 1.00000
28 -4.6079 1.00000
29 -1.1047 -0.00000
30 -0.5557 -0.00000
31 -0.3631 -0.00000
32 -0.3108 -0.00000
33 -0.0942 -0.00000
34 0.0032 -0.00000
35 0.0880 -0.00000
36 0.1661 -0.00000
37 0.2160 -0.00000
38 0.2319 -0.00000
39 0.2864 -0.00000
40 0.3252 -0.00000
41 0.3679 -0.00000
42 0.3925 -0.00000
43 0.4010 -0.00000
44 0.4756 -0.00000
45 0.4974 -0.00000
46 0.5128 -0.00000
47 0.5618 -0.00000
48 0.5707 -0.00000
49 0.6161 -0.00000
50 0.6261 -0.00000
51 0.6698 -0.00000
52 0.6838 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5150 1.00000
2 -24.9282 1.00000
3 -24.8730 1.00000
4 -18.5727 1.00000
5 -17.2845 1.00000
6 -16.7782 1.00000
7 -16.5308 1.00000
8 -13.6576 1.00000
9 -13.1052 1.00000
10 -11.9058 1.00000
11 -11.6647 1.00000
12 -11.0407 1.00000
13 -10.9578 1.00000
14 -10.8853 1.00000
15 -10.7957 1.00000
16 -10.6573 1.00000
17 -10.6332 1.00000
18 -10.3556 1.00000
19 -10.1540 1.00000
20 -8.0895 1.00000
21 -7.6044 1.00000
22 -7.2912 1.00000
23 -7.0967 1.00000
24 -6.8518 1.00000
25 -6.8348 1.00000
26 -6.3787 1.00000
27 -2.9300 -0.00000
28 -2.9101 -0.00000
29 -0.8207 -0.00000
30 -0.4768 -0.00000
31 -0.2465 -0.00000
32 -0.1871 -0.00000
33 -0.0506 -0.00000
34 0.0971 -0.00000
35 0.1791 -0.00000
36 0.1899 -0.00000
37 0.2781 -0.00000
38 0.2795 -0.00000
39 0.3415 -0.00000
40 0.3831 -0.00000
41 0.4264 -0.00000
42 0.4443 -0.00000
43 0.4789 -0.00000
44 0.5170 -0.00000
45 0.5323 -0.00000
46 0.5637 -0.00000
47 0.5898 -0.00000
48 0.6134 -0.00000
49 0.6630 -0.00000
50 0.6792 -0.00000
51 0.6927 -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
19.690 27.479 0.001 0.002 0.001 0.002 0.003 0.002
27.479 38.353 0.002 0.003 0.001 0.003 0.004 0.003
0.001 0.002 4.368 0.003 0.000 8.148 0.005 0.000
0.002 0.003 0.003 4.370 0.000 0.005 8.152 0.000
0.001 0.001 0.000 0.000 4.366 0.000 0.000 8.145
0.002 0.003 8.148 0.005 0.000 15.211 0.009 0.001
0.003 0.004 0.005 8.152 0.000 0.009 15.218 0.001
0.002 0.003 0.000 0.000 8.145 0.001 0.001 15.206
pseudopotential strength for first ion, spin component: 2
19.620 27.381 -0.012 -0.018 -0.002 -0.022 -0.035 -0.004
27.381 38.218 -0.017 -0.026 -0.003 -0.031 -0.048 -0.006
-0.012 -0.017 4.339 -0.005 -0.002 8.095 -0.009 -0.003
-0.018 -0.026 -0.005 4.334 -0.001 -0.009 8.086 -0.003
-0.002 -0.003 -0.002 -0.001 4.342 -0.003 -0.003 8.101
-0.022 -0.031 8.095 -0.009 -0.003 15.113 -0.017 -0.005
-0.035 -0.048 -0.009 8.086 -0.003 -0.017 15.096 -0.005
-0.004 -0.006 -0.003 -0.003 8.101 -0.005 -0.005 15.123
total augmentation occupancy for first ion, spin component: 1
10.208 -5.324 -1.723 -2.464 -0.259 0.626 0.885 0.089
-5.324 3.099 1.166 1.660 0.163 -0.374 -0.524 -0.048
-1.723 1.166 4.958 -1.093 -0.409 -1.570 0.442 0.176
-2.464 1.660 -1.093 3.449 -0.384 0.443 -0.972 0.148
-0.259 0.163 -0.409 -0.384 5.460 0.175 0.148 -1.769
0.626 -0.374 -1.570 0.443 0.175 0.529 -0.160 -0.067
0.885 -0.524 0.442 -0.972 0.148 -0.160 0.309 -0.053
0.089 -0.048 0.176 0.148 -1.769 -0.067 -0.053 0.599
total augmentation occupancy for first ion, spin component: 2
0.599 -0.395 -0.009 -0.031 -0.007 -0.014 -0.017 -0.002
-0.395 0.358 0.166 0.269 0.043 -0.008 -0.016 -0.003
-0.009 0.166 0.287 0.267 0.040 -0.056 -0.010 0.001
-0.031 0.269 0.267 0.523 0.060 -0.011 -0.061 -0.001
-0.007 0.043 0.040 0.060 0.126 0.000 -0.001 -0.049
-0.014 -0.008 -0.056 -0.011 0.000 0.016 -0.004 -0.002
-0.017 -0.016 -0.010 -0.061 -0.001 -0.004 0.011 -0.001
-0.002 -0.003 0.001 -0.001 -0.049 -0.002 -0.001 0.019
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1586.70063 1395.94292 263.77643 166.82922 -386.07276 -289.12133
Hartree 2090.48438 1941.92379 1123.88135 87.14354 -316.94169 -237.57778
E(xc) -214.35625 -214.25537 -215.08330 0.37102 0.04150 0.11269
Local -4231.85877 -3894.05280 -1973.03155 -243.52633 701.66395 524.64008
n-local -86.50500 -90.17199 -95.72606 0.96233 -1.42409 -3.51491
augment 13.40855 14.20756 16.03459 -0.36524 0.13752 0.90677
Kinetic 838.25184 842.43442 875.73952 -11.28228 2.46873 4.30252
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9304782 -3.0273351 -3.4648674 0.1322606 -0.1268394 -0.2519636
in kB -0.3912622 -0.4041940 -0.4626110 0.0176587 -0.0169349 -0.0336409
external PRESSURE = -0.4193557 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.378E+02 -.620E+02 -.118E+03 0.377E+02 0.626E+02 0.119E+03 0.142E+00 -.609E+00 -.935E+00 0.434E-03 0.342E-02 -.115E-02
0.501E+02 0.115E+03 0.109E+02 -.500E+02 -.118E+03 -.947E+01 -.735E-01 0.282E+01 -.140E+01 0.503E-03 0.203E-03 -.996E-05
-.303E+02 -.786E+02 -.284E+02 0.309E+02 0.801E+02 0.286E+02 -.617E+00 -.152E+01 -.243E+00 0.427E-03 0.363E-03 -.253E-03
0.152E+03 0.115E+03 -.824E+02 -.158E+03 -.117E+03 0.844E+02 0.606E+01 0.229E+01 -.190E+01 -.472E-02 -.860E-04 0.125E-02
-.177E+03 -.107E+03 0.398E+02 0.182E+03 0.111E+03 -.410E+02 -.502E+01 -.453E+01 0.119E+01 -.361E-03 0.989E-03 0.320E-03
0.130E+03 -.161E+03 -.225E+02 -.134E+03 0.167E+03 0.243E+02 0.418E+01 -.521E+01 -.175E+01 -.433E-03 0.469E-03 0.144E-03
0.345E+02 0.245E+02 0.391E+02 -.379E+02 -.266E+02 -.433E+02 0.338E+01 0.206E+01 0.422E+01 -.111E-03 -.880E-04 -.243E-03
0.511E+01 -.520E+02 0.265E+02 -.570E+01 0.566E+02 -.294E+02 0.593E+00 -.458E+01 0.289E+01 0.110E-03 -.118E-03 0.333E-04
-.303E+02 -.907E+01 -.466E+02 0.335E+02 0.939E+01 0.511E+02 -.319E+01 -.311E+00 -.459E+01 0.418E-04 0.498E-04 -.108E-03
0.121E+02 0.738E+02 -.348E+02 -.117E+02 -.791E+02 0.370E+02 -.400E+00 0.523E+01 -.220E+01 -.548E-03 -.243E-03 0.547E-03
0.415E+02 -.189E+02 -.629E+02 -.435E+02 0.222E+02 0.669E+02 0.188E+01 -.335E+01 -.400E+01 -.365E-03 0.480E-03 0.140E-03
0.637E+02 0.238E+02 0.379E+02 -.674E+02 -.239E+02 -.421E+02 0.368E+01 0.635E-01 0.423E+01 -.492E-03 0.191E-03 -.278E-03
-.800E+02 0.174E+02 0.474E+01 0.851E+02 -.200E+02 -.473E+01 -.506E+01 0.254E+01 -.330E-01 -.927E-04 -.424E-04 0.580E-04
-.183E+02 -.420E+02 0.640E+02 0.176E+02 0.446E+02 -.689E+02 0.704E+00 -.260E+01 0.492E+01 0.392E-03 0.422E-03 -.146E-03
-.286E+02 -.582E+02 -.424E+02 0.286E+02 0.620E+02 0.464E+02 0.284E-01 -.381E+01 -.404E+01 -.623E-03 -.162E-03 0.231E-03
0.791E+02 -.363E+01 0.258E+01 -.845E+02 0.204E+01 -.283E+01 0.539E+01 0.160E+01 0.264E+00 -.209E-03 0.229E-03 -.192E-05
0.601E+01 -.448E+02 -.636E+02 -.489E+01 0.465E+02 0.688E+02 -.116E+01 -.167E+01 -.520E+01 0.981E-04 -.230E-03 -.626E-04
0.863E+01 -.704E+02 0.385E+02 -.791E+01 0.748E+02 -.419E+02 -.733E+00 -.440E+01 0.346E+01 0.468E-04 -.897E-04 -.235E-04
-.966E+02 0.192E+03 -.434E+02 0.124E+03 -.214E+03 0.371E+02 -.275E+02 0.214E+02 0.635E+01 0.144E-02 0.413E-02 -.124E-02
-.132E+03 0.124E+03 0.765E+02 0.133E+03 -.156E+03 -.884E+02 -.139E+01 0.324E+02 0.120E+02 -.576E-02 0.317E-02 -.651E-02
0.679E+02 -.295E+02 0.162E+03 -.670E+02 0.154E+02 -.191E+03 -.859E+00 0.142E+02 0.293E+02 -.174E-03 -.228E-02 -.117E-02
-----------------------------------------------------------------------------------------------
0.199E+02 -.520E+02 -.426E+02 -.568E-13 0.888E-13 -.284E-13 -.199E+02 0.520E+02 0.425E+02 -.104E-01 0.108E-01 -.847E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.37085 9.67766 10.70138 0.037309 -0.055031 -0.044823
23.58832 9.90235 9.27859 0.025287 0.005546 0.001623
24.16231 11.02023 9.64761 -0.008173 -0.047959 -0.004682
4.64674 7.73511 11.48176 -0.001588 0.028301 0.019680
8.76475 10.48544 9.67453 0.034873 0.036388 -0.013282
4.37666 11.52549 10.21887 0.038035 -0.018357 -0.018195
22.95190 9.53041 8.47843 0.004005 0.018247 0.023466
24.04704 11.94987 9.06847 0.008030 0.015047 0.008547
24.78745 11.08906 10.54594 -0.025262 0.007483 -0.019145
4.72430 6.72500 11.90617 -0.000700 -0.028969 -0.019183
4.28003 8.41334 12.27196 -0.029351 -0.009337 -0.013808
3.92336 7.72600 10.65007 -0.006240 0.002922 0.022450
9.74810 9.99210 9.68075 -0.002682 0.034240 -0.023696
8.62299 10.99782 8.70896 0.000325 -0.018158 0.005045
8.74478 11.23870 10.48157 0.005956 -0.013897 -0.015791
3.32334 11.20842 10.17020 0.004242 0.005042 0.019782
4.61243 11.84482 11.24848 -0.037118 -0.005254 -0.015622
4.52157 12.38205 9.54361 -0.012593 0.012891 -0.012607
5.94314 8.11425 11.01839 -0.006762 -0.000749 0.006527
7.76998 9.47906 9.85421 -0.019358 -0.003081 0.048076
5.21538 10.44889 9.79104 -0.008234 0.034684 0.045639
-----------------------------------------------------------------------------------
total drift: -0.012530 -0.007955 -0.034531
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.3026301732 eV
energy without entropy= -112.3084280786 energy(sigma->0) = -112.30456281
d Force = 0.5082057E-03[ 0.422E-03, 0.595E-03] d Energy = 0.5507993E-03-0.426E-04
d Force = 0.4260774E-01[ 0.465E-01, 0.387E-01] d Ewald = 0.4260787E-01-0.136E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000551 1 .order -0.000508 -0.000595 -0.000422
(g-gl).g = 0.204E-02 g.g = 0.239E-02 gl.gl = 0.178E-02
g(Force) = 0.239E-02 g(Stress)= 0.000E+00 ortho = 0.275E-03
gamma = 1.14528
trial = 0.21959
opt step = 0.75550 (harmonic = 0.75550) maximal distance =0.01389353
next E = -112.303102 (d E = -0.00102)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 78( 1) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) : 0.1147738E-02 (-0.9457207E-01)
number of electron 53.9999970 magnetization 1.9999994
augmentation part 2.4477392 magnetization 0.0645832
free energy = -0.112301474062E+03 energy without entropy= -0.112307271967E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 78( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1791283E-02 (-0.2221824E-02)
number of electron 53.9999970 magnetization 1.9999994
augmentation part 2.4470333 magnetization 0.0647560
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8543
0.8543
free energy = -0.112303265344E+03 energy without entropy= -0.112309063250E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 78( 3) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.9075555E-04 (-0.4500998E-04)
number of electron 53.9999970 magnetization 1.9999994
augmentation part 2.4472064 magnetization 0.0646949
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1507
0.9105 1.3909
free energy = -0.112303356100E+03 energy without entropy= -0.112309154005E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 78( 4) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.3202700E-04 (-0.1917349E-04)
number of electron 53.9999970 magnetization 1.9999994
augmentation part 2.4476785 magnetization 0.0646165
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2920
2.2971 0.9362 0.6428
free energy = -0.112303388127E+03 energy without entropy= -0.112309186032E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 78( 5) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.4470712E-04 (-0.5451853E-05)
number of electron 53.9999970 magnetization 1.9999994
augmentation part 2.4476200 magnetization 0.0646096
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1813
2.3750 0.8670 0.8670 0.6162
free energy = -0.112303432834E+03 energy without entropy= -0.112309230739E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 78( 6) ---------------------------------------
eigenvalue-minimisations : 196
total energy-change (2. order) :-0.1113040E-04 (-0.9719084E-06)
number of electron 53.9999970 magnetization 1.9999994
augmentation part 2.4474822 magnetization 0.0646331
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1919
2.4505 1.0958 1.0958 0.6985 0.6190
free energy = -0.112303443964E+03 energy without entropy= -0.112309241870E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 78( 7) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.9335712E-05 (-0.1796996E-06)
number of electron 53.9999970 magnetization 1.9999994
augmentation part 2.4474822 magnetization 0.0646331
free energy = -0.112303453300E+03 energy without entropy= -0.112309251205E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.0349 2 -59.0239 3 -58.9124 4 -59.6430 5 -59.6450
6 -59.7581 7 -42.8358 8 -42.3441 9 -42.3237 10 -41.9074
11 -41.9803 12 -41.8629 13 -41.8699 14 -41.8527 15 -41.9595
16 -41.9858 17 -42.0630 18 -41.9726 19 -80.4725 20 -80.4969
21 -80.5837
E-fermi : -4.4357 XC(G=0): -0.2794 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.6297 1.00000
2 -25.0481 1.00000
3 -24.9740 1.00000
4 -18.9650 1.00000
5 -17.3207 1.00000
6 -16.8038 1.00000
7 -16.5588 1.00000
8 -14.1443 1.00000
9 -13.2292 1.00000
10 -11.9836 1.00000
11 -11.7325 1.00000
12 -11.2713 1.00000
13 -11.1462 1.00000
14 -10.9110 1.00000
15 -10.8299 1.00000
16 -10.6778 1.00000
17 -10.6569 1.00000
18 -10.4700 1.00000
19 -10.3796 1.00000
20 -8.3844 1.00000
21 -7.6736 1.00000
22 -7.4369 1.00000
23 -7.1794 1.00000
24 -7.0328 1.00000
25 -6.9672 1.00000
26 -6.4314 1.00000
27 -5.4498 1.00000
28 -4.6041 1.00000
29 -1.1111 -0.00000
30 -0.5533 -0.00000
31 -0.3688 -0.00000
32 -0.3111 -0.00000
33 -0.0913 -0.00000
34 0.0054 -0.00000
35 0.0884 -0.00000
36 0.1678 -0.00000
37 0.2140 -0.00000
38 0.2351 -0.00000
39 0.2872 -0.00000
40 0.3279 -0.00000
41 0.3688 -0.00000
42 0.3893 -0.00000
43 0.4079 -0.00000
44 0.4818 -0.00000
45 0.5041 -0.00000
46 0.5212 -0.00000
47 0.5705 -0.00000
48 0.5802 -0.00000
49 0.6222 -0.00000
50 0.6243 -0.00000
51 0.6733 -0.00000
52 0.6903 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5170 1.00000
2 -24.9360 1.00000
3 -24.8665 1.00000
4 -18.5664 1.00000
5 -17.2860 1.00000
6 -16.7744 1.00000
7 -16.5320 1.00000
8 -13.6669 1.00000
9 -13.1055 1.00000
10 -11.9115 1.00000
11 -11.6610 1.00000
12 -11.0402 1.00000
13 -10.9555 1.00000
14 -10.8827 1.00000
15 -10.7959 1.00000
16 -10.6555 1.00000
17 -10.6318 1.00000
18 -10.3524 1.00000
19 -10.1532 1.00000
20 -8.0888 1.00000
21 -7.6021 1.00000
22 -7.2887 1.00000
23 -7.1038 1.00000
24 -6.8493 1.00000
25 -6.8308 1.00000
26 -6.3773 1.00000
27 -2.9329 -0.00000
28 -2.9057 -0.00000
29 -0.8269 -0.00000
30 -0.4730 -0.00000
31 -0.2539 -0.00000
32 -0.1871 -0.00000
33 -0.0477 -0.00000
34 0.0966 -0.00000
35 0.1752 -0.00000
36 0.1877 -0.00000
37 0.2754 -0.00000
38 0.2793 -0.00000
39 0.3350 -0.00000
40 0.3852 -0.00000
41 0.4241 -0.00000
42 0.4452 -0.00000
43 0.4804 -0.00000
44 0.5182 -0.00000
45 0.5326 -0.00000
46 0.5614 -0.00000
47 0.5860 -0.00000
48 0.6104 -0.00000
49 0.6575 -0.00000
50 0.6779 -0.00000
51 0.6890 -0.00000
52 0.7236 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.690 27.478 0.001 0.002 0.001 0.002 0.003 0.002
27.478 38.352 0.002 0.003 0.001 0.003 0.004 0.003
0.001 0.002 4.368 0.003 0.000 8.148 0.005 0.000
0.002 0.003 0.003 4.370 0.000 0.005 8.152 0.000
0.001 0.001 0.000 0.000 4.366 0.000 0.000 8.145
0.002 0.003 8.148 0.005 0.000 15.211 0.009 0.001
0.003 0.004 0.005 8.152 0.000 0.009 15.218 0.001
0.002 0.003 0.000 0.000 8.145 0.001 0.001 15.206
pseudopotential strength for first ion, spin component: 2
19.620 27.381 -0.012 -0.019 -0.002 -0.022 -0.035 -0.004
27.381 38.218 -0.016 -0.026 -0.003 -0.031 -0.048 -0.006
-0.012 -0.016 4.339 -0.005 -0.002 8.096 -0.009 -0.003
-0.019 -0.026 -0.005 4.334 -0.001 -0.009 8.086 -0.003
-0.002 -0.003 -0.002 -0.001 4.342 -0.003 -0.003 8.101
-0.022 -0.031 8.096 -0.009 -0.003 15.114 -0.017 -0.006
-0.035 -0.048 -0.009 8.086 -0.003 -0.017 15.097 -0.005
-0.004 -0.006 -0.003 -0.003 8.101 -0.006 -0.005 15.124
total augmentation occupancy for first ion, spin component: 1
10.232 -5.339 -1.725 -2.477 -0.238 0.627 0.891 0.081
-5.339 3.107 1.167 1.668 0.150 -0.375 -0.527 -0.043
-1.725 1.167 4.965 -1.087 -0.411 -1.573 0.440 0.176
-2.477 1.668 -1.087 3.448 -0.385 0.441 -0.971 0.148
-0.238 0.150 -0.411 -0.385 5.483 0.176 0.148 -1.778
0.627 -0.375 -1.573 0.441 0.176 0.530 -0.160 -0.068
0.891 -0.527 0.440 -0.971 0.148 -0.160 0.309 -0.054
0.081 -0.043 0.176 0.148 -1.778 -0.068 -0.054 0.603
total augmentation occupancy for first ion, spin component: 2
0.599 -0.395 -0.009 -0.030 -0.007 -0.014 -0.017 -0.002
-0.395 0.358 0.165 0.269 0.042 -0.008 -0.016 -0.003
-0.009 0.165 0.286 0.267 0.039 -0.056 -0.010 0.001
-0.030 0.269 0.267 0.523 0.059 -0.011 -0.061 -0.001
-0.007 0.042 0.039 0.059 0.126 0.000 -0.001 -0.049
-0.014 -0.008 -0.056 -0.011 0.000 0.016 -0.004 -0.002
-0.017 -0.016 -0.010 -0.061 -0.001 -0.004 0.011 -0.001
-0.002 -0.003 0.001 -0.001 -0.049 -0.002 -0.001 0.019
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1587.46453 1396.48394 262.33488 166.70372 -386.90375 -289.20780
Hartree 2090.99403 1942.49558 1122.64856 87.49836 -317.58307 -237.34903
E(xc) -214.35206 -214.24872 -215.07762 0.36905 0.03959 0.11191
Local -4233.13193 -3895.22278 -1970.35137 -243.88005 703.09380 524.40877
n-local -86.46466 -90.16452 -95.72104 0.97008 -1.43387 -3.53942
augment 13.41001 14.21240 16.03808 -0.36202 0.14452 0.91327
Kinetic 838.16938 842.36899 875.71969 -11.25796 2.54703 4.39422
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9665581 -3.1309528 -3.4646699 0.0411714 -0.0957596 -0.2680751
in kB -0.3960793 -0.4180285 -0.4625846 0.0054970 -0.0127853 -0.0357920
external PRESSURE = -0.4255641 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.374E+02 -.621E+02 -.118E+03 0.373E+02 0.627E+02 0.119E+03 0.906E-01 -.592E+00 -.892E+00 0.750E-03 -.234E-03 -.175E-02
0.499E+02 0.115E+03 0.107E+02 -.497E+02 -.117E+03 -.925E+01 -.463E-01 0.284E+01 -.137E+01 -.714E-03 -.125E-02 -.674E-03
-.302E+02 -.785E+02 -.283E+02 0.308E+02 0.800E+02 0.286E+02 -.622E+00 -.152E+01 -.253E+00 -.268E-04 -.235E-03 0.293E-03
0.152E+03 0.115E+03 -.823E+02 -.158E+03 -.117E+03 0.842E+02 0.606E+01 0.227E+01 -.192E+01 0.484E-03 -.123E-02 -.150E-02
-.177E+03 -.106E+03 0.406E+02 0.182E+03 0.111E+03 -.418E+02 -.502E+01 -.455E+01 0.123E+01 0.137E-02 0.108E-02 -.282E-02
0.131E+03 -.162E+03 -.224E+02 -.135E+03 0.167E+03 0.241E+02 0.417E+01 -.520E+01 -.175E+01 0.161E-02 -.802E-03 -.213E-02
0.345E+02 0.246E+02 0.392E+02 -.380E+02 -.266E+02 -.435E+02 0.340E+01 0.207E+01 0.425E+01 0.695E-04 -.564E-04 0.641E-04
0.509E+01 -.520E+02 0.265E+02 -.567E+01 0.565E+02 -.293E+02 0.588E+00 -.457E+01 0.288E+01 -.276E-04 0.122E-03 -.851E-04
-.303E+02 -.905E+01 -.466E+02 0.335E+02 0.937E+01 0.511E+02 -.319E+01 -.309E+00 -.459E+01 0.286E-04 -.359E-04 0.705E-04
0.120E+02 0.739E+02 -.346E+02 -.116E+02 -.792E+02 0.367E+02 -.412E+00 0.523E+01 -.218E+01 -.513E-04 -.229E-03 -.200E-03
0.415E+02 -.187E+02 -.630E+02 -.435E+02 0.221E+02 0.670E+02 0.188E+01 -.334E+01 -.401E+01 -.134E-03 -.131E-03 -.677E-05
0.637E+02 0.238E+02 0.379E+02 -.673E+02 -.239E+02 -.420E+02 0.367E+01 0.715E-01 0.422E+01 -.642E-04 -.232E-03 -.421E-03
-.800E+02 0.173E+02 0.507E+01 0.851E+02 -.198E+02 -.508E+01 -.506E+01 0.253E+01 -.105E-01 0.250E-03 0.840E-04 -.601E-03
-.180E+02 -.418E+02 0.642E+02 0.173E+02 0.443E+02 -.691E+02 0.735E+00 -.258E+01 0.492E+01 0.251E-03 -.788E-04 -.457E-03
-.287E+02 -.583E+02 -.421E+02 0.287E+02 0.621E+02 0.461E+02 0.132E-01 -.382E+01 -.403E+01 0.164E-03 0.213E-03 -.299E-03
0.790E+02 -.350E+01 0.266E+01 -.844E+02 0.190E+01 -.290E+01 0.537E+01 0.161E+01 0.267E+00 -.566E-04 -.141E-03 -.408E-03
0.619E+01 -.449E+02 -.636E+02 -.509E+01 0.465E+02 0.687E+02 -.114E+01 -.168E+01 -.519E+01 0.232E-03 0.839E-05 -.163E-03
0.882E+01 -.703E+02 0.385E+02 -.812E+01 0.747E+02 -.420E+02 -.713E+00 -.439E+01 0.346E+01 0.261E-03 -.116E-03 -.457E-03
-.957E+02 0.192E+03 -.430E+02 0.123E+03 -.213E+03 0.365E+02 -.274E+02 0.213E+02 0.647E+01 -.531E-03 0.207E-02 -.398E-02
-.133E+03 0.124E+03 0.745E+02 0.135E+03 -.157E+03 -.861E+02 -.157E+01 0.325E+02 0.116E+02 0.133E-02 -.198E-02 0.106E-01
0.669E+02 -.299E+02 0.162E+03 -.659E+02 0.157E+02 -.191E+03 -.104E+01 0.142E+02 0.293E+02 0.710E-02 0.408E-02 -.801E-03
-----------------------------------------------------------------------------------------------
0.202E+02 -.521E+02 -.425E+02 -.568E-13 -.107E-13 -.284E-13 -.202E+02 0.521E+02 0.425E+02 0.123E-01 0.916E-03 -.570E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.37191 9.67930 10.70506 -0.002270 -0.062156 -0.016029
23.58774 9.90123 9.27853 0.098425 0.095268 0.071090
24.16189 11.02012 9.64802 -0.035018 -0.077342 -0.036469
4.64514 7.73442 11.48157 0.010524 -0.001747 -0.008708
8.76518 10.48577 9.67412 0.018570 0.027018 -0.009182
4.37826 11.52592 10.21820 -0.021431 0.014446 -0.008464
22.95303 9.53046 8.47946 -0.041743 -0.010039 -0.031667
24.04700 11.95091 9.06856 0.008391 -0.016957 0.024562
24.78752 11.08866 10.54608 -0.028517 0.006800 -0.020680
4.72506 6.72248 11.90246 -0.002911 -0.013925 -0.018765
4.27832 8.40942 12.27399 -0.032627 -0.002568 -0.012964
3.92106 7.72426 10.64957 0.005575 0.013824 0.039418
9.74967 9.99426 9.67615 -0.013496 0.031117 -0.020451
8.61706 10.99365 8.70683 -0.001962 -0.019751 0.015314
8.74837 11.24194 10.47895 0.005837 -0.020770 -0.027522
3.32452 11.20638 10.16881 0.033854 0.010887 0.022121
4.61097 11.84757 11.24811 -0.035605 -0.007178 -0.023787
4.51975 12.38284 9.54199 -0.008138 0.004608 -0.005345
5.94113 8.11587 11.01757 -0.023377 -0.004090 0.018285
7.77237 9.47797 9.86407 0.045551 0.016024 0.022168
5.21948 10.45264 9.79288 0.020367 0.016532 0.027074
-----------------------------------------------------------------------------------
total drift: -0.006553 -0.002722 -0.024875
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.3034533000 eV
energy without entropy= -112.3092512053 energy(sigma->0) = -112.30538594
d Force = 0.7418988E-03[ 0.454E-03, 0.103E-02] d Energy = 0.8231268E-03-0.812E-04
d Force = 0.1365830E+00[ 0.160E+00, 0.113E+00] d Ewald = 0.1365856E+00-0.265E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 79( 1) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) : 0.8492766E-02 (-0.3784634E+00)
number of electron 53.9999983 magnetization 1.9999994
augmentation part 2.4480269 magnetization 0.0644663
free energy = -0.112294951198E+03 energy without entropy= -0.112300749104E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 79( 2) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.7368951E-02 (-0.8902909E-02)
number of electron 53.9999983 magnetization 1.9999994
augmentation part 2.4471404 magnetization 0.0647705
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8460
0.8460
free energy = -0.112302320149E+03 energy without entropy= -0.112308118055E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 79( 3) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) :-0.2415397E-03 (-0.1795890E-03)
number of electron 53.9999983 magnetization 1.9999994
augmentation part 2.4472688 magnetization 0.0646744
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1645
0.9219 1.4071
free energy = -0.112302561689E+03 energy without entropy= -0.112308359594E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 79( 4) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.1199027E-03 (-0.7813030E-04)
number of electron 53.9999983 magnetization 1.9999995
augmentation part 2.4480349 magnetization 0.0645345
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2964
2.2957 0.9431 0.6502
free energy = -0.112302681592E+03 energy without entropy= -0.112308479497E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 79( 5) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.2069965E-03 (-0.2271698E-04)
number of electron 53.9999983 magnetization 1.9999995
augmentation part 2.4479299 magnetization 0.0645152
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1737
2.3645 0.8548 0.8548 0.6205
free energy = -0.112302888588E+03 energy without entropy= -0.112308686494E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 79( 6) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.2791157E-04 (-0.4223538E-05)
number of electron 53.9999983 magnetization 1.9999995
augmentation part 2.4476941 magnetization 0.0645427
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1916
2.4457 1.1015 1.1015 0.6891 0.6200
free energy = -0.112302916500E+03 energy without entropy= -0.112308714405E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 79( 7) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.2288228E-04 (-0.5763804E-06)
number of electron 53.9999983 magnetization 1.9999995
augmentation part 2.4476969 magnetization 0.0645424
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1975
2.4397 1.2763 1.2763 0.7938 0.7938 0.6048
free energy = -0.112302939382E+03 energy without entropy= -0.112308737287E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 79( 8) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.2959518E-04 (-0.3587273E-06)
number of electron 53.9999983 magnetization 1.9999995
augmentation part 2.4476840 magnetization 0.0645420
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2417
2.5512 1.8645 1.0678 0.9575 0.9575 0.6892 0.6041
free energy = -0.112302968977E+03 energy without entropy= -0.112308766883E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 79( 9) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1912982E-04 (-0.1561314E-06)
number of electron 53.9999983 magnetization 1.9999995
augmentation part 2.4476900 magnetization 0.0645419
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2003
2.5569 1.9473 1.0101 1.0101 0.8960 0.8960 0.6098 0.6762
free energy = -0.112302988107E+03 energy without entropy= -0.112308786012E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 79( 10) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1271845E-04 (-0.4188467E-07)
number of electron 53.9999983 magnetization 1.9999995
augmentation part 2.4476994 magnetization 0.0645406
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2210
2.5475 2.0424 1.2481 1.2481 0.9335 0.9335 0.7557 0.6722 0.6077
free energy = -0.112303000825E+03 energy without entropy= -0.112308798731E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 79( 11) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1974025E-04 (-0.4730874E-07)
number of electron 53.9999983 magnetization 1.9999995
augmentation part 2.4477065 magnetization 0.0645384
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2869
2.5427 2.5427 1.5103 1.5103 0.9419 0.9419 0.8629 0.7555 0.6103 0.6504
free energy = -0.112303020566E+03 energy without entropy= -0.112308818471E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 79( 12) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.1482200E-04 (-0.4719370E-07)
number of electron 53.9999983 magnetization 1.9999995
augmentation part 2.4477075 magnetization 0.0645371
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3472
3.3696 2.5518 1.6689 1.0148 1.0148 1.2170 1.0179 1.0179 0.6972 0.6118
0.6378
free energy = -0.112303035388E+03 energy without entropy= -0.112308833293E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 79( 13) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.8740117E-05 (-0.2974861E-07)
number of electron 53.9999983 magnetization 1.9999995
augmentation part 2.4477075 magnetization 0.0645371
free energy = -0.112303044128E+03 energy without entropy= -0.112308842033E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.0282 2 -59.0252 3 -58.9185 4 -59.6417 5 -59.6602
6 -59.7534 7 -42.8735 8 -42.3282 9 -42.3223 10 -41.8915
11 -41.9857 12 -41.8490 13 -41.8812 14 -41.8610 15 -41.9646
16 -41.9520 17 -42.0459 18 -41.9543 19 -80.4607 20 -80.5083
21 -80.5889
E-fermi : -4.4279 XC(G=0): -0.2890 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.6348 1.00000
2 -25.0628 1.00000
3 -24.9613 1.00000
4 -18.9533 1.00000
5 -17.3235 1.00000
6 -16.7954 1.00000
7 -16.5611 1.00000
8 -14.1620 1.00000
9 -13.2288 1.00000
10 -11.9944 1.00000
11 -11.7249 1.00000
12 -11.2657 1.00000
13 -11.1457 1.00000
14 -10.9039 1.00000
15 -10.8308 1.00000
16 -10.6790 1.00000
17 -10.6476 1.00000
18 -10.4672 1.00000
19 -10.3723 1.00000
20 -8.3851 1.00000
21 -7.6698 1.00000
22 -7.4304 1.00000
23 -7.1948 1.00000
24 -7.0250 1.00000
25 -6.9623 1.00000
26 -6.4292 1.00000
27 -5.4596 1.00000
28 -4.5963 1.00000
29 -1.1238 -0.00000
30 -0.5531 -0.00000
31 -0.3749 -0.00000
32 -0.3126 -0.00000
33 -0.0919 -0.00000
34 0.0064 -0.00000
35 0.0807 -0.00000
36 0.1616 -0.00000
37 0.1985 -0.00000
38 0.2291 -0.00000
39 0.2821 -0.00000
40 0.3198 -0.00000
41 0.3545 -0.00000
42 0.3787 -0.00000
43 0.4091 -0.00000
44 0.4646 -0.00000
45 0.4926 -0.00000
46 0.5125 -0.00000
47 0.5566 -0.00000
48 0.5697 -0.00000
49 0.6038 -0.00000
50 0.6204 -0.00000
51 0.6634 -0.00000
52 0.6767 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5220 1.00000
2 -24.9510 1.00000
3 -24.8540 1.00000
4 -18.5536 1.00000
5 -17.2888 1.00000
6 -16.7658 1.00000
7 -16.5344 1.00000
8 -13.6858 1.00000
9 -13.1060 1.00000
10 -11.9227 1.00000
11 -11.6534 1.00000
12 -11.0390 1.00000
13 -10.9507 1.00000
14 -10.8764 1.00000
15 -10.7960 1.00000
16 -10.6553 1.00000
17 -10.6246 1.00000
18 -10.3457 1.00000
19 -10.1514 1.00000
20 -8.0878 1.00000
21 -7.5979 1.00000
22 -7.2833 1.00000
23 -7.1197 1.00000
24 -6.8452 1.00000
25 -6.8227 1.00000
26 -6.3749 1.00000
27 -2.9387 -0.00000
28 -2.8977 -0.00000
29 -0.8392 -0.00000
30 -0.4681 -0.00000
31 -0.2639 -0.00000
32 -0.1952 -0.00000
33 -0.0472 -0.00000
34 0.1092 -0.00000
35 0.1712 -0.00000
36 0.1830 -0.00000
37 0.2729 -0.00000
38 0.2896 -0.00000
39 0.3360 -0.00000
40 0.3741 -0.00000
41 0.4130 -0.00000
42 0.4414 -0.00000
43 0.4690 -0.00000
44 0.5141 -0.00000
45 0.5286 -0.00000
46 0.5629 -0.00000
47 0.5940 -0.00000
48 0.6105 -0.00000
49 0.6433 -0.00000
50 0.6763 -0.00000
51 0.6921 -0.00000
52 0.7092 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.689 27.478 0.001 0.002 0.001 0.002 0.003 0.002
27.478 38.351 0.002 0.003 0.002 0.003 0.004 0.003
0.001 0.002 4.368 0.003 0.000 8.148 0.005 0.000
0.002 0.003 0.003 4.370 0.000 0.005 8.152 0.000
0.001 0.002 0.000 0.000 4.366 0.000 0.000 8.145
0.002 0.003 8.148 0.005 0.000 15.211 0.009 0.001
0.003 0.004 0.005 8.152 0.000 0.009 15.218 0.000
0.002 0.003 0.000 0.000 8.145 0.001 0.000 15.206
pseudopotential strength for first ion, spin component: 2
19.619 27.381 -0.012 -0.019 -0.002 -0.022 -0.035 -0.004
27.381 38.217 -0.016 -0.026 -0.003 -0.030 -0.049 -0.005
-0.012 -0.016 4.339 -0.005 -0.002 8.096 -0.009 -0.003
-0.019 -0.026 -0.005 4.334 -0.001 -0.009 8.086 -0.003
-0.002 -0.003 -0.002 -0.001 4.342 -0.003 -0.003 8.101
-0.022 -0.030 8.096 -0.009 -0.003 15.114 -0.017 -0.006
-0.035 -0.049 -0.009 8.086 -0.003 -0.017 15.096 -0.005
-0.004 -0.005 -0.003 -0.003 8.101 -0.006 -0.005 15.124
total augmentation occupancy for first ion, spin component: 1
10.275 -5.365 -1.729 -2.503 -0.197 0.630 0.901 0.065
-5.365 3.122 1.169 1.683 0.124 -0.376 -0.533 -0.034
-1.729 1.169 4.977 -1.075 -0.414 -1.578 0.436 0.178
-2.503 1.683 -1.075 3.446 -0.388 0.436 -0.970 0.149
-0.197 0.124 -0.414 -0.388 5.526 0.177 0.149 -1.794
0.630 -0.376 -1.578 0.436 0.177 0.532 -0.158 -0.068
0.901 -0.533 0.436 -0.970 0.149 -0.158 0.308 -0.054
0.065 -0.034 0.178 0.149 -1.794 -0.068 -0.054 0.609
total augmentation occupancy for first ion, spin component: 2
0.600 -0.396 -0.009 -0.030 -0.006 -0.014 -0.017 -0.002
-0.396 0.359 0.165 0.269 0.040 -0.008 -0.016 -0.003
-0.009 0.165 0.285 0.266 0.037 -0.055 -0.010 0.001
-0.030 0.269 0.266 0.525 0.056 -0.011 -0.061 -0.001
-0.006 0.040 0.037 0.056 0.125 0.000 -0.001 -0.049
-0.014 -0.008 -0.055 -0.011 0.000 0.016 -0.004 -0.002
-0.017 -0.016 -0.010 -0.061 -0.001 -0.004 0.011 -0.001
-0.002 -0.003 0.001 -0.001 -0.049 -0.002 -0.001 0.019
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1588.90617 1397.42016 259.54519 166.39974 -388.53302 -289.26269
Hartree 2091.94718 1943.56652 1120.23479 88.19427 -318.85741 -236.83198
E(xc) -214.33980 -214.23155 -215.06200 0.36515 0.03565 0.11048
Local -4235.51653 -3897.34878 -1965.11972 -244.52713 705.91436 523.77593
n-local -86.37835 -90.15658 -95.71438 0.98724 -1.45587 -3.58509
augment 13.41532 14.22462 16.04547 -0.35554 0.15827 0.92557
Kinetic 837.99977 842.24192 875.66716 -11.20706 2.70883 4.57238
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0221101 -3.3395467 -3.4593511 -0.1433168 -0.0291867 -0.2953993
in kB -0.4034964 -0.4458788 -0.4618745 -0.0191349 -0.0038969 -0.0394402
external PRESSURE = -0.4370832 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.366E+02 -.624E+02 -.119E+03 0.365E+02 0.629E+02 0.120E+03 -.163E-01 -.557E+00 -.808E+00 0.113E-03 -.169E-03 -.273E-03
0.495E+02 0.114E+03 0.103E+02 -.493E+02 -.117E+03 -.882E+01 0.803E-02 0.290E+01 -.130E+01 -.515E-05 -.608E-04 -.404E-04
-.299E+02 -.784E+02 -.282E+02 0.304E+02 0.798E+02 0.284E+02 -.628E+00 -.153E+01 -.275E+00 -.931E-05 -.210E-04 -.333E-04
0.152E+03 0.115E+03 -.819E+02 -.158E+03 -.117E+03 0.838E+02 0.606E+01 0.223E+01 -.196E+01 0.211E-03 -.847E-04 -.303E-03
-.176E+03 -.106E+03 0.422E+02 0.181E+03 0.111E+03 -.436E+02 -.499E+01 -.457E+01 0.132E+01 0.284E-03 0.540E-04 -.414E-03
0.131E+03 -.162E+03 -.221E+02 -.136E+03 0.167E+03 0.238E+02 0.416E+01 -.518E+01 -.174E+01 0.178E-03 -.953E-04 -.244E-03
0.346E+02 0.246E+02 0.394E+02 -.382E+02 -.268E+02 -.439E+02 0.344E+01 0.209E+01 0.431E+01 0.277E-05 -.982E-05 -.877E-05
0.505E+01 -.519E+02 0.264E+02 -.562E+01 0.563E+02 -.292E+02 0.579E+00 -.455E+01 0.286E+01 -.344E-05 -.256E-05 -.116E-04
-.303E+02 -.902E+01 -.465E+02 0.335E+02 0.933E+01 0.511E+02 -.319E+01 -.306E+00 -.459E+01 -.719E-05 -.883E-05 -.399E-05
0.118E+02 0.741E+02 -.341E+02 -.113E+02 -.793E+02 0.362E+02 -.436E+00 0.523E+01 -.213E+01 0.130E-04 -.991E-05 -.614E-04
0.415E+02 -.184E+02 -.631E+02 -.435E+02 0.217E+02 0.671E+02 0.189E+01 -.331E+01 -.405E+01 0.245E-04 -.304E-04 -.518E-04
0.636E+02 0.238E+02 0.378E+02 -.672E+02 -.239E+02 -.420E+02 0.366E+01 0.870E-01 0.421E+01 0.428E-04 -.299E-04 -.659E-04
-.800E+02 0.171E+02 0.572E+01 0.850E+02 -.196E+02 -.576E+01 -.507E+01 0.251E+01 0.338E-01 0.115E-03 -.294E-04 -.105E-03
-.174E+02 -.412E+02 0.646E+02 0.166E+02 0.437E+02 -.695E+02 0.797E+00 -.252E+01 0.493E+01 0.539E-04 0.247E-04 -.171E-03
-.290E+02 -.585E+02 -.417E+02 0.290E+02 0.624E+02 0.456E+02 -.170E-01 -.384E+01 -.400E+01 0.619E-04 0.454E-04 -.456E-04
0.789E+02 -.323E+01 0.281E+01 -.842E+02 0.164E+01 -.306E+01 0.532E+01 0.161E+01 0.273E+00 0.436E-04 -.299E-04 -.567E-04
0.655E+01 -.450E+02 -.635E+02 -.548E+01 0.467E+02 0.686E+02 -.110E+01 -.170E+01 -.518E+01 0.384E-04 -.412E-04 -.713E-04
0.921E+01 -.702E+02 0.386E+02 -.854E+01 0.746E+02 -.421E+02 -.671E+00 -.438E+01 0.346E+01 0.532E-04 -.510E-04 -.628E-04
-.940E+02 0.192E+03 -.420E+02 0.121E+03 -.213E+03 0.353E+02 -.272E+02 0.213E+02 0.670E+01 0.125E-03 -.854E-04 -.651E-03
-.135E+03 0.124E+03 0.704E+02 0.138E+03 -.157E+03 -.813E+02 -.195E+01 0.327E+02 0.109E+02 0.149E-03 -.410E-03 0.964E-04
0.650E+02 -.306E+02 0.161E+03 -.635E+02 0.164E+02 -.191E+03 -.140E+01 0.142E+02 0.293E+02 0.538E-03 0.561E-04 -.360E-03
-----------------------------------------------------------------------------------------------
0.208E+02 -.523E+02 -.423E+02 0.568E-13 0.959E-13 0.568E-13 -.208E+02 0.523E+02 0.423E+02 0.202E-02 -.989E-03 -.294E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.37402 9.68259 10.71241 -0.083893 -0.073341 0.040329
23.58657 9.89899 9.27841 0.244760 0.271486 0.213145
24.16106 11.01990 9.64883 -0.084874 -0.132764 -0.098257
4.64195 7.73303 11.48119 0.034277 -0.061087 -0.062705
8.76605 10.48643 9.67329 -0.014967 0.008822 -0.004173
4.38146 11.52679 10.21686 -0.140976 0.082530 0.011248
22.95529 9.53057 8.48152 -0.133950 -0.066617 -0.143463
24.04692 11.95300 9.06874 0.009385 -0.079461 0.056553
24.78767 11.08784 10.54637 -0.034566 0.006011 -0.023231
4.72657 6.71743 11.89505 -0.006781 0.018548 -0.018134
4.27490 8.40159 12.27807 -0.037866 0.011046 -0.011620
3.91647 7.72077 10.64858 0.029872 0.036041 0.073516
9.75279 9.99856 9.66696 -0.036425 0.024753 -0.013387
8.60518 10.98532 8.70256 -0.004945 -0.024868 0.041773
8.75557 11.24842 10.47372 0.004707 -0.035359 -0.051772
3.32687 11.20230 10.16603 0.093202 0.022988 0.027302
4.60805 11.85306 11.24737 -0.032351 -0.011112 -0.040423
4.51612 12.38444 9.53875 0.001541 -0.012778 0.009985
5.93710 8.11912 11.01593 -0.055574 -0.013543 0.044496
7.77713 9.47579 9.88378 0.177340 0.058597 -0.039855
5.22768 10.46013 9.79655 0.072084 -0.029892 -0.011329
-----------------------------------------------------------------------------------
total drift: -0.003562 -0.003509 -0.016007
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.3030441278 eV
energy without entropy= -112.3088420332 energy(sigma->0) = -112.30497676
d Force =-0.4521801E-03[-0.181E-02, 0.909E-03] d Energy =-0.4091721E-03-0.430E-04
d Force = 0.4117489E+00[ 0.504E+00, 0.319E+00] d Ewald = 0.4117821E+00-0.332E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 80( 1) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) : 0.3020180E-02 (-0.1677180E+00)
number of electron 53.9999973 magnetization 1.9999995
augmentation part 2.4472495 magnetization 0.0646168
free energy = -0.112300015208E+03 energy without entropy= -0.112305813113E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 80( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.3134533E-02 (-0.4045306E-02)
number of electron 53.9999973 magnetization 1.9999995
augmentation part 2.4486308 magnetization 0.0643831
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8371
0.8371
free energy = -0.112303149741E+03 energy without entropy= -0.112308947646E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 80( 3) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.2285987E-03 (-0.8461773E-04)
number of electron 53.9999973 magnetization 1.9999995
augmentation part 2.4480549 magnetization 0.0644975
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1568
0.9134 1.4003
free energy = -0.112303378340E+03 energy without entropy= -0.112309176245E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 80( 4) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.1261670E-03 (-0.3837436E-04)
number of electron 53.9999973 magnetization 1.9999995
augmentation part 2.4472024 magnetization 0.0646206
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2742
2.2624 0.9178 0.6425
free energy = -0.112303504507E+03 energy without entropy= -0.112309302412E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 80( 5) ---------------------------------------
eigenvalue-minimisations : 280
total energy-change (2. order) :-0.7870327E-04 (-0.1022793E-04)
number of electron 53.9999973 magnetization 1.9999995
augmentation part 2.4473133 magnetization 0.0646218
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1961
2.3648 0.9011 0.9011 0.6172
free energy = -0.112303583210E+03 energy without entropy= -0.112309381115E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 80( 6) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1315545E-04 (-0.1513846E-05)
number of electron 53.9999973 magnetization 1.9999995
augmentation part 2.4475629 magnetization 0.0645721
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1859
2.4393 1.0798 1.0798 0.6932 0.6373
free energy = -0.112303596365E+03 energy without entropy= -0.112309394271E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 80( 7) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1061306E-04 (-0.2014228E-06)
number of electron 53.9999973 magnetization 1.9999995
augmentation part 2.4475647 magnetization 0.0645770
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2109
2.4325 1.2962 1.2962 0.8157 0.8157 0.6088
free energy = -0.112303606978E+03 energy without entropy= -0.112309404884E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 80( 8) ---------------------------------------
eigenvalue-minimisations : 188
total energy-change (2. order) :-0.1728551E-04 (-0.2034686E-06)
number of electron 53.9999973 magnetization 1.9999995
augmentation part 2.4475700 magnetization 0.0645873
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2461
2.5484 1.8257 1.0678 0.9904 0.9904 0.6138 0.6864
free energy = -0.112303624264E+03 energy without entropy= -0.112309422169E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 80( 9) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.8236612E-05 (-0.6291922E-07)
number of electron 53.9999973 magnetization 1.9999995
augmentation part 2.4475700 magnetization 0.0645873
free energy = -0.112303632501E+03 energy without entropy= -0.112309430406E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.0324 2 -59.0244 3 -58.9144 4 -59.6417 5 -59.6505
6 -59.7556 7 -42.8484 8 -42.3388 9 -42.3232 10 -41.9013
11 -41.9812 12 -41.8575 13 -41.8746 14 -41.8565 15 -41.9618
16 -41.9733 17 -42.0563 18 -41.9656 19 -80.4682 20 -80.5008
21 -80.5852
E-fermi : -4.4326 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 -25.6312 1.00000
2 -25.0530 1.00000
3 -24.9697 1.00000
4 -18.9610 1.00000
5 -17.3214 1.00000
6 -16.8004 1.00000
7 -16.5596 1.00000
8 -14.1503 1.00000
9 -13.2288 1.00000
10 -11.9868 1.00000
11 -11.7298 1.00000
12 -11.2694 1.00000
13 -11.1456 1.00000
14 -10.9082 1.00000
15 -10.8300 1.00000
16 -10.6780 1.00000
17 -10.6536 1.00000
18 -10.4691 1.00000
19 -10.3771 1.00000
20 -8.3842 1.00000
21 -7.6720 1.00000
22 -7.4343 1.00000
23 -7.1844 1.00000
24 -7.0302 1.00000
25 -6.9653 1.00000
26 -6.4305 1.00000
27 -5.4531 1.00000
28 -4.6010 1.00000
29 -1.1154 -0.00000
30 -0.5560 -0.00000
31 -0.3639 -0.00000
32 -0.3112 -0.00000
33 -0.0915 -0.00000
34 0.0104 -0.00000
35 0.0790 -0.00000
36 0.1666 -0.00000
37 0.2002 -0.00000
38 0.2323 -0.00000
39 0.2907 -0.00000
40 0.3293 -0.00000
41 0.3591 -0.00000
42 0.3931 -0.00000
43 0.4080 -0.00000
44 0.4681 -0.00000
45 0.5054 -0.00000
46 0.5105 -0.00000
47 0.5626 -0.00000
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spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5185 1.00000
2 -24.9410 1.00000
3 -24.8622 1.00000
4 -18.5621 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
19.690 27.478 0.001 0.002 0.001 0.002 0.003 0.002
27.478 38.352 0.002 0.003 0.002 0.003 0.004 0.003
0.001 0.002 4.368 0.003 0.000 8.148 0.005 0.000
0.002 0.003 0.003 4.370 0.000 0.005 8.152 0.000
0.001 0.002 0.000 0.000 4.366 0.000 0.000 8.145
0.002 0.003 8.148 0.005 0.000 15.211 0.009 0.001
0.003 0.004 0.005 8.152 0.000 0.009 15.218 0.001
0.002 0.003 0.000 0.000 8.145 0.001 0.001 15.206
pseudopotential strength for first ion, spin component: 2
19.620 27.381 -0.012 -0.019 -0.002 -0.022 -0.035 -0.004
27.381 38.218 -0.016 -0.026 -0.003 -0.031 -0.048 -0.006
-0.012 -0.016 4.339 -0.005 -0.002 8.096 -0.009 -0.003
-0.019 -0.026 -0.005 4.334 -0.001 -0.009 8.086 -0.003
-0.002 -0.003 -0.002 -0.001 4.342 -0.003 -0.003 8.101
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-0.035 -0.048 -0.009 8.086 -0.003 -0.017 15.096 -0.005
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total augmentation occupancy for first ion, spin component: 1
10.246 -5.347 -1.726 -2.486 -0.224 0.628 0.894 0.076
-5.347 3.112 1.167 1.673 0.141 -0.375 -0.529 -0.040
-1.726 1.167 4.969 -1.083 -0.412 -1.575 0.439 0.177
-2.486 1.673 -1.083 3.447 -0.386 0.439 -0.971 0.149
-0.224 0.141 -0.412 -0.386 5.497 0.177 0.148 -1.783
0.628 -0.375 -1.575 0.439 0.177 0.531 -0.159 -0.068
0.894 -0.529 0.439 -0.971 0.148 -0.159 0.309 -0.054
0.076 -0.040 0.177 0.149 -1.783 -0.068 -0.054 0.605
total augmentation occupancy for first ion, spin component: 2
0.600 -0.395 -0.009 -0.030 -0.007 -0.014 -0.017 -0.002
-0.395 0.358 0.165 0.269 0.042 -0.008 -0.016 -0.003
-0.009 0.165 0.286 0.267 0.038 -0.055 -0.010 0.001
-0.030 0.269 0.267 0.524 0.058 -0.011 -0.061 -0.001
-0.007 0.042 0.038 0.058 0.126 0.000 -0.001 -0.049
-0.014 -0.008 -0.055 -0.011 0.000 0.016 -0.004 -0.002
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-0.002 -0.003 0.001 -0.001 -0.049 -0.002 -0.001 0.019
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1587.95858 1396.81812 261.38969 166.61000 -387.45269 -289.24375
Hartree 2091.32619 1942.86376 1121.83492 87.73519 -318.01228 -237.18592
E(xc) -214.34852 -214.24353 -215.07291 0.36777 0.03833 0.11136
Local -4233.95476 -3895.96327 -1968.58503 -244.10814 704.04303 524.22314
n-local -86.43956 -90.16291 -95.72169 0.97835 -1.44162 -3.55458
augment 13.41192 14.21652 16.04087 -0.35993 0.14934 0.91749
Kinetic 838.11377 842.32699 875.70429 -11.24140 2.60209 4.45402
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9882305 -3.2001617 -3.4657185 -0.0181650 -0.0737974 -0.2782304
in kB -0.3989729 -0.4272689 -0.4627246 -0.0024253 -0.0098530 -0.0371479
external PRESSURE = -0.4296555 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.371E+02 -.622E+02 -.118E+03 0.370E+02 0.627E+02 0.119E+03 0.514E-01 -.580E+00 -.865E+00 -.109E-02 -.539E-04 0.152E-02
0.498E+02 0.114E+03 0.106E+02 -.496E+02 -.117E+03 -.911E+01 -.289E-01 0.286E+01 -.134E+01 -.764E-04 0.909E-05 0.176E-04
-.301E+02 -.785E+02 -.283E+02 0.307E+02 0.799E+02 0.285E+02 -.624E+00 -.152E+01 -.261E+00 0.616E-05 0.100E-03 0.699E-04
0.152E+03 0.115E+03 -.822E+02 -.158E+03 -.117E+03 0.841E+02 0.606E+01 0.226E+01 -.194E+01 0.328E-03 0.351E-03 0.413E-03
-.177E+03 -.106E+03 0.411E+02 0.182E+03 0.111E+03 -.424E+02 -.501E+01 -.455E+01 0.126E+01 -.523E-03 0.334E-03 0.139E-02
0.131E+03 -.162E+03 -.223E+02 -.135E+03 0.167E+03 0.240E+02 0.417E+01 -.520E+01 -.174E+01 -.544E-03 0.614E-03 0.951E-03
0.346E+02 0.246E+02 0.393E+02 -.381E+02 -.267E+02 -.436E+02 0.341E+01 0.207E+01 0.427E+01 -.390E-05 0.251E-04 0.911E-05
0.507E+01 -.519E+02 0.264E+02 -.565E+01 0.565E+02 -.293E+02 0.585E+00 -.456E+01 0.287E+01 0.392E-05 0.463E-04 -.436E-05
-.303E+02 -.904E+01 -.465E+02 0.335E+02 0.936E+01 0.511E+02 -.319E+01 -.308E+00 -.459E+01 0.423E-04 0.267E-04 0.553E-04
0.119E+02 0.740E+02 -.344E+02 -.115E+02 -.792E+02 0.366E+02 -.420E+00 0.523E+01 -.216E+01 0.191E-04 0.154E-03 0.601E-04
0.415E+02 -.186E+02 -.630E+02 -.435E+02 0.219E+02 0.670E+02 0.188E+01 -.333E+01 -.403E+01 0.467E-04 0.918E-04 0.450E-04
0.636E+02 0.238E+02 0.378E+02 -.673E+02 -.239E+02 -.420E+02 0.367E+01 0.767E-01 0.422E+01 0.366E-04 0.745E-04 0.210E-03
-.800E+02 0.173E+02 0.528E+01 0.850E+02 -.198E+02 -.531E+01 -.506E+01 0.252E+01 0.407E-02 0.548E-04 -.974E-04 0.308E-03
-.178E+02 -.416E+02 0.643E+02 0.170E+02 0.441E+02 -.692E+02 0.756E+00 -.256E+01 0.492E+01 -.150E-03 0.218E-03 0.128E-03
-.288E+02 -.584E+02 -.420E+02 0.288E+02 0.622E+02 0.460E+02 0.315E-02 -.383E+01 -.402E+01 -.244E-03 0.112E-03 0.396E-03
0.790E+02 -.341E+01 0.271E+01 -.843E+02 0.182E+01 -.296E+01 0.535E+01 0.161E+01 0.269E+00 -.286E-04 0.130E-03 0.208E-03
0.631E+01 -.449E+02 -.635E+02 -.522E+01 0.466E+02 0.687E+02 -.113E+01 -.168E+01 -.519E+01 -.102E-03 0.275E-04 0.114E-03
0.895E+01 -.703E+02 0.386E+02 -.826E+01 0.747E+02 -.420E+02 -.699E+00 -.439E+01 0.346E+01 -.155E-03 0.539E-04 0.265E-03
-.951E+02 0.192E+03 -.426E+02 0.122E+03 -.213E+03 0.361E+02 -.273E+02 0.213E+02 0.654E+01 -.801E-03 -.403E-04 0.138E-02
-.134E+03 0.124E+03 0.731E+02 0.136E+03 -.157E+03 -.845E+02 -.170E+01 0.326E+02 0.114E+02 -.159E-02 -.615E-03 0.435E-02
0.663E+02 -.301E+02 0.162E+03 -.651E+02 0.160E+02 -.191E+03 -.116E+01 0.142E+02 0.293E+02 -.652E-03 0.147E-02 0.235E-02
-----------------------------------------------------------------------------------------------
0.204E+02 -.522E+02 -.424E+02 -.995E-13 0.355E-14 0.000E+00 -.204E+02 0.522E+02 0.424E+02 -.542E-02 0.303E-02 0.142E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.37261 9.68040 10.70751 -0.033642 -0.065497 0.002193
23.58735 9.90048 9.27849 0.146488 0.153837 0.117883
24.16162 11.02005 9.64829 -0.051824 -0.095504 -0.057273
4.64408 7.73396 11.48144 0.018736 -0.021907 -0.026386
8.76547 10.48599 9.67384 0.007154 0.020685 -0.007293
4.37933 11.52621 10.21775 -0.060932 0.037157 -0.001942
22.95378 9.53050 8.48015 -0.072116 -0.028834 -0.068501
24.04697 11.95161 9.06862 0.008906 -0.037853 0.035345
24.78757 11.08839 10.54618 -0.030361 0.006481 -0.021435
4.72556 6.72079 11.89999 -0.003932 -0.003475 -0.018463
4.27718 8.40681 12.27535 -0.034272 0.002072 -0.012257
3.91953 7.72309 10.64924 0.013826 0.021179 0.050797
9.75071 9.99569 9.67308 -0.020514 0.028903 -0.018223
8.61309 10.99087 8.70540 -0.002880 -0.021184 0.023490
8.75078 11.24410 10.47721 0.005770 -0.025309 -0.035320
3.32530 11.20502 10.16788 0.053807 0.014736 0.023910
4.60999 11.84940 11.24786 -0.034288 -0.008493 -0.029095
4.51854 12.38338 9.54091 -0.004733 -0.001112 -0.000281
5.93978 8.11696 11.01702 -0.033749 -0.007063 0.026933
7.77396 9.47724 9.87065 0.090114 0.030169 0.001652
5.22222 10.45514 9.79410 0.038441 0.001011 0.014267
-----------------------------------------------------------------------------------
total drift: -0.009045 -0.001790 -0.023696
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.3036325006 eV
energy without entropy= -112.3094304059 energy(sigma->0) = -112.30556514
d Force = 0.6003416E-03[-0.708E-05, 0.121E-02] d Energy = 0.5883727E-03 0.120E-04
d Force =-0.2948310E+00[-0.254E+00,-0.336E+00] d Ewald =-0.2948416E+00 0.106E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 81( 1) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.1620343E-03 (-0.6436076E-02)
number of electron 53.9999975 magnetization 1.9999995
augmentation part 2.4478111 magnetization 0.0645721
free energy = -0.112303786298E+03 energy without entropy= -0.112309584204E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 81( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1247232E-03 (-0.1513879E-03)
number of electron 53.9999975 magnetization 1.9999995
augmentation part 2.4476119 magnetization 0.0646096
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8473
0.8473
free energy = -0.112303911021E+03 energy without entropy= -0.112309708927E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 81( 3) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.1062442E-04 (-0.3003517E-05)
number of electron 53.9999975 magnetization 1.9999995
augmentation part 2.4476816 magnetization 0.0645883
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1710
0.9134 1.4286
free energy = -0.112303921646E+03 energy without entropy= -0.112309719551E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 81( 4) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.7620502E-05 (-0.1270659E-05)
number of electron 53.9999975 magnetization 1.9999995
augmentation part 2.4476816 magnetization 0.0645883
free energy = -0.112303929266E+03 energy without entropy= -0.112309727172E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.0315 2 -59.0234 3 -58.9134 4 -59.6422 5 -59.6507
6 -59.7554 7 -42.8462 8 -42.3369 9 -42.3220 10 -41.9002
11 -41.9815 12 -41.8574 13 -41.8751 14 -41.8571 15 -41.9621
16 -41.9724 17 -42.0557 18 -41.9650 19 -80.4694 20 -80.5017
21 -80.5865
E-fermi : -4.4313 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 -25.6322 1.00000
2 -25.0545 1.00000
3 -24.9699 1.00000
4 -18.9632 1.00000
5 -17.3224 1.00000
6 -16.8007 1.00000
7 -16.5601 1.00000
8 -14.1481 1.00000
9 -13.2292 1.00000
10 -11.9885 1.00000
11 -11.7299 1.00000
12 -11.2699 1.00000
13 -11.1461 1.00000
14 -10.9083 1.00000
15 -10.8305 1.00000
16 -10.6784 1.00000
17 -10.6537 1.00000
18 -10.4681 1.00000
19 -10.3771 1.00000
20 -8.3845 1.00000
21 -7.6720 1.00000
22 -7.4341 1.00000
23 -7.1862 1.00000
24 -7.0320 1.00000
25 -6.9652 1.00000
26 -6.4308 1.00000
27 -5.4521 1.00000
28 -4.5997 1.00000
29 -1.1122 -0.00000
30 -0.5556 -0.00000
31 -0.3670 -0.00000
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33 -0.0932 -0.00000
34 0.0073 -0.00000
35 0.0823 -0.00000
36 0.1644 -0.00000
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38 0.2306 -0.00000
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41 0.3581 -0.00000
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48 0.5719 -0.00000
49 0.6114 -0.00000
50 0.6238 -0.00000
51 0.6673 -0.00000
52 0.6705 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5196 1.00000
2 -24.9424 1.00000
3 -24.8626 1.00000
4 -18.5643 1.00000
5 -17.2877 1.00000
6 -16.7712 1.00000
7 -16.5334 1.00000
8 -13.6713 1.00000
9 -13.1061 1.00000
10 -11.9166 1.00000
11 -11.6584 1.00000
12 -11.0397 1.00000
13 -10.9544 1.00000
14 -10.8804 1.00000
15 -10.7962 1.00000
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19 -10.1508 1.00000
20 -8.0881 1.00000
21 -7.6004 1.00000
22 -7.2863 1.00000
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24 -6.8478 1.00000
25 -6.8299 1.00000
26 -6.3766 1.00000
27 -2.9350 -0.00000
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48 0.6173 -0.00000
49 0.6536 -0.00000
50 0.6760 -0.00000
51 0.7006 -0.00000
52 0.7138 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.690 27.478 0.001 0.002 0.001 0.002 0.003 0.002
27.478 38.352 0.002 0.003 0.002 0.003 0.004 0.003
0.001 0.002 4.368 0.003 0.000 8.148 0.005 0.000
0.002 0.003 0.003 4.370 0.000 0.005 8.152 0.000
0.001 0.002 0.000 0.000 4.366 0.000 0.000 8.145
0.002 0.003 8.148 0.005 0.000 15.211 0.009 0.001
0.003 0.004 0.005 8.152 0.000 0.009 15.218 0.001
0.002 0.003 0.000 0.000 8.145 0.001 0.001 15.206
pseudopotential strength for first ion, spin component: 2
19.619 27.381 -0.012 -0.019 -0.002 -0.022 -0.035 -0.004
27.381 38.218 -0.016 -0.026 -0.003 -0.031 -0.048 -0.006
-0.012 -0.016 4.339 -0.005 -0.002 8.096 -0.009 -0.003
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-0.022 -0.031 8.096 -0.009 -0.003 15.114 -0.017 -0.006
-0.035 -0.048 -0.009 8.086 -0.003 -0.017 15.096 -0.005
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total augmentation occupancy for first ion, spin component: 1
10.251 -5.351 -1.727 -2.488 -0.222 0.628 0.895 0.075
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-1.727 1.168 4.972 -1.083 -0.412 -1.576 0.438 0.177
-2.488 1.674 -1.083 3.446 -0.385 0.439 -0.970 0.148
-0.222 0.140 -0.412 -0.385 5.501 0.176 0.148 -1.785
0.628 -0.375 -1.576 0.439 0.176 0.531 -0.159 -0.068
0.895 -0.529 0.438 -0.970 0.148 -0.159 0.309 -0.054
0.075 -0.040 0.177 0.148 -1.785 -0.068 -0.054 0.605
total augmentation occupancy for first ion, spin component: 2
0.600 -0.396 -0.009 -0.030 -0.007 -0.014 -0.017 -0.002
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-0.009 0.165 0.286 0.266 0.038 -0.055 -0.010 0.001
-0.030 0.269 0.266 0.524 0.058 -0.011 -0.061 -0.001
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-0.002 -0.003 0.001 -0.001 -0.049 -0.002 -0.001 0.019
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1588.16899 1397.09362 260.95264 166.70316 -387.72710 -289.25814
Hartree 2091.49189 1943.04366 1121.54192 87.83837 -318.19982 -237.12916
E(xc) -214.35021 -214.24462 -215.07451 0.36753 0.03772 0.11110
Local -4234.32832 -3896.39405 -1967.86891 -244.30639 704.49033 524.15976
n-local -86.43731 -90.16728 -95.72823 0.97812 -1.44722 -3.55525
augment 13.41318 14.21815 16.04265 -0.35952 0.15157 0.91903
Kinetic 838.11982 842.33912 875.72852 -11.23484 2.63311 4.47667
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9778083 -3.1672498 -3.4617798 -0.0135754 -0.0614175 -0.2759907
in kB -0.3975814 -0.4228747 -0.4621988 -0.0018125 -0.0082001 -0.0368488
external PRESSURE = -0.4275516 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.370E+02 -.622E+02 -.119E+03 0.370E+02 0.628E+02 0.119E+03 0.526E-01 -.579E+00 -.860E+00 0.175E-03 0.145E-02 0.302E-04
0.498E+02 0.114E+03 0.106E+02 -.496E+02 -.117E+03 -.914E+01 -.350E-01 0.286E+01 -.135E+01 0.358E-03 0.634E-03 0.351E-03
-.301E+02 -.786E+02 -.283E+02 0.307E+02 0.801E+02 0.285E+02 -.615E+00 -.151E+01 -.255E+00 -.514E-04 -.148E-03 0.106E-03
0.152E+03 0.115E+03 -.821E+02 -.158E+03 -.117E+03 0.840E+02 0.606E+01 0.226E+01 -.194E+01 -.205E-02 0.101E-03 0.729E-03
-.177E+03 -.106E+03 0.414E+02 0.182E+03 0.111E+03 -.426E+02 -.501E+01 -.456E+01 0.128E+01 0.107E-03 0.556E-03 0.902E-03
0.131E+03 -.162E+03 -.222E+02 -.135E+03 0.167E+03 0.240E+02 0.417E+01 -.519E+01 -.174E+01 -.386E-03 0.532E-03 0.654E-03
0.346E+02 0.246E+02 0.393E+02 -.380E+02 -.267E+02 -.436E+02 0.341E+01 0.207E+01 0.427E+01 0.496E-04 0.970E-04 0.607E-04
0.506E+01 -.519E+02 0.264E+02 -.564E+01 0.564E+02 -.293E+02 0.583E+00 -.456E+01 0.287E+01 0.139E-04 -.224E-03 0.118E-03
-.303E+02 -.905E+01 -.465E+02 0.335E+02 0.937E+01 0.511E+02 -.319E+01 -.309E+00 -.459E+01 -.137E-03 -.470E-04 -.168E-03
0.119E+02 0.740E+02 -.344E+02 -.115E+02 -.792E+02 0.365E+02 -.423E+00 0.523E+01 -.216E+01 -.229E-03 -.664E-04 0.297E-03
0.415E+02 -.186E+02 -.630E+02 -.435E+02 0.219E+02 0.670E+02 0.188E+01 -.332E+01 -.403E+01 -.111E-03 0.236E-03 0.288E-04
0.636E+02 0.238E+02 0.378E+02 -.673E+02 -.238E+02 -.420E+02 0.367E+01 0.781E-01 0.422E+01 -.167E-03 0.104E-03 -.609E-04
-.800E+02 0.172E+02 0.537E+01 0.850E+02 -.197E+02 -.540E+01 -.507E+01 0.252E+01 0.989E-02 -.990E-04 -.355E-04 0.201E-03
-.177E+02 -.415E+02 0.644E+02 0.169E+02 0.440E+02 -.693E+02 0.764E+00 -.255E+01 0.493E+01 0.307E-03 0.274E-03 0.106E-03
-.289E+02 -.584E+02 -.419E+02 0.289E+02 0.622E+02 0.459E+02 -.552E-03 -.383E+01 -.401E+01 -.324E-03 -.184E-03 0.173E-03
0.790E+02 -.337E+01 0.273E+01 -.843E+02 0.177E+01 -.297E+01 0.535E+01 0.161E+01 0.269E+00 -.126E-03 0.177E-03 0.124E-03
0.636E+01 -.449E+02 -.635E+02 -.527E+01 0.466E+02 0.687E+02 -.112E+01 -.169E+01 -.519E+01 0.317E-04 -.161E-03 -.243E-04
0.900E+01 -.703E+02 0.386E+02 -.830E+01 0.747E+02 -.420E+02 -.694E+00 -.439E+01 0.346E+01 -.743E-05 -.479E-04 0.132E-03
-.949E+02 0.192E+03 -.425E+02 0.122E+03 -.213E+03 0.360E+02 -.273E+02 0.213E+02 0.657E+01 0.859E-03 0.183E-02 -.391E-03
-.134E+03 0.124E+03 0.726E+02 0.136E+03 -.157E+03 -.838E+02 -.174E+01 0.326E+02 0.113E+02 -.283E-02 0.169E-02 -.262E-02
0.660E+02 -.303E+02 0.162E+03 -.648E+02 0.161E+02 -.191E+03 -.121E+01 0.142E+02 0.293E+02 -.770E-05 -.103E-02 0.707E-03
-----------------------------------------------------------------------------------------------
0.205E+02 -.522E+02 -.424E+02 0.568E-13 -.711E-14 0.284E-13 -.205E+02 0.522E+02 0.423E+02 -.462E-02 0.574E-02 0.146E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.37280 9.68066 10.70845 -0.033224 -0.065918 0.007987
23.58754 9.90055 9.27875 0.128053 0.126783 0.102403
24.16139 11.01980 9.64826 -0.034993 -0.062429 -0.047678
4.64372 7.73373 11.48133 0.019385 -0.027141 -0.027071
8.76560 10.48612 9.67372 0.003627 0.017676 -0.006589
4.37959 11.52641 10.21758 -0.066619 0.042399 -0.000152
22.95391 9.53045 8.48025 -0.068236 -0.027033 -0.062996
24.04698 11.95179 9.06872 0.008545 -0.044370 0.038236
24.78752 11.08830 10.54616 -0.032050 0.006757 -0.023329
4.72574 6.72014 11.89901 -0.004385 0.000020 -0.017865
4.27667 8.40582 12.27584 -0.033666 0.002377 -0.013397
3.91898 7.72270 10.64923 0.014899 0.023793 0.051814
9.75106 9.99631 9.67187 -0.020960 0.027872 -0.017149
8.61158 10.98976 8.70492 -0.003573 -0.019627 0.024231
8.75170 11.24487 10.47646 0.005802 -0.023921 -0.035592
3.32572 11.20453 10.16758 0.054904 0.014595 0.023842
4.60954 11.85008 11.24770 -0.033520 -0.007639 -0.029122
4.51807 12.38358 9.54050 -0.003696 -0.002120 0.001020
5.93919 8.11735 11.01688 -0.033975 -0.011087 0.029483
7.77477 9.47703 9.87316 0.095409 0.032321 -0.006856
5.22335 10.45609 9.79460 0.038272 -0.003308 0.008781
-----------------------------------------------------------------------------------
total drift: -0.008215 -0.008082 -0.025776
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.3039292663 eV
energy without entropy= -112.3097271716 energy(sigma->0) = -112.30586190
d Force = 0.2748624E-03[ 0.249E-03, 0.300E-03] d Energy = 0.2967657E-03-0.219E-04
d Force =-0.4885378E-01[-0.472E-01,-0.505E-01] d Ewald =-0.4885380E-01 0.164E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000297 1 .order -0.000275 -0.000300 -0.000249
(g-gl).g = 0.680E-02 g.g = 0.625E-02 gl.gl = 0.239E-02
g(Force) = 0.625E-02 g(Stress)= 0.000E+00 ortho = 0.991E-05
gamma = 2.84254
trial = 0.04789
opt step = 0.19155 (harmonic = 0.28119) maximal distance =0.01002815
next E = -112.304515 (d E = -0.00088)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 82( 1) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.5417684E-03 (-0.5796026E-01)
number of electron 53.9999981 magnetization 1.9999995
augmentation part 2.4484808 magnetization 0.0644948
free energy = -0.112303379877E+03 energy without entropy= -0.112309177783E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 82( 2) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.1056537E-02 (-0.1351252E-02)
number of electron 53.9999981 magnetization 1.9999995
augmentation part 2.4479257 magnetization 0.0646149
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8517
0.8517
free energy = -0.112304436414E+03 energy without entropy= -0.112310234320E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 82( 3) ---------------------------------------
eigenvalue-minimisations : 280
total energy-change (2. order) :-0.5592580E-04 (-0.2735117E-04)
number of electron 53.9999981 magnetization 1.9999995
augmentation part 2.4480817 magnetization 0.0645598
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1664
0.9081 1.4248
free energy = -0.112304492340E+03 energy without entropy= -0.112310290246E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 82( 4) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) :-0.3509493E-04 (-0.1216400E-04)
number of electron 53.9999981 magnetization 1.9999995
augmentation part 2.4484707 magnetization 0.0644914
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2974
2.3181 0.9304 0.6436
free energy = -0.112304527435E+03 energy without entropy= -0.112310325341E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 82( 5) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.3042500E-04 (-0.3252536E-05)
number of electron 53.9999981 magnetization 1.9999995
augmentation part 2.4484167 magnetization 0.0644881
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1926
2.3864 0.8823 0.8823 0.6192
free energy = -0.112304557860E+03 energy without entropy= -0.112310355766E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 82( 6) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.9165568E-05 (-0.4783818E-06)
number of electron 53.9999981 magnetization 1.9999995
augmentation part 2.4484167 magnetization 0.0644881
free energy = -0.112304567026E+03 energy without entropy= -0.112310364931E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.0296 2 -59.0205 3 -58.9118 4 -59.6428 5 -59.6529
6 -59.7547 7 -42.8396 8 -42.3314 9 -42.3185 10 -41.8959
11 -41.9815 12 -41.8559 13 -41.8779 14 -41.8595 15 -41.9643
16 -41.9687 17 -42.0531 18 -41.9619 19 -80.4662 20 -80.5035
21 -80.5872
E-fermi : -4.4266 XC(G=0): -0.2783 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.6337 1.00000
2 -25.0576 1.00000
3 -24.9682 1.00000
4 -18.9702 1.00000
5 -17.3247 1.00000
6 -16.8008 1.00000
7 -16.5612 1.00000
8 -14.1418 1.00000
9 -13.2297 1.00000
10 -11.9923 1.00000
11 -11.7289 1.00000
12 -11.2718 1.00000
13 -11.1467 1.00000
14 -10.9078 1.00000
15 -10.8312 1.00000
16 -10.6797 1.00000
17 -10.6527 1.00000
18 -10.4657 1.00000
19 -10.3761 1.00000
20 -8.3844 1.00000
21 -7.6708 1.00000
22 -7.4319 1.00000
23 -7.1905 1.00000
24 -7.0378 1.00000
25 -6.9635 1.00000
26 -6.4302 1.00000
27 -5.4492 1.00000
28 -4.5950 1.00000
29 -1.1032 -0.00000
30 -0.5522 -0.00000
31 -0.3705 -0.00000
32 -0.3100 -0.00000
33 -0.0914 -0.00000
34 0.0087 -0.00000
35 0.0845 -0.00000
36 0.1748 -0.00000
37 0.2022 -0.00000
38 0.2342 -0.00000
39 0.2941 -0.00000
40 0.3298 -0.00000
41 0.3645 -0.00000
42 0.3968 -0.00000
43 0.4095 -0.00000
44 0.4749 -0.00000
45 0.5029 -0.00000
46 0.5114 -0.00000
47 0.5734 -0.00000
48 0.5798 -0.00000
49 0.6221 -0.00000
50 0.6332 -0.00000
51 0.6780 -0.00000
52 0.6837 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5210 1.00000
2 -24.9455 1.00000
3 -24.8611 1.00000
4 -18.5713 1.00000
5 -17.2900 1.00000
6 -16.7712 1.00000
7 -16.5344 1.00000
8 -13.6658 1.00000
9 -13.1069 1.00000
10 -11.9205 1.00000
11 -11.6575 1.00000
12 -11.0403 1.00000
13 -10.9563 1.00000
14 -10.8801 1.00000
15 -10.7966 1.00000
16 -10.6565 1.00000
17 -10.6291 1.00000
18 -10.3493 1.00000
19 -10.1459 1.00000
20 -8.0872 1.00000
21 -7.5991 1.00000
22 -7.2844 1.00000
23 -7.1150 1.00000
24 -6.8465 1.00000
25 -6.8358 1.00000
26 -6.3758 1.00000
27 -2.9356 -0.00000
28 -2.8964 -0.00000
29 -0.8192 -0.00000
30 -0.4778 -0.00000
31 -0.2534 -0.00000
32 -0.1964 -0.00000
33 -0.0506 -0.00000
34 0.1024 -0.00000
35 0.1809 -0.00000
36 0.1948 -0.00000
37 0.2810 -0.00000
38 0.2923 -0.00000
39 0.3369 -0.00000
40 0.3776 -0.00000
41 0.4153 -0.00000
42 0.4402 -0.00000
43 0.4855 -0.00000
44 0.5239 -0.00000
45 0.5389 -0.00000
46 0.5671 -0.00000
47 0.5876 -0.00000
48 0.6214 -0.00000
49 0.6551 -0.00000
50 0.6823 -0.00000
51 0.7001 -0.00000
52 0.7222 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.689 27.478 0.001 0.002 0.001 0.002 0.003 0.002
27.478 38.352 0.002 0.003 0.002 0.003 0.004 0.003
0.001 0.002 4.368 0.003 0.000 8.148 0.005 0.000
0.002 0.003 0.003 4.370 0.000 0.005 8.152 0.000
0.001 0.002 0.000 0.000 4.366 0.000 0.000 8.145
0.002 0.003 8.148 0.005 0.000 15.211 0.009 0.001
0.003 0.004 0.005 8.152 0.000 0.009 15.218 0.001
0.002 0.003 0.000 0.000 8.145 0.001 0.001 15.206
pseudopotential strength for first ion, spin component: 2
19.619 27.381 -0.012 -0.019 -0.002 -0.022 -0.035 -0.004
27.381 38.217 -0.016 -0.026 -0.003 -0.031 -0.049 -0.005
-0.012 -0.016 4.339 -0.005 -0.002 8.096 -0.009 -0.003
-0.019 -0.026 -0.005 4.334 -0.001 -0.009 8.086 -0.003
-0.002 -0.003 -0.002 -0.001 4.342 -0.003 -0.003 8.101
-0.022 -0.031 8.096 -0.009 -0.003 15.114 -0.017 -0.006
-0.035 -0.049 -0.009 8.086 -0.003 -0.017 15.096 -0.005
-0.004 -0.005 -0.003 -0.003 8.101 -0.006 -0.005 15.124
total augmentation occupancy for first ion, spin component: 1
10.267 -5.360 -1.728 -2.493 -0.214 0.629 0.897 0.072
-5.360 3.119 1.169 1.677 0.135 -0.376 -0.530 -0.038
-1.728 1.169 4.981 -1.081 -0.411 -1.580 0.438 0.177
-2.493 1.677 -1.081 3.444 -0.383 0.438 -0.969 0.147
-0.214 0.135 -0.411 -0.383 5.513 0.176 0.147 -1.789
0.629 -0.376 -1.580 0.438 0.176 0.533 -0.159 -0.068
0.897 -0.530 0.438 -0.969 0.147 -0.159 0.308 -0.053
0.072 -0.038 0.177 0.147 -1.789 -0.068 -0.053 0.607
total augmentation occupancy for first ion, spin component: 2
0.600 -0.396 -0.009 -0.030 -0.006 -0.014 -0.017 -0.002
-0.396 0.359 0.165 0.269 0.041 -0.008 -0.016 -0.003
-0.009 0.165 0.285 0.266 0.037 -0.055 -0.010 0.001
-0.030 0.269 0.266 0.524 0.057 -0.011 -0.061 -0.001
-0.006 0.041 0.037 0.057 0.125 0.000 -0.001 -0.049
-0.014 -0.008 -0.055 -0.011 0.000 0.016 -0.004 -0.002
-0.017 -0.016 -0.010 -0.061 -0.001 -0.004 0.011 -0.001
-0.002 -0.003 0.001 -0.001 -0.049 -0.002 -0.001 0.019
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1588.78628 1397.90120 259.65480 166.97691 -388.54629 -289.28599
Hartree 2091.97041 1943.54652 1120.65837 88.14523 -318.75518 -236.94864
E(xc) -214.35687 -214.24965 -215.08077 0.36675 0.03602 0.11034
Local -4235.42432 -3897.63672 -1965.74030 -244.89106 705.82239 523.94494
n-local -86.43401 -90.17688 -95.73803 0.98192 -1.45962 -3.56333
augment 13.41413 14.21997 16.04470 -0.35839 0.15802 0.92319
Kinetic 838.12472 842.35927 875.78540 -11.21633 2.72319 4.54094
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9755126 -3.0921301 -3.4716802 0.0050209 -0.0214815 -0.2785488
in kB -0.3972749 -0.4128451 -0.4635206 0.0006704 -0.0028681 -0.0371904
external PRESSURE = -0.4245469 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.368E+02 -.623E+02 -.119E+03 0.367E+02 0.628E+02 0.120E+03 0.493E-01 -.565E+00 -.850E+00 0.550E-03 -.138E-03 -.127E-02
0.499E+02 0.115E+03 0.106E+02 -.498E+02 -.118E+03 -.923E+01 -.517E-01 0.284E+01 -.136E+01 0.107E-02 0.112E-02 0.124E-02
-.301E+02 -.789E+02 -.283E+02 0.307E+02 0.804E+02 0.285E+02 -.587E+00 -.147E+01 -.236E+00 -.888E-03 -.203E-02 0.938E-04
0.152E+03 0.115E+03 -.820E+02 -.158E+03 -.117E+03 0.839E+02 0.606E+01 0.225E+01 -.195E+01 0.915E-04 -.165E-02 -.171E-02
-.176E+03 -.106E+03 0.420E+02 0.181E+03 0.111E+03 -.433E+02 -.499E+01 -.457E+01 0.131E+01 0.524E-03 0.718E-03 -.245E-02
0.131E+03 -.162E+03 -.220E+02 -.135E+03 0.167E+03 0.238E+02 0.417E+01 -.518E+01 -.173E+01 0.306E-03 0.962E-04 -.155E-02
0.345E+02 0.246E+02 0.393E+02 -.380E+02 -.267E+02 -.436E+02 0.340E+01 0.207E+01 0.426E+01 0.121E-03 0.642E-04 0.153E-03
0.503E+01 -.519E+02 0.264E+02 -.560E+01 0.564E+02 -.292E+02 0.577E+00 -.455E+01 0.286E+01 -.714E-04 -.180E-03 0.395E-04
-.303E+02 -.907E+01 -.465E+02 0.335E+02 0.939E+01 0.511E+02 -.319E+01 -.311E+00 -.458E+01 -.203E-03 -.199E-03 -.149E-03
0.118E+02 0.741E+02 -.342E+02 -.114E+02 -.793E+02 0.363E+02 -.431E+00 0.524E+01 -.214E+01 -.767E-04 -.120E-03 -.281E-03
0.416E+02 -.185E+02 -.631E+02 -.435E+02 0.218E+02 0.671E+02 0.189E+01 -.331E+01 -.404E+01 -.178E-03 -.164E-03 -.986E-04
0.636E+02 0.238E+02 0.378E+02 -.673E+02 -.238E+02 -.420E+02 0.367E+01 0.824E-01 0.421E+01 0.924E-05 -.250E-03 -.278E-03
-.800E+02 0.172E+02 0.562E+01 0.850E+02 -.196E+02 -.567E+01 -.507E+01 0.251E+01 0.273E-01 0.410E-04 0.782E-04 -.499E-03
-.175E+02 -.413E+02 0.646E+02 0.167E+02 0.438E+02 -.695E+02 0.789E+00 -.253E+01 0.493E+01 0.234E-03 -.122E-03 -.177E-03
-.289E+02 -.585E+02 -.418E+02 0.290E+02 0.624E+02 0.457E+02 -.119E-01 -.384E+01 -.401E+01 -.537E-05 0.925E-04 -.311E-03
0.790E+02 -.325E+01 0.278E+01 -.843E+02 0.164E+01 -.303E+01 0.534E+01 0.162E+01 0.271E+00 0.433E-04 0.551E-04 -.297E-03
0.649E+01 -.450E+02 -.635E+02 -.540E+01 0.467E+02 0.687E+02 -.111E+01 -.169E+01 -.519E+01 0.110E-04 0.659E-05 -.321E-03
0.913E+01 -.702E+02 0.386E+02 -.845E+01 0.746E+02 -.421E+02 -.682E+00 -.438E+01 0.346E+01 0.273E-04 -.189E-03 -.204E-03
-.944E+02 0.192E+03 -.421E+02 0.122E+03 -.213E+03 0.355E+02 -.273E+02 0.213E+02 0.664E+01 -.289E-02 0.122E-02 -.314E-02
-.135E+03 0.124E+03 0.709E+02 0.137E+03 -.157E+03 -.819E+02 -.188E+01 0.327E+02 0.110E+02 0.350E-02 -.158E-02 0.151E-01
0.653E+02 -.307E+02 0.161E+03 -.639E+02 0.165E+02 -.191E+03 -.135E+01 0.141E+02 0.293E+02 0.780E-02 0.621E-02 0.150E-02
-----------------------------------------------------------------------------------------------
0.207E+02 -.522E+02 -.422E+02 -.426E-13 -.497E-13 -.568E-13 -.207E+02 0.522E+02 0.422E+02 0.100E-01 0.304E-02 0.535E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.37337 9.68146 10.71126 -0.043403 -0.059363 0.022930
23.58811 9.90076 9.27952 0.072755 0.044860 0.055537
24.16072 11.01906 9.64817 0.015806 0.036718 -0.018722
4.64263 7.73305 11.48100 0.020927 -0.042246 -0.029879
8.76598 10.48652 9.67336 -0.005897 0.007471 -0.004774
4.38039 11.52699 10.21705 -0.082920 0.058348 0.004206
22.95427 9.53029 8.48056 -0.056638 -0.022975 -0.047114
24.04702 11.95232 9.06904 0.007369 -0.065400 0.046474
24.78736 11.08803 10.54612 -0.037465 0.006294 -0.029985
4.72629 6.71819 11.89605 -0.006017 0.008663 -0.016693
4.27513 8.40285 12.27731 -0.032375 0.001640 -0.017559
3.91732 7.72152 10.64920 0.017278 0.030363 0.053882
9.75211 9.99815 9.66824 -0.022756 0.024018 -0.014927
8.60704 10.98644 8.70346 -0.005774 -0.016045 0.025425
8.75449 11.24716 10.47422 0.005833 -0.021340 -0.037840
3.32699 11.20308 10.16669 0.057653 0.012501 0.022627
4.60819 11.85212 11.24722 -0.031466 -0.006321 -0.029934
4.51665 12.38418 9.53926 -0.000920 -0.005964 0.003855
5.93743 8.11854 11.01644 -0.039321 -0.018160 0.032798
7.77721 9.47641 9.88068 0.119142 0.036561 -0.014842
5.22674 10.45895 9.79610 0.048192 -0.009623 -0.005465
-----------------------------------------------------------------------------------
total drift: -0.002987 -0.001695 -0.015126
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.3045670257 eV
energy without entropy= -112.3103649311 energy(sigma->0) = -112.30649966
d Force = 0.6382066E-03[ 0.529E-03, 0.748E-03] d Energy = 0.6377594E-03 0.447E-06
d Force =-0.1269843E+00[-0.112E+00,-0.142E+00] d Ewald =-0.1269844E+00 0.162E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 83( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.4400032E-02 (-0.2319563E+00)
number of electron 53.9999995 magnetization 1.9999995
augmentation part 2.4495119 magnetization 0.0643689
free energy = -0.112300157829E+03 energy without entropy= -0.112305955734E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 83( 2) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.4394233E-02 (-0.5393688E-02)
number of electron 53.9999995 magnetization 1.9999995
augmentation part 2.4487834 magnetization 0.0645386
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8479
0.8479
free energy = -0.112304552061E+03 energy without entropy= -0.112310349967E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 83( 3) ---------------------------------------
eigenvalue-minimisations : 260
total energy-change (2. order) :-0.1488860E-03 (-0.1086958E-03)
number of electron 53.9999995 magnetization 1.9999995
augmentation part 2.4489317 magnetization 0.0644688
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1849
0.9124 1.4574
free energy = -0.112304700947E+03 energy without entropy= -0.112310498853E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 83( 4) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.1029763E-03 (-0.4733886E-04)
number of electron 53.9999995 magnetization 1.9999995
augmentation part 2.4495916 magnetization 0.0643553
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3027
2.3207 0.9378 0.6495
free energy = -0.112304803923E+03 energy without entropy= -0.112310601829E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 83( 5) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1409614E-03 (-0.1423401E-04)
number of electron 53.9999995 magnetization 1.9999995
augmentation part 2.4494963 magnetization 0.0643419
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1827
2.3862 0.8615 0.8615 0.6215
free energy = -0.112304944885E+03 energy without entropy= -0.112310742790E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 83( 6) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.2795308E-04 (-0.2182965E-05)
number of electron 53.9999995 magnetization 1.9999995
augmentation part 2.4492665 magnetization 0.0643608
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2100
2.4581 1.1417 1.1417 0.6884 0.6199
free energy = -0.112304972838E+03 energy without entropy= -0.112310770743E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 83( 7) ---------------------------------------
eigenvalue-minimisations : 172
total energy-change (2. order) :-0.2535370E-04 (-0.3675698E-06)
number of electron 53.9999995 magnetization 1.9999995
augmentation part 2.4492616 magnetization 0.0643633
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2116
2.4533 1.3157 1.3157 0.7908 0.7908 0.6037
free energy = -0.112304998192E+03 energy without entropy= -0.112310796097E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 83( 8) ---------------------------------------
eigenvalue-minimisations : 196
total energy-change (2. order) :-0.2790641E-04 (-0.2165542E-06)
number of electron 53.9999995 magnetization 1.9999995
augmentation part 2.4492544 magnetization 0.0643623
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2502
2.5447 1.8614 1.0157 1.0157 1.0227 0.6898 0.6013
free energy = -0.112305026098E+03 energy without entropy= -0.112310824003E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 83( 9) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1919982E-04 (-0.8685702E-07)
number of electron 53.9999995 magnetization 1.9999995
augmentation part 2.4492635 magnetization 0.0643621
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2138
2.5452 2.0024 1.0970 1.0970 0.8398 0.8398 0.6075 0.6818
free energy = -0.112305045298E+03 energy without entropy= -0.112310843203E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 83( 10) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1286780E-04 (-0.2672734E-07)
number of electron 53.9999995 magnetization 1.9999995
augmentation part 2.4492738 magnetization 0.0643606
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2385
2.5383 2.1243 1.2899 1.2899 0.9526 0.9526 0.6084 0.6629 0.7280
free energy = -0.112305058166E+03 energy without entropy= -0.112310856071E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 83( 11) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.1696620E-04 (-0.2448052E-07)
number of electron 53.9999995 magnetization 1.9999995
augmentation part 2.4492809 magnetization 0.0643590
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2501
2.5431 2.2614 1.4939 1.4939 0.9516 0.9516 0.7906 0.7623 0.6152 0.6376
free energy = -0.112305075132E+03 energy without entropy= -0.112310873037E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 83( 12) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1093421E-04 (-0.1431794E-07)
number of electron 53.9999995 magnetization 1.9999995
augmentation part 2.4492806 magnetization 0.0643586
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3038
2.6375 2.4899 1.6190 1.6190 1.0980 1.0980 0.9247 0.9247 0.6903 0.6204
0.6204
free energy = -0.112305086066E+03 energy without entropy= -0.112310883971E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 83( 13) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.1344023E-04 (-0.2351630E-07)
number of electron 53.9999995 magnetization 1.9999995
augmentation part 2.4492765 magnetization 0.0643578
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3908
3.9988 2.5589 1.8197 1.3271 1.3271 0.9952 0.9952 0.9338 0.8082 0.6120
0.6363 0.6770
free energy = -0.112305099506E+03 energy without entropy= -0.112310897412E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 83( 14) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.4775221E-05 (-0.9293031E-08)
number of electron 53.9999995 magnetization 1.9999995
augmentation part 2.4492765 magnetization 0.0643578
free energy = -0.112305104282E+03 energy without entropy= -0.112310902187E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.0255 2 -59.0153 3 -58.9086 4 -59.6430 5 -59.6576
6 -59.7523 7 -42.8260 8 -42.3201 9 -42.3112 10 -41.8862
11 -41.9796 12 -41.8524 13 -41.8839 14 -41.8649 15 -41.9686
16 -41.9599 17 -42.0463 18 -41.9550 19 -80.4632 20 -80.5066
21 -80.5897
E-fermi : -4.4168 XC(G=0): -0.2876 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.6367 1.00000
2 -25.0635 1.00000
3 -24.9652 1.00000
4 -18.9845 1.00000
5 -17.3290 1.00000
6 -16.8003 1.00000
7 -16.5631 1.00000
8 -14.1290 1.00000
9 -13.2302 1.00000
10 -11.9994 1.00000
11 -11.7267 1.00000
12 -11.2755 1.00000
13 -11.1475 1.00000
14 -10.9061 1.00000
15 -10.8322 1.00000
16 -10.6820 1.00000
17 -10.6499 1.00000
18 -10.4607 1.00000
19 -10.3737 1.00000
20 -8.3840 1.00000
21 -7.6685 1.00000
22 -7.4273 1.00000
23 -7.1997 1.00000
24 -7.0496 1.00000
25 -6.9604 1.00000
26 -6.4291 1.00000
27 -5.4436 1.00000
28 -4.5852 1.00000
29 -1.0850 -0.00000
30 -0.5548 -0.00000
31 -0.3716 -0.00000
32 -0.3135 -0.00000
33 -0.0936 -0.00000
34 0.0072 -0.00000
35 0.0799 -0.00000
36 0.1650 -0.00000
37 0.2016 -0.00000
38 0.2238 -0.00000
39 0.2833 -0.00000
40 0.3230 -0.00000
41 0.3556 -0.00000
42 0.3811 -0.00000
43 0.4024 -0.00000
44 0.4657 -0.00000
45 0.4887 -0.00000
46 0.5067 -0.00000
47 0.5550 -0.00000
48 0.5646 -0.00000
49 0.6084 -0.00000
50 0.6205 -0.00000
51 0.6719 -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 -25.5240 1.00000
2 -24.9514 1.00000
3 -24.8583 1.00000
4 -18.5857 1.00000
5 -17.2941 1.00000
6 -16.7706 1.00000
7 -16.5363 1.00000
8 -13.6546 1.00000
9 -13.1082 1.00000
10 -11.9279 1.00000
11 -11.6553 1.00000
12 -11.0411 1.00000
13 -10.9601 1.00000
14 -10.8787 1.00000
15 -10.7970 1.00000
16 -10.6585 1.00000
17 -10.6270 1.00000
18 -10.3474 1.00000
19 -10.1360 1.00000
20 -8.0853 1.00000
21 -7.5967 1.00000
22 -7.2805 1.00000
23 -7.1242 1.00000
24 -6.8478 1.00000
25 -6.8442 1.00000
26 -6.3745 1.00000
27 -2.9370 -0.00000
28 -2.8869 -0.00000
29 -0.8016 -0.00000
30 -0.4723 -0.00000
31 -0.2601 -0.00000
32 -0.1943 -0.00000
33 -0.0492 -0.00000
34 0.1107 -0.00000
35 0.1709 -0.00000
36 0.1857 -0.00000
37 0.2817 -0.00000
38 0.2878 -0.00000
39 0.3361 -0.00000
40 0.3794 -0.00000
41 0.4134 -0.00000
42 0.4398 -0.00000
43 0.4757 -0.00000
44 0.5198 -0.00000
45 0.5347 -0.00000
46 0.5702 -0.00000
47 0.5903 -0.00000
48 0.6136 -0.00000
49 0.6455 -0.00000
50 0.6742 -0.00000
51 0.6944 -0.00000
52 0.7147 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.689 27.477 0.001 0.002 0.001 0.002 0.003 0.002
27.477 38.351 0.002 0.002 0.002 0.003 0.004 0.003
0.001 0.002 4.368 0.003 0.000 8.148 0.005 0.000
0.002 0.002 0.003 4.370 0.000 0.005 8.152 0.000
0.001 0.002 0.000 0.000 4.366 0.000 0.000 8.145
0.002 0.003 8.148 0.005 0.000 15.211 0.009 0.000
0.003 0.004 0.005 8.152 0.000 0.009 15.218 0.000
0.002 0.003 0.000 0.000 8.145 0.000 0.000 15.206
pseudopotential strength for first ion, spin component: 2
19.619 27.380 -0.012 -0.019 -0.002 -0.022 -0.035 -0.004
27.380 38.217 -0.016 -0.026 -0.003 -0.031 -0.049 -0.005
-0.012 -0.016 4.339 -0.005 -0.002 8.096 -0.009 -0.003
-0.019 -0.026 -0.005 4.334 -0.001 -0.009 8.086 -0.003
-0.002 -0.003 -0.002 -0.001 4.342 -0.003 -0.003 8.101
-0.022 -0.031 8.096 -0.009 -0.003 15.114 -0.017 -0.006
-0.035 -0.049 -0.009 8.086 -0.003 -0.017 15.096 -0.005
-0.004 -0.005 -0.003 -0.003 8.101 -0.006 -0.005 15.124
total augmentation occupancy for first ion, spin component: 1
10.294 -5.377 -1.732 -2.503 -0.199 0.631 0.900 0.067
-5.377 3.129 1.170 1.683 0.125 -0.376 -0.533 -0.035
-1.732 1.170 4.998 -1.077 -0.409 -1.587 0.437 0.176
-2.503 1.683 -1.077 3.438 -0.377 0.437 -0.966 0.145
-0.199 0.125 -0.409 -0.377 5.535 0.176 0.144 -1.798
0.631 -0.376 -1.587 0.437 0.176 0.535 -0.158 -0.068
0.900 -0.533 0.437 -0.966 0.144 -0.158 0.307 -0.052
0.067 -0.035 0.176 0.145 -1.798 -0.068 -0.052 0.610
total augmentation occupancy for first ion, spin component: 2
0.600 -0.396 -0.009 -0.030 -0.006 -0.014 -0.017 -0.002
-0.396 0.359 0.164 0.269 0.039 -0.008 -0.016 -0.003
-0.009 0.164 0.283 0.265 0.036 -0.055 -0.010 0.001
-0.030 0.269 0.265 0.525 0.055 -0.011 -0.060 -0.001
-0.006 0.039 0.036 0.055 0.125 0.000 -0.001 -0.049
-0.014 -0.008 -0.055 -0.011 0.000 0.017 -0.004 -0.002
-0.017 -0.016 -0.010 -0.060 -0.001 -0.004 0.011 -0.001
-0.002 -0.003 0.001 -0.001 -0.049 -0.002 -0.001 0.019
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1589.95828 1399.43112 257.11877 167.49897 -390.16558 -289.27205
Hartree 2092.88685 1944.50747 1118.91906 88.75047 -319.86164 -236.55263
E(xc) -214.36779 -214.25737 -215.09049 0.36514 0.03263 0.10885
Local -4237.51302 -3899.99788 -1961.56273 -246.03117 708.46254 523.41599
n-local -86.42441 -90.19638 -95.76577 0.99206 -1.48520 -3.57221
augment 13.41620 14.22420 16.05024 -0.35609 0.17054 0.93098
Kinetic 838.13165 842.40194 875.89340 -11.17937 2.90697 4.66637
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9680872 -2.9427558 -3.4933674 0.0400127 0.0602567 -0.2746999
in kB -0.3962835 -0.3929014 -0.4664162 0.0053423 0.0080452 -0.0366765
external PRESSURE = -0.4185337 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.364E+02 -.623E+02 -.119E+03 0.363E+02 0.628E+02 0.120E+03 0.390E-01 -.544E+00 -.828E+00 0.106E-03 -.855E-04 -.197E-03
0.501E+02 0.115E+03 0.108E+02 -.500E+02 -.118E+03 -.942E+01 -.875E-01 0.280E+01 -.139E+01 0.338E-04 0.293E-04 0.246E-04
-.302E+02 -.795E+02 -.283E+02 0.309E+02 0.811E+02 0.286E+02 -.536E+00 -.140E+01 -.201E+00 -.151E-04 -.540E-04 -.526E-05
0.153E+03 0.115E+03 -.818E+02 -.159E+03 -.117E+03 0.837E+02 0.607E+01 0.224E+01 -.196E+01 0.146E-04 -.802E-04 -.170E-03
-.176E+03 -.106E+03 0.433E+02 0.181E+03 0.111E+03 -.447E+02 -.497E+01 -.460E+01 0.138E+01 -.568E-04 -.141E-03 -.190E-03
0.132E+03 -.161E+03 -.216E+02 -.136E+03 0.167E+03 0.234E+02 0.419E+01 -.517E+01 -.172E+01 0.124E-04 -.893E-05 -.140E-03
0.345E+02 0.246E+02 0.393E+02 -.379E+02 -.267E+02 -.435E+02 0.339E+01 0.206E+01 0.425E+01 0.761E-05 0.368E-05 0.633E-05
0.497E+01 -.519E+02 0.263E+02 -.553E+01 0.563E+02 -.291E+02 0.565E+00 -.454E+01 0.284E+01 0.158E-06 -.895E-05 0.179E-05
-.304E+02 -.912E+01 -.465E+02 0.335E+02 0.944E+01 0.510E+02 -.318E+01 -.315E+00 -.457E+01 -.831E-05 -.665E-05 -.105E-04
0.116E+02 0.742E+02 -.338E+02 -.112E+02 -.794E+02 0.359E+02 -.448E+00 0.524E+01 -.210E+01 -.617E-05 -.241E-04 -.350E-04
0.416E+02 -.182E+02 -.631E+02 -.435E+02 0.215E+02 0.671E+02 0.189E+01 -.329E+01 -.405E+01 -.836E-05 -.865E-05 -.227E-04
0.636E+02 0.238E+02 0.378E+02 -.673E+02 -.238E+02 -.420E+02 0.367E+01 0.908E-01 0.420E+01 -.369E-05 -.209E-04 -.520E-04
-.800E+02 0.170E+02 0.613E+01 0.850E+02 -.195E+02 -.620E+01 -.508E+01 0.250E+01 0.620E-01 0.168E-04 -.242E-04 -.538E-04
-.169E+02 -.409E+02 0.649E+02 0.161E+02 0.434E+02 -.698E+02 0.839E+00 -.249E+01 0.495E+01 0.533E-05 -.876E-05 -.684E-04
-.291E+02 -.587E+02 -.414E+02 0.292E+02 0.626E+02 0.454E+02 -.345E-01 -.386E+01 -.399E+01 0.325E-05 -.343E-05 -.378E-04
0.790E+02 -.300E+01 0.289E+01 -.842E+02 0.138E+01 -.314E+01 0.533E+01 0.164E+01 0.274E+00 -.464E-05 -.126E-04 -.357E-04
0.674E+01 -.451E+02 -.634E+02 -.568E+01 0.468E+02 0.686E+02 -.109E+01 -.171E+01 -.519E+01 0.448E-05 -.148E-04 -.335E-04
0.939E+01 -.702E+02 0.387E+02 -.873E+01 0.745E+02 -.422E+02 -.656E+00 -.438E+01 0.347E+01 0.845E-05 -.144E-04 -.420E-04
-.932E+02 0.192E+03 -.414E+02 0.120E+03 -.213E+03 0.346E+02 -.272E+02 0.212E+02 0.679E+01 0.391E-04 -.193E-06 -.393E-03
-.136E+03 0.125E+03 0.676E+02 0.139E+03 -.157E+03 -.780E+02 -.216E+01 0.328E+02 0.104E+02 0.110E-03 -.237E-03 0.199E-03
0.638E+02 -.314E+02 0.161E+03 -.621E+02 0.174E+02 -.191E+03 -.163E+01 0.140E+02 0.293E+02 0.283E-03 0.600E-04 -.170E-03
-----------------------------------------------------------------------------------------------
0.211E+02 -.523E+02 -.418E+02 0.497E-13 -.355E-14 0.284E-13 -.211E+02 0.523E+02 0.418E+02 0.543E-03 -.661E-03 -.143E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.37452 9.68306 10.71689 -0.064806 -0.048307 0.054055
23.58925 9.90119 9.28107 -0.039245 -0.121225 -0.041113
24.15936 11.01757 9.64800 0.114751 0.234218 0.038008
4.64045 7.73169 11.48034 0.024766 -0.073361 -0.033669
8.76674 10.48731 9.67263 -0.027708 -0.013781 -0.002050
4.38199 11.52817 10.21601 -0.115467 0.089940 0.013694
22.95499 9.52998 8.48119 -0.033317 -0.014126 -0.015383
24.04708 11.95339 9.06967 0.005388 -0.106331 0.062917
24.78705 11.08750 10.54605 -0.047842 0.006132 -0.043077
4.72739 6.71430 11.89015 -0.008763 0.028259 -0.014604
4.27204 8.39690 12.28025 -0.028819 0.000874 -0.025989
3.91401 7.71915 10.64915 0.023009 0.044189 0.058284
9.75420 10.00183 9.66098 -0.027175 0.017286 -0.010288
8.59795 10.97979 8.70053 -0.009333 -0.010773 0.032229
8.76005 11.25175 10.46975 0.005785 -0.015931 -0.043162
3.32953 11.20017 10.16491 0.064770 0.009303 0.020500
4.60549 11.85618 11.24625 -0.027015 -0.003065 -0.031989
4.51381 12.38538 9.53679 0.005252 -0.013704 0.010199
5.93389 8.12091 11.01556 -0.044726 -0.034706 0.041315
7.78209 9.47517 9.89572 0.165430 0.051128 -0.033765
5.23352 10.46468 9.79911 0.065066 -0.026020 -0.036113
-----------------------------------------------------------------------------------
total drift: -0.003913 -0.006734 -0.000090
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.3051042815 eV
energy without entropy= -112.3109021869 energy(sigma->0) = -112.30703692
d Force = 0.5390538E-03[ 0.210E-04, 0.106E-02] d Energy = 0.5372558E-03 0.180E-05
d Force =-0.1658754E+00[-0.107E+00,-0.225E+00] d Ewald =-0.1658720E+00-0.345E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 84( 1) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.1077670E-03 (-0.2060265E-01)
number of electron 53.9999997 magnetization 1.9999995
augmentation part 2.4497201 magnetization 0.0643295
free energy = -0.112305207273E+03 energy without entropy= -0.112311005179E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 84( 2) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.3759533E-03 (-0.4811126E-03)
number of electron 53.9999997 magnetization 1.9999995
augmentation part 2.4492773 magnetization 0.0643912
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8390
0.8390
free energy = -0.112305583227E+03 energy without entropy= -0.112311381132E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 84( 3) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.3425966E-04 (-0.9497390E-05)
number of electron 53.9999997 magnetization 1.9999995
augmentation part 2.4494049 magnetization 0.0643695
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2129
0.9019 1.5238
free energy = -0.112305617486E+03 energy without entropy= -0.112311415392E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 84( 4) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.8222122E-05 (-0.4756824E-05)
number of electron 53.9999997 magnetization 1.9999995
augmentation part 2.4494049 magnetization 0.0643695
free energy = -0.112305625708E+03 energy without entropy= -0.112311423614E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.0247 2 -59.0158 3 -58.9079 4 -59.6432 5 -59.6561
6 -59.7518 7 -42.8239 8 -42.3228 9 -42.3124 10 -41.8858
11 -41.9778 12 -41.8533 13 -41.8837 14 -41.8645 15 -41.9685
16 -41.9626 17 -42.0472 18 -41.9562 19 -80.4660 20 -80.5070
21 -80.5917
E-fermi : -4.4147 XC(G=0): -0.2857 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.6375 1.00000
2 -25.0638 1.00000
3 -24.9670 1.00000
4 -18.9845 1.00000
5 -17.3304 1.00000
6 -16.8020 1.00000
7 -16.5631 1.00000
8 -14.1292 1.00000
9 -13.2307 1.00000
10 -12.0009 1.00000
11 -11.7274 1.00000
12 -11.2766 1.00000
13 -11.1479 1.00000
14 -10.9067 1.00000
15 -10.8327 1.00000
16 -10.6826 1.00000
17 -10.6506 1.00000
18 -10.4595 1.00000
19 -10.3744 1.00000
20 -8.3842 1.00000
21 -7.6684 1.00000
22 -7.4273 1.00000
23 -7.2013 1.00000
24 -7.0492 1.00000
25 -6.9601 1.00000
26 -6.4295 1.00000
27 -5.4452 1.00000
28 -4.5831 1.00000
29 -1.0855 -0.00000
30 -0.5535 -0.00000
31 -0.3714 -0.00000
32 -0.3139 -0.00000
33 -0.0924 -0.00000
34 0.0108 -0.00000
35 0.0821 -0.00000
36 0.1634 -0.00000
37 0.2113 -0.00000
38 0.2277 -0.00000
39 0.2850 -0.00000
40 0.3239 -0.00000
41 0.3564 -0.00000
42 0.3845 -0.00000
43 0.4033 -0.00000
44 0.4729 -0.00000
45 0.4918 -0.00000
46 0.5080 -0.00000
47 0.5636 -0.00000
48 0.5716 -0.00000
49 0.6089 -0.00000
50 0.6258 -0.00000
51 0.6681 -0.00000
52 0.6804 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5248 1.00000
2 -24.9516 1.00000
3 -24.8602 1.00000
4 -18.5858 1.00000
5 -17.2956 1.00000
6 -16.7723 1.00000
7 -16.5364 1.00000
8 -13.6546 1.00000
9 -13.1090 1.00000
10 -11.9295 1.00000
11 -11.6560 1.00000
12 -11.0416 1.00000
13 -10.9611 1.00000
14 -10.8794 1.00000
15 -10.7974 1.00000
16 -10.6592 1.00000
17 -10.6278 1.00000
18 -10.3481 1.00000
19 -10.1352 1.00000
20 -8.0850 1.00000
21 -7.5966 1.00000
22 -7.2804 1.00000
23 -7.1255 1.00000
24 -6.8475 1.00000
25 -6.8442 1.00000
26 -6.3748 1.00000
27 -2.9378 -0.00000
28 -2.8847 -0.00000
29 -0.8019 -0.00000
30 -0.4748 -0.00000
31 -0.2575 -0.00000
32 -0.1881 -0.00000
33 -0.0518 -0.00000
34 0.1051 -0.00000
35 0.1758 -0.00000
36 0.1887 -0.00000
37 0.2793 -0.00000
38 0.2817 -0.00000
39 0.3375 -0.00000
40 0.3810 -0.00000
41 0.4180 -0.00000
42 0.4411 -0.00000
43 0.4751 -0.00000
44 0.5191 -0.00000
45 0.5304 -0.00000
46 0.5637 -0.00000
47 0.5881 -0.00000
48 0.6105 -0.00000
49 0.6542 -0.00000
50 0.6738 -0.00000
51 0.6932 -0.00000
52 0.7195 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.689 27.477 0.001 0.002 0.001 0.002 0.003 0.002
27.477 38.351 0.002 0.002 0.002 0.003 0.004 0.003
0.001 0.002 4.368 0.003 0.000 8.148 0.005 0.000
0.002 0.002 0.003 4.370 0.000 0.005 8.152 0.000
0.001 0.002 0.000 0.000 4.366 0.000 0.000 8.145
0.002 0.003 8.148 0.005 0.000 15.211 0.009 0.000
0.003 0.004 0.005 8.152 0.000 0.009 15.218 0.000
0.002 0.003 0.000 0.000 8.145 0.000 0.000 15.206
pseudopotential strength for first ion, spin component: 2
19.619 27.380 -0.012 -0.019 -0.002 -0.022 -0.035 -0.004
27.380 38.217 -0.016 -0.026 -0.003 -0.031 -0.049 -0.005
-0.012 -0.016 4.339 -0.005 -0.002 8.096 -0.009 -0.003
-0.019 -0.026 -0.005 4.334 -0.001 -0.009 8.086 -0.002
-0.002 -0.003 -0.002 -0.001 4.342 -0.003 -0.002 8.101
-0.022 -0.031 8.096 -0.009 -0.003 15.114 -0.017 -0.006
-0.035 -0.049 -0.009 8.086 -0.002 -0.017 15.096 -0.005
-0.004 -0.005 -0.003 -0.002 8.101 -0.006 -0.005 15.124
total augmentation occupancy for first ion, spin component: 1
10.296 -5.379 -1.732 -2.503 -0.201 0.631 0.900 0.067
-5.379 3.130 1.170 1.684 0.126 -0.376 -0.533 -0.035
-1.732 1.170 5.003 -1.077 -0.407 -1.589 0.437 0.175
-2.503 1.684 -1.077 3.434 -0.372 0.437 -0.965 0.143
-0.201 0.126 -0.407 -0.372 5.536 0.175 0.143 -1.798
0.631 -0.376 -1.589 0.437 0.175 0.536 -0.158 -0.068
0.900 -0.533 0.437 -0.965 0.143 -0.158 0.307 -0.052
0.067 -0.035 0.175 0.143 -1.798 -0.068 -0.052 0.610
total augmentation occupancy for first ion, spin component: 2
0.600 -0.396 -0.010 -0.031 -0.007 -0.014 -0.017 -0.002
-0.396 0.360 0.164 0.270 0.039 -0.008 -0.016 -0.003
-0.010 0.164 0.283 0.264 0.036 -0.055 -0.010 0.001
-0.031 0.270 0.264 0.525 0.054 -0.010 -0.060 -0.001
-0.007 0.039 0.036 0.054 0.125 0.000 -0.001 -0.049
-0.014 -0.008 -0.055 -0.010 0.000 0.017 -0.004 -0.002
-0.017 -0.016 -0.010 -0.060 -0.001 -0.004 0.011 -0.001
-0.002 -0.003 0.001 -0.001 -0.049 -0.002 -0.001 0.019
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1590.19561 1399.78164 256.40937 167.76464 -390.84564 -289.16526
Hartree 2093.10144 1944.73946 1118.37901 88.97043 -320.19764 -236.42321
E(xc) -214.36977 -214.25940 -215.09274 0.36489 0.03118 0.10791
Local -4237.95300 -3900.56093 -1960.30780 -246.52302 709.40103 523.15600
n-local -86.44028 -90.21201 -95.78467 0.99233 -1.49138 -3.57000
augment 13.41998 14.22817 16.05495 -0.35561 0.17507 0.93286
Kinetic 838.14666 842.42350 875.93421 -11.16640 2.97452 4.70658
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9552130 -2.9154362 -3.4635285 0.0472543 0.0471412 -0.2551121
in kB -0.3945646 -0.3892538 -0.4624322 0.0063091 0.0062941 -0.0340612
external PRESSURE = -0.4154169 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.363E+02 -.623E+02 -.119E+03 0.362E+02 0.628E+02 0.120E+03 0.645E-01 -.542E+00 -.836E+00 0.607E-03 0.286E-02 0.399E-03
0.500E+02 0.115E+03 0.107E+02 -.500E+02 -.118E+03 -.940E+01 -.900E-01 0.280E+01 -.139E+01 0.230E-04 -.291E-03 0.217E-03
-.302E+02 -.795E+02 -.283E+02 0.308E+02 0.811E+02 0.285E+02 -.533E+00 -.141E+01 -.198E+00 -.148E-03 -.384E-03 0.808E-04
0.153E+03 0.115E+03 -.817E+02 -.159E+03 -.117E+03 0.837E+02 0.607E+01 0.225E+01 -.196E+01 -.452E-02 -.913E-03 0.822E-03
-.176E+03 -.106E+03 0.437E+02 0.181E+03 0.111E+03 -.451E+02 -.496E+01 -.461E+01 0.140E+01 0.423E-03 0.119E-02 0.215E-03
0.132E+03 -.161E+03 -.215E+02 -.136E+03 0.167E+03 0.232E+02 0.420E+01 -.517E+01 -.172E+01 -.189E-02 0.292E-02 0.112E-02
0.345E+02 0.246E+02 0.393E+02 -.379E+02 -.267E+02 -.435E+02 0.339E+01 0.206E+01 0.425E+01 0.732E-04 0.259E-04 0.113E-03
0.497E+01 -.519E+02 0.263E+02 -.553E+01 0.564E+02 -.291E+02 0.565E+00 -.454E+01 0.284E+01 0.368E-05 0.535E-04 -.332E-04
-.304E+02 -.911E+01 -.465E+02 0.335E+02 0.943E+01 0.510E+02 -.319E+01 -.313E+00 -.457E+01 0.178E-04 -.782E-05 0.364E-04
0.116E+02 0.742E+02 -.337E+02 -.112E+02 -.795E+02 0.358E+02 -.452E+00 0.524E+01 -.210E+01 -.534E-03 -.798E-04 0.273E-03
0.416E+02 -.181E+02 -.631E+02 -.435E+02 0.214E+02 0.672E+02 0.189E+01 -.328E+01 -.406E+01 -.283E-03 0.137E-03 -.164E-03
0.636E+02 0.237E+02 0.378E+02 -.673E+02 -.238E+02 -.420E+02 0.367E+01 0.915E-01 0.420E+01 -.291E-03 -.143E-04 -.625E-04
-.800E+02 0.169E+02 0.628E+01 0.850E+02 -.194E+02 -.636E+01 -.508E+01 0.249E+01 0.722E-01 -.214E-03 0.495E-05 0.216E-04
-.168E+02 -.408E+02 0.650E+02 0.159E+02 0.432E+02 -.699E+02 0.853E+00 -.248E+01 0.495E+01 0.576E-03 0.334E-03 0.532E-04
-.292E+02 -.588E+02 -.413E+02 0.292E+02 0.627E+02 0.453E+02 -.416E-01 -.387E+01 -.399E+01 -.518E-03 -.296E-03 0.372E-04
0.790E+02 -.292E+01 0.292E+01 -.842E+02 0.128E+01 -.317E+01 0.533E+01 0.165E+01 0.275E+00 -.114E-03 0.568E-03 0.121E-03
0.681E+01 -.451E+02 -.634E+02 -.575E+01 0.468E+02 0.686E+02 -.109E+01 -.171E+01 -.519E+01 -.952E-04 -.142E-03 -.339E-03
0.945E+01 -.701E+02 0.388E+02 -.879E+01 0.745E+02 -.423E+02 -.651E+00 -.438E+01 0.347E+01 -.198E-03 -.109E-03 0.307E-03
-.929E+02 0.191E+03 -.411E+02 0.120E+03 -.213E+03 0.343E+02 -.272E+02 0.212E+02 0.683E+01 -.878E-03 0.267E-02 -.968E-03
-.137E+03 0.125E+03 0.665E+02 0.139E+03 -.157E+03 -.767E+02 -.223E+01 0.328E+02 0.102E+02 -.201E-02 0.334E-02 0.116E-03
0.634E+02 -.317E+02 0.161E+03 -.616E+02 0.177E+02 -.190E+03 -.171E+01 0.140E+02 0.293E+02 0.228E-02 0.150E-02 0.287E-02
-----------------------------------------------------------------------------------------------
0.212E+02 -.523E+02 -.417E+02 0.142E-13 -.924E-13 -.114E-12 -.212E+02 0.522E+02 0.417E+02 -.770E-02 0.134E-01 0.523E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.37468 9.68340 10.71869 -0.054854 -0.043941 0.053525
23.58948 9.90099 9.28142 -0.042070 -0.117422 -0.046404
24.15927 11.01774 9.64805 0.112528 0.222366 0.039110
4.63988 7.73110 11.48006 0.021257 -0.071747 -0.026430
8.76690 10.48750 9.67241 -0.026436 -0.015017 -0.001998
4.38216 11.52875 10.21573 -0.105460 0.086251 0.014226
22.95512 9.52985 8.48133 -0.029753 -0.012789 -0.010474
24.04711 11.95342 9.07002 0.003655 -0.100284 0.058345
24.78684 11.08736 10.54591 -0.042846 0.008432 -0.036154
4.72769 6.71323 11.88837 -0.008822 0.027795 -0.011314
4.27106 8.39516 12.28104 -0.025544 -0.002480 -0.030492
3.91310 7.71857 10.64929 0.022057 0.047083 0.055376
9.75475 10.00296 9.65881 -0.026104 0.015913 -0.008551
8.59525 10.97781 8.69976 -0.010238 -0.007542 0.032963
8.76170 11.25306 10.46832 0.006022 -0.011900 -0.041967
3.33044 11.19934 10.16443 0.056969 0.005665 0.019500
4.60463 11.85737 11.24588 -0.025086 -0.000626 -0.028774
4.51299 12.38569 9.53609 0.006974 -0.012459 0.010052
5.93273 8.12152 11.01541 -0.036979 -0.040806 0.041719
7.78396 9.47494 9.90006 0.150103 0.048982 -0.038353
5.23569 10.46630 9.79989 0.054626 -0.025474 -0.043903
-----------------------------------------------------------------------------------
total drift: -0.009113 -0.013757 -0.008859
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.3056257084 eV
energy without entropy= -112.3114236137 energy(sigma->0) = -112.30755834
d Force = 0.4995428E-03[ 0.443E-03, 0.556E-03] d Energy = 0.5214269E-03-0.219E-04
d Force = 0.1215673E+00[ 0.127E+00, 0.116E+00] d Ewald = 0.1215670E+00 0.365E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000521 1 .order -0.000500 -0.000556 -0.000443
(g-gl).g = 0.971E-02 g.g = 0.101E-01 gl.gl = 0.625E-02
g(Force) = 0.101E-01 g(Stress)= 0.000E+00 ortho = 0.729E-04
gamma = 1.55498
trial = 0.05440
opt step = 0.21758 (harmonic = 0.26682) maximal distance =0.01735867
next E = -112.306469 (d E = -0.00136)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 85( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.2486626E-02 (-0.1856696E+00)
number of electron 53.9999991 magnetization 1.9999995
augmentation part 2.4508596 magnetization 0.0642348
free energy = -0.112303130860E+03 energy without entropy= -0.112308928765E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 85( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.3484005E-02 (-0.4298109E-02)
number of electron 53.9999991 magnetization 1.9999995
augmentation part 2.4496920 magnetization 0.0644355
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8491
0.8491
free energy = -0.112306614865E+03 energy without entropy= -0.112312412770E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 85( 3) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.1928197E-03 (-0.8533484E-04)
number of electron 53.9999991 magnetization 1.9999995
augmentation part 2.4499177 magnetization 0.0643814
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2104
0.9006 1.5203
free energy = -0.112306807684E+03 energy without entropy= -0.112312605590E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 85( 4) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.6238316E-04 (-0.3982224E-04)
number of electron 53.9999991 magnetization 1.9999995
augmentation part 2.4506068 magnetization 0.0642769
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3071
2.3492 0.9242 0.6481
free energy = -0.112306870067E+03 energy without entropy= -0.112312667973E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 85( 5) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.9006859E-04 (-0.1172418E-04)
number of electron 53.9999991 magnetization 1.9999995
augmentation part 2.4505120 magnetization 0.0642782
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1778
2.4068 0.8404 0.8404 0.6238
free energy = -0.112306960136E+03 energy without entropy= -0.112312758041E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 85( 6) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1365150E-04 (-0.1463044E-05)
number of electron 53.9999991 magnetization 1.9999995
augmentation part 2.4503018 magnetization 0.0643046
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2083
2.4642 1.1237 1.1237 0.7075 0.6226
free energy = -0.112306973788E+03 energy without entropy= -0.112312771693E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 85( 7) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.1476552E-04 (-0.4110149E-06)
number of electron 53.9999991 magnetization 1.9999995
augmentation part 2.4502731 magnetization 0.0643087
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2100
2.4542 1.2977 1.2977 0.8008 0.8008 0.6090
free energy = -0.112306988553E+03 energy without entropy= -0.112312786458E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 85( 8) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.1740450E-04 (-0.2161038E-06)
number of electron 53.9999991 magnetization 1.9999995
augmentation part 2.4502513 magnetization 0.0643047
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2542
2.5235 1.8495 1.0605 1.0605 0.9925 0.6849 0.6078
free energy = -0.112307005958E+03 energy without entropy= -0.112312803863E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 85( 9) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1192479E-04 (-0.7767681E-07)
number of electron 53.9999991 magnetization 1.9999995
augmentation part 2.4502557 magnetization 0.0643014
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2211
2.5184 2.0144 1.1508 1.1508 0.8150 0.8150 0.6115 0.6932
free energy = -0.112307017882E+03 energy without entropy= -0.112312815788E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 85( 10) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.7923808E-05 (-0.2360319E-07)
number of electron 53.9999991 magnetization 1.9999995
augmentation part 2.4502557 magnetization 0.0643014
free energy = -0.112307025806E+03 energy without entropy= -0.112312823712E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.0245 2 -59.0173 3 -58.9061 4 -59.6444 5 -59.6533
6 -59.7531 7 -42.8178 8 -42.3310 9 -42.3162 10 -41.8844
11 -41.9711 12 -41.8554 13 -41.8819 14 -41.8625 15 -41.9671
16 -41.9718 17 -42.0504 18 -41.9605 19 -80.4646 20 -80.5035
21 -80.5909
E-fermi : -4.4075 XC(G=0): -0.2825 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.6365 1.00000
2 -25.0618 1.00000
3 -24.9681 1.00000
4 -18.9845 1.00000
5 -17.3341 1.00000
6 -16.8070 1.00000
7 -16.5623 1.00000
8 -14.1299 1.00000
9 -13.2308 1.00000
10 -12.0036 1.00000
11 -11.7274 1.00000
12 -11.2803 1.00000
13 -11.1482 1.00000
14 -10.9079 1.00000
15 -10.8332 1.00000
16 -10.6837 1.00000
17 -10.6517 1.00000
18 -10.4562 1.00000
19 -10.3744 1.00000
20 -8.3834 1.00000
21 -7.6660 1.00000
22 -7.4248 1.00000
23 -7.2035 1.00000
24 -7.0486 1.00000
25 -6.9564 1.00000
26 -6.4277 1.00000
27 -5.4506 1.00000
28 -4.5759 1.00000
29 -1.0871 -0.00000
30 -0.5564 -0.00000
31 -0.3691 -0.00000
32 -0.3134 -0.00000
33 -0.0952 -0.00000
34 0.0087 -0.00000
35 0.0848 -0.00000
36 0.1674 -0.00000
37 0.2117 -0.00000
38 0.2313 -0.00000
39 0.2840 -0.00000
40 0.3243 -0.00000
41 0.3622 -0.00000
42 0.3868 -0.00000
43 0.4058 -0.00000
44 0.4737 -0.00000
45 0.4907 -0.00000
46 0.5098 -0.00000
47 0.5645 -0.00000
48 0.5777 -0.00000
49 0.6227 -0.00000
50 0.6243 -0.00000
51 0.6697 -0.00000
52 0.6860 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5237 1.00000
2 -24.9494 1.00000
3 -24.8614 1.00000
4 -18.5864 1.00000
5 -17.2990 1.00000
6 -16.7773 1.00000
7 -16.5355 1.00000
8 -13.6551 1.00000
9 -13.1096 1.00000
10 -11.9323 1.00000
11 -11.6560 1.00000
12 -11.0423 1.00000
13 -10.9645 1.00000
14 -10.8807 1.00000
15 -10.7974 1.00000
16 -10.6607 1.00000
17 -10.6291 1.00000
18 -10.3483 1.00000
19 -10.1328 1.00000
20 -8.0827 1.00000
21 -7.5943 1.00000
22 -7.2781 1.00000
23 -7.1271 1.00000
24 -6.8466 1.00000
25 -6.8413 1.00000
26 -6.3726 1.00000
27 -2.9409 -0.00000
28 -2.8782 -0.00000
29 -0.8031 -0.00000
30 -0.4769 -0.00000
31 -0.2516 -0.00000
32 -0.1911 -0.00000
33 -0.0533 -0.00000
34 0.1032 -0.00000
35 0.1795 -0.00000
36 0.1888 -0.00000
37 0.2768 -0.00000
38 0.2820 -0.00000
39 0.3380 -0.00000
40 0.3839 -0.00000
41 0.4222 -0.00000
42 0.4418 -0.00000
43 0.4850 -0.00000
44 0.5193 -0.00000
45 0.5366 -0.00000
46 0.5659 -0.00000
47 0.5872 -0.00000
48 0.6152 -0.00000
49 0.6562 -0.00000
50 0.6806 -0.00000
51 0.6915 -0.00000
52 0.7237 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.689 27.477 0.001 0.002 0.001 0.002 0.003 0.002
27.477 38.350 0.002 0.002 0.002 0.003 0.004 0.003
0.001 0.002 4.367 0.003 0.000 8.148 0.005 0.000
0.002 0.002 0.003 4.370 0.000 0.005 8.152 0.000
0.001 0.002 0.000 0.000 4.366 0.000 0.000 8.145
0.002 0.003 8.148 0.005 0.000 15.211 0.009 0.000
0.003 0.004 0.005 8.152 0.000 0.009 15.218 0.000
0.002 0.003 0.000 0.000 8.145 0.000 0.000 15.205
pseudopotential strength for first ion, spin component: 2
19.619 27.380 -0.012 -0.019 -0.002 -0.022 -0.035 -0.003
27.380 38.216 -0.016 -0.026 -0.002 -0.031 -0.049 -0.005
-0.012 -0.016 4.339 -0.005 -0.002 8.096 -0.009 -0.003
-0.019 -0.026 -0.005 4.334 -0.001 -0.009 8.086 -0.002
-0.002 -0.002 -0.002 -0.001 4.342 -0.003 -0.002 8.101
-0.022 -0.031 8.096 -0.009 -0.003 15.114 -0.017 -0.005
-0.035 -0.049 -0.009 8.086 -0.002 -0.017 15.096 -0.004
-0.003 -0.005 -0.003 -0.002 8.101 -0.005 -0.004 15.124
total augmentation occupancy for first ion, spin component: 1
10.301 -5.381 -1.730 -2.503 -0.206 0.630 0.900 0.070
-5.381 3.132 1.169 1.684 0.128 -0.376 -0.532 -0.036
-1.730 1.169 5.018 -1.077 -0.403 -1.595 0.437 0.174
-2.503 1.684 -1.077 3.423 -0.357 0.438 -0.960 0.137
-0.206 0.128 -0.403 -0.357 5.537 0.173 0.137 -1.798
0.630 -0.376 -1.595 0.438 0.173 0.538 -0.159 -0.067
0.900 -0.532 0.437 -0.960 0.137 -0.159 0.305 -0.050
0.070 -0.036 0.174 0.137 -1.798 -0.067 -0.050 0.610
total augmentation occupancy for first ion, spin component: 2
0.600 -0.397 -0.010 -0.031 -0.007 -0.014 -0.017 -0.001
-0.397 0.360 0.163 0.270 0.039 -0.008 -0.016 -0.003
-0.010 0.163 0.281 0.263 0.035 -0.055 -0.010 0.001
-0.031 0.270 0.263 0.526 0.053 -0.010 -0.060 -0.001
-0.007 0.039 0.035 0.053 0.124 0.000 -0.001 -0.049
-0.014 -0.008 -0.055 -0.010 0.000 0.017 -0.004 -0.002
-0.017 -0.016 -0.010 -0.060 -0.001 -0.004 0.011 -0.001
-0.001 -0.003 0.001 -0.001 -0.049 -0.002 -0.001 0.019
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1590.85142 1400.77536 254.33035 168.54666 -392.87448 -288.80126
Hartree 2093.66096 1945.34341 1116.73662 89.61973 -321.18833 -236.00398
E(xc) -214.37867 -214.26855 -215.10194 0.36392 0.02709 0.10518
Local -4239.16377 -3902.12920 -1956.59803 -247.97323 712.18965 522.30527
n-local -86.47639 -90.22783 -95.81828 0.99745 -1.51295 -3.56676
augment 13.42267 14.23105 16.06102 -0.35377 0.18855 0.93812
Kinetic 838.15347 842.44406 876.00858 -11.12727 3.17403 4.82112
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9861690 -2.8875584 -3.4375296 0.0734849 0.0035635 -0.2023085
in kB -0.3986977 -0.3855317 -0.4589610 0.0098113 0.0004758 -0.0270112
external PRESSURE = -0.4143968 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.362E+02 -.622E+02 -.120E+03 0.360E+02 0.627E+02 0.121E+03 0.141E+00 -.541E+00 -.857E+00 -.582E-03 -.320E-03 -.121E-02
0.499E+02 0.115E+03 0.107E+02 -.499E+02 -.118E+03 -.932E+01 -.981E-01 0.281E+01 -.140E+01 0.214E-04 0.358E-04 -.692E-04
-.300E+02 -.795E+02 -.282E+02 0.306E+02 0.811E+02 0.284E+02 -.527E+00 -.143E+01 -.189E+00 0.361E-04 0.669E-04 -.100E-03
0.153E+03 0.115E+03 -.815E+02 -.159E+03 -.117E+03 0.835E+02 0.606E+01 0.226E+01 -.197E+01 -.395E-03 -.997E-04 -.752E-03
-.175E+03 -.106E+03 0.448E+02 0.180E+03 0.111E+03 -.463E+02 -.493E+01 -.462E+01 0.146E+01 -.543E-03 -.438E-03 -.103E-02
0.132E+03 -.161E+03 -.210E+02 -.136E+03 0.166E+03 0.227E+02 0.424E+01 -.516E+01 -.170E+01 -.706E-03 -.223E-03 -.823E-03
0.345E+02 0.246E+02 0.392E+02 -.379E+02 -.266E+02 -.435E+02 0.338E+01 0.206E+01 0.424E+01 0.190E-04 0.170E-04 0.227E-05
0.496E+01 -.520E+02 0.263E+02 -.553E+01 0.564E+02 -.291E+02 0.564E+00 -.456E+01 0.284E+01 0.126E-04 0.321E-04 -.213E-04
-.304E+02 -.909E+01 -.465E+02 0.336E+02 0.941E+01 0.511E+02 -.319E+01 -.308E+00 -.458E+01 0.285E-04 0.171E-04 -.345E-05
0.115E+02 0.744E+02 -.335E+02 -.110E+02 -.796E+02 0.355E+02 -.466E+00 0.525E+01 -.207E+01 -.581E-04 -.103E-03 -.136E-03
0.416E+02 -.179E+02 -.632E+02 -.435E+02 0.212E+02 0.672E+02 0.189E+01 -.325E+01 -.406E+01 -.138E-03 -.340E-04 -.162E-03
0.637E+02 0.237E+02 0.378E+02 -.673E+02 -.237E+02 -.420E+02 0.368E+01 0.935E-01 0.420E+01 -.999E-04 0.124E-04 -.246E-03
-.800E+02 0.168E+02 0.673E+01 0.851E+02 -.192E+02 -.684E+01 -.509E+01 0.248E+01 0.103E+00 -.330E-04 -.573E-04 -.261E-03
-.163E+02 -.404E+02 0.652E+02 0.154E+02 0.429E+02 -.702E+02 0.896E+00 -.245E+01 0.496E+01 -.128E-03 -.104E-03 -.291E-03
-.294E+02 -.590E+02 -.410E+02 0.294E+02 0.629E+02 0.449E+02 -.634E-01 -.389E+01 -.397E+01 -.487E-04 0.158E-04 -.183E-03
0.790E+02 -.265E+01 0.301E+01 -.843E+02 0.971E+00 -.327E+01 0.534E+01 0.167E+01 0.278E+00 -.163E-03 -.580E-04 -.193E-03
0.700E+01 -.452E+02 -.634E+02 -.595E+01 0.469E+02 0.686E+02 -.107E+01 -.172E+01 -.520E+01 -.185E-03 0.318E-04 -.141E-03
0.964E+01 -.700E+02 0.389E+02 -.899E+01 0.744E+02 -.424E+02 -.636E+00 -.438E+01 0.348E+01 -.151E-03 -.969E-05 -.202E-03
-.921E+02 0.191E+03 -.404E+02 0.119E+03 -.212E+03 0.335E+02 -.271E+02 0.211E+02 0.696E+01 -.306E-03 -.816E-03 -.142E-02
-.138E+03 0.125E+03 0.634E+02 0.140E+03 -.158E+03 -.730E+02 -.242E+01 0.329E+02 0.964E+01 -.173E-02 -.522E-03 -.364E-02
0.622E+02 -.327E+02 0.161E+03 -.602E+02 0.188E+02 -.190E+03 -.194E+01 0.138E+02 0.292E+02 -.185E-02 -.131E-02 -.219E-02
-----------------------------------------------------------------------------------------------
0.213E+02 -.521E+02 -.414E+02 0.426E-13 0.000E+00 0.284E-13 -.213E+02 0.521E+02 0.414E+02 -.700E-02 -.387E-02 -.131E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.37518 9.68443 10.72409 -0.030822 -0.032296 0.055767
23.59017 9.90041 9.28246 -0.052741 -0.106105 -0.066051
24.15898 11.01827 9.64819 0.103707 0.183676 0.038481
4.63815 7.72932 11.47921 0.010970 -0.067396 -0.006656
8.76735 10.48809 9.67175 -0.024968 -0.019899 -0.004626
4.38266 11.53050 10.21491 -0.078025 0.077350 0.012833
22.95550 9.52946 8.48176 -0.019812 -0.010104 0.002500
24.04721 11.95353 9.07107 -0.002594 -0.083081 0.042232
24.78619 11.08694 10.54550 -0.028776 0.014026 -0.017253
4.72860 6.71001 11.88305 -0.010814 0.024619 -0.003421
4.26811 8.38992 12.28343 -0.017633 -0.015146 -0.046528
3.91036 7.71683 10.64970 0.017109 0.054184 0.044344
9.75639 10.00635 9.65232 -0.024756 0.011122 -0.005858
8.58715 10.97186 8.69743 -0.013272 0.000461 0.033788
8.76666 11.25698 10.46403 0.005759 -0.001575 -0.041815
3.33319 11.19685 10.16302 0.033176 -0.006282 0.014284
4.60203 11.86094 11.24477 -0.021290 0.006168 -0.021982
4.51053 12.38665 9.53399 0.010566 -0.010065 0.008272
5.92926 8.12334 11.01496 -0.027794 -0.050819 0.038790
7.78957 9.47425 9.91308 0.124346 0.038108 -0.018487
5.24220 10.47115 9.80226 0.047663 -0.006946 -0.058613
-----------------------------------------------------------------------------------
total drift: -0.003359 -0.007340 0.009831
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.3070258062 eV
energy without entropy= -112.3128237115 energy(sigma->0) = -112.30895844
d Force = 0.1307145E-02[ 0.129E-02, 0.133E-02] d Energy = 0.1400098E-02-0.930E-04
d Force = 0.4295291E+00[ 0.478E+00, 0.381E+00] d Ewald = 0.4295239E+00 0.522E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 86( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.1388036E-01 (-0.7423576E+00)
number of electron 53.9999958 magnetization 1.9999995
augmentation part 2.4523349 magnetization 0.0641016
free energy = -0.112293137519E+03 energy without entropy= -0.112298935424E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 86( 2) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.1442350E-01 (-0.1718161E-01)
number of electron 53.9999958 magnetization 1.9999994
augmentation part 2.4509630 magnetization 0.0644391
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8433
0.8433
free energy = -0.112307561015E+03 energy without entropy= -0.112313358920E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 86( 3) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.5835458E-03 (-0.3379068E-03)
number of electron 53.9999958 magnetization 1.9999994
augmentation part 2.4509746 magnetization 0.0643835
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2218
0.9095 1.5340
free energy = -0.112308144561E+03 energy without entropy= -0.112313942466E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 86( 4) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1100975E-03 (-0.1532622E-03)
number of electron 53.9999958 magnetization 1.9999994
augmentation part 2.4519140 magnetization 0.0642029
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3147
2.3525 0.9359 0.6558
free energy = -0.112308254658E+03 energy without entropy= -0.112314052564E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 86( 5) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.3343525E-03 (-0.4827828E-04)
number of electron 53.9999958 magnetization 1.9999994
augmentation part 2.4517910 magnetization 0.0641925
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1654
2.4016 0.8170 0.8170 0.6262
free energy = -0.112308589011E+03 energy without entropy= -0.112314386916E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 86( 6) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.2995487E-04 (-0.5807281E-05)
number of electron 53.9999958 magnetization 1.9999994
augmentation part 2.4515012 magnetization 0.0642128
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2133
2.4563 1.1476 1.1476 0.7007 0.6145
free energy = -0.112308618966E+03 energy without entropy= -0.112314416871E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 86( 7) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.4343862E-04 (-0.1685872E-05)
number of electron 53.9999958 magnetization 1.9999993
augmentation part 2.4514492 magnetization 0.0642189
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2173
2.4548 1.3203 1.3203 0.8012 0.8012 0.6063
free energy = -0.112308662404E+03 energy without entropy= -0.112314460310E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 86( 8) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.4237912E-04 (-0.7173009E-06)
number of electron 53.9999958 magnetization 1.9999993
augmentation part 2.4514214 magnetization 0.0642191
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2343
2.5117 1.8098 1.0261 1.0261 0.9831 0.6875 0.5959
free energy = -0.112308704783E+03 energy without entropy= -0.112314502689E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 86( 9) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.2597440E-04 (-0.2116136E-06)
number of electron 53.9999958 magnetization 1.9999993
augmentation part 2.4514359 magnetization 0.0642159
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2100
2.5186 2.0373 1.1089 1.1089 0.8021 0.8021 0.6087 0.6930
free energy = -0.112308730758E+03 energy without entropy= -0.112314528663E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 86( 10) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1952152E-04 (-0.6831488E-07)
number of electron 53.9999958 magnetization 1.9999993
augmentation part 2.4514568 magnetization 0.0642128
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2368
2.5453 2.2046 1.2624 1.2624 0.9410 0.9410 0.7165 0.6078 0.6502
free energy = -0.112308750279E+03 energy without entropy= -0.112314548185E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 86( 11) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.2702580E-04 (-0.5395549E-07)
number of electron 53.9999958 magnetization 1.9999993
augmentation part 2.4514695 magnetization 0.0642100
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2430
2.5734 2.2747 1.4537 1.4537 0.9551 0.9551 0.8052 0.7151 0.6113 0.6324
free energy = -0.112308777305E+03 energy without entropy= -0.112314575210E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 86( 12) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1515634E-04 (-0.2471253E-07)
number of electron 53.9999958 magnetization 1.9999992
augmentation part 2.4514706 magnetization 0.0642096
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3004
2.5583 2.4313 1.6978 1.6978 1.0907 1.0907 0.9129 0.9129 0.6836 0.6145
0.6145
free energy = -0.112308792461E+03 energy without entropy= -0.112314590367E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 86( 13) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.2591805E-04 (-0.6749157E-07)
number of electron 53.9999958 magnetization 1.9999992
augmentation part 2.4514618 magnetization 0.0642087
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3911
3.9185 2.5619 1.9413 1.3389 1.3389 0.9830 0.9830 0.9334 0.7878 0.6751
0.6047 0.6266
free energy = -0.112308818379E+03 energy without entropy= -0.112314616285E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 86( 14) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.6664035E-05 (-0.1987230E-07)
number of electron 53.9999958 magnetization 1.9999992
augmentation part 2.4514618 magnetization 0.0642087
free energy = -0.112308825044E+03 energy without entropy= -0.112314622949E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.0233 2 -59.0205 3 -58.9025 4 -59.6464 5 -59.6477
6 -59.7547 7 -42.8058 8 -42.3475 9 -42.3240 10 -41.8808
11 -41.9577 12 -41.8598 13 -41.8782 14 -41.8562 15 -41.9640
16 -41.9896 17 -42.0566 18 -41.9689 19 -80.4662 20 -80.4972
21 -80.5921
E-fermi : -4.3934 XC(G=0): -0.2890 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.6342 1.00000
2 -25.0573 1.00000
3 -24.9697 1.00000
4 -18.9845 1.00000
5 -17.3403 1.00000
6 -16.8164 1.00000
7 -16.5603 1.00000
8 -14.1315 1.00000
9 -13.2305 1.00000
10 -12.0086 1.00000
11 -11.7264 1.00000
12 -11.2879 1.00000
13 -11.1482 1.00000
14 -10.9096 1.00000
15 -10.8337 1.00000
16 -10.6842 1.00000
17 -10.6533 1.00000
18 -10.4494 1.00000
19 -10.3741 1.00000
20 -8.3823 1.00000
21 -7.6621 1.00000
22 -7.4212 1.00000
23 -7.2088 1.00000
24 -7.0473 1.00000
25 -6.9497 1.00000
26 -6.4256 1.00000
27 -5.4613 1.00000
28 -4.5618 1.00000
29 -1.0905 -0.00000
30 -0.5597 -0.00000
31 -0.3663 -0.00000
32 -0.3132 -0.00000
33 -0.0970 -0.00000
34 0.0089 -0.00000
35 0.0815 -0.00000
36 0.1616 -0.00000
37 0.2040 -0.00000
38 0.2270 -0.00000
39 0.2828 -0.00000
40 0.3179 -0.00000
41 0.3564 -0.00000
42 0.3818 -0.00000
43 0.4031 -0.00000
44 0.4693 -0.00000
45 0.4915 -0.00000
46 0.5090 -0.00000
47 0.5494 -0.00000
48 0.5650 -0.00000
49 0.6047 -0.00000
50 0.6203 -0.00000
51 0.6691 -0.00000
52 0.6772 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5213 1.00000
2 -24.9443 1.00000
3 -24.8634 1.00000
4 -18.5875 1.00000
5 -17.3048 1.00000
6 -16.7867 1.00000
7 -16.5333 1.00000
8 -13.6560 1.00000
9 -13.1104 1.00000
10 -11.9375 1.00000
11 -11.6548 1.00000
12 -11.0433 1.00000
13 -10.9714 1.00000
14 -10.8826 1.00000
15 -10.7968 1.00000
16 -10.6620 1.00000
17 -10.6310 1.00000
18 -10.3484 1.00000
19 -10.1277 1.00000
20 -8.0788 1.00000
21 -7.5904 1.00000
22 -7.2746 1.00000
23 -7.1312 1.00000
24 -6.8448 1.00000
25 -6.8360 1.00000
26 -6.3699 1.00000
27 -2.9470 -0.00000
28 -2.8661 -0.00000
29 -0.8057 -0.00000
30 -0.4772 -0.00000
31 -0.2525 -0.00000
32 -0.1960 -0.00000
33 -0.0539 -0.00000
34 0.1091 -0.00000
35 0.1714 -0.00000
36 0.1861 -0.00000
37 0.2802 -0.00000
38 0.2833 -0.00000
39 0.3371 -0.00000
40 0.3738 -0.00000
41 0.4168 -0.00000
42 0.4416 -0.00000
43 0.4765 -0.00000
44 0.5177 -0.00000
45 0.5334 -0.00000
46 0.5645 -0.00000
47 0.5888 -0.00000
48 0.6151 -0.00000
49 0.6428 -0.00000
50 0.6750 -0.00000
51 0.6906 -0.00000
52 0.7142 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.688 27.476 0.001 0.002 0.001 0.002 0.003 0.002
27.476 38.350 0.002 0.002 0.002 0.002 0.004 0.003
0.001 0.002 4.367 0.003 0.000 8.148 0.005 0.000
0.002 0.002 0.003 4.369 0.000 0.005 8.152 0.000
0.001 0.002 0.000 0.000 4.366 0.000 0.000 8.145
0.002 0.002 8.148 0.005 0.000 15.211 0.009 0.000
0.003 0.004 0.005 8.152 0.000 0.009 15.218 0.000
0.002 0.003 0.000 0.000 8.145 0.000 0.000 15.205
pseudopotential strength for first ion, spin component: 2
19.619 27.380 -0.012 -0.019 -0.002 -0.022 -0.036 -0.003
27.380 38.216 -0.016 -0.027 -0.002 -0.031 -0.050 -0.004
-0.012 -0.016 4.339 -0.005 -0.002 8.096 -0.009 -0.003
-0.019 -0.027 -0.005 4.333 -0.001 -0.009 8.085 -0.002
-0.002 -0.002 -0.002 -0.001 4.342 -0.003 -0.002 8.101
-0.022 -0.031 8.096 -0.009 -0.003 15.114 -0.017 -0.005
-0.036 -0.050 -0.009 8.085 -0.002 -0.017 15.095 -0.004
-0.003 -0.004 -0.003 -0.002 8.101 -0.005 -0.004 15.123
total augmentation occupancy for first ion, spin component: 1
10.306 -5.385 -1.727 -2.501 -0.217 0.629 0.899 0.075
-5.385 3.134 1.167 1.683 0.133 -0.376 -0.531 -0.039
-1.727 1.167 5.046 -1.077 -0.392 -1.606 0.438 0.170
-2.501 1.683 -1.077 3.401 -0.327 0.438 -0.951 0.125
-0.217 0.133 -0.392 -0.327 5.535 0.170 0.125 -1.798
0.629 -0.376 -1.606 0.438 0.170 0.543 -0.159 -0.066
0.899 -0.531 0.438 -0.951 0.125 -0.159 0.302 -0.045
0.075 -0.039 0.170 0.125 -1.798 -0.066 -0.045 0.610
total augmentation occupancy for first ion, spin component: 2
0.600 -0.398 -0.010 -0.031 -0.008 -0.014 -0.018 -0.001
-0.398 0.362 0.162 0.271 0.037 -0.008 -0.015 -0.003
-0.010 0.162 0.278 0.261 0.032 -0.055 -0.009 0.001
-0.031 0.271 0.261 0.527 0.050 -0.010 -0.060 -0.000
-0.008 0.037 0.032 0.050 0.123 0.000 -0.001 -0.049
-0.014 -0.008 -0.055 -0.010 0.000 0.017 -0.004 -0.002
-0.018 -0.015 -0.009 -0.060 -0.001 -0.004 0.011 -0.001
-0.001 -0.003 0.001 -0.000 -0.049 -0.002 -0.001 0.019
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1591.91168 1402.50203 250.39257 170.04405 -396.87545 -287.87405
Hartree 2094.62843 1946.39319 1113.56349 90.87863 -323.14733 -235.05630
E(xc) -214.38878 -214.27934 -215.11222 0.36201 0.01875 0.10001
Local -4241.17863 -3904.84806 -1949.48092 -250.77059 717.68996 520.30849
n-local -86.54950 -90.26157 -95.88672 1.00417 -1.55820 -3.55752
augment 13.43311 14.24120 16.07819 -0.35030 0.21609 0.94890
Kinetic 838.15293 842.48120 876.12799 -11.04959 3.57503 5.03748
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0465961 -2.8272019 -3.3734755 0.1183773 -0.0811525 -0.0929913
in kB -0.4067656 -0.3774732 -0.4504088 0.0158051 -0.0108351 -0.0124157
external PRESSURE = -0.4115492 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.359E+02 -.621E+02 -.120E+03 0.356E+02 0.626E+02 0.121E+03 0.292E+00 -.545E+00 -.904E+00 -.341E-04 -.594E-04 -.299E-03
0.497E+02 0.116E+03 0.105E+02 -.497E+02 -.119E+03 -.917E+01 -.115E+00 0.282E+01 -.141E+01 0.252E-04 0.141E-04 0.202E-04
-.297E+02 -.795E+02 -.279E+02 0.303E+02 0.811E+02 0.281E+02 -.513E+00 -.146E+01 -.172E+00 0.312E-04 0.134E-04 0.188E-04
0.153E+03 0.115E+03 -.812E+02 -.159E+03 -.117E+03 0.832E+02 0.606E+01 0.230E+01 -.197E+01 -.144E-03 -.134E-03 -.246E-03
-.174E+03 -.107E+03 0.472E+02 0.179E+03 0.111E+03 -.488E+02 -.487E+01 -.466E+01 0.158E+01 -.288E-03 -.200E-03 -.260E-03
0.133E+03 -.160E+03 -.201E+02 -.137E+03 0.165E+03 0.218E+02 0.430E+01 -.514E+01 -.168E+01 -.940E-04 0.155E-04 -.220E-03
0.344E+02 0.245E+02 0.392E+02 -.378E+02 -.266E+02 -.434E+02 0.337E+01 0.205E+01 0.423E+01 0.323E-05 0.307E-05 0.272E-05
0.496E+01 -.521E+02 0.263E+02 -.553E+01 0.566E+02 -.291E+02 0.562E+00 -.458E+01 0.285E+01 0.850E-05 0.533E-05 0.151E-05
-.305E+02 -.904E+01 -.466E+02 0.337E+02 0.936E+01 0.512E+02 -.320E+01 -.297E+00 -.460E+01 0.664E-05 0.444E-05 -.912E-05
0.112E+02 0.747E+02 -.329E+02 -.107E+02 -.799E+02 0.349E+02 -.495E+00 0.527E+01 -.203E+01 -.401E-04 -.355E-04 -.550E-04
0.416E+02 -.175E+02 -.632E+02 -.435E+02 0.206E+02 0.672E+02 0.189E+01 -.320E+01 -.407E+01 -.476E-04 -.612E-05 -.317E-04
0.637E+02 0.236E+02 0.378E+02 -.674E+02 -.236E+02 -.420E+02 0.370E+01 0.974E-01 0.419E+01 -.374E-04 -.289E-04 -.782E-04
-.800E+02 0.165E+02 0.764E+01 0.851E+02 -.189E+02 -.780E+01 -.510E+01 0.245E+01 0.164E+00 -.457E-04 -.306E-04 -.728E-04
-.155E+02 -.397E+02 0.658E+02 0.145E+02 0.421E+02 -.707E+02 0.981E+00 -.238E+01 0.497E+01 -.430E-04 -.245E-04 -.625E-04
-.297E+02 -.594E+02 -.404E+02 0.298E+02 0.633E+02 0.443E+02 -.107E+00 -.392E+01 -.395E+01 -.536E-04 -.197E-04 -.682E-04
0.790E+02 -.211E+01 0.320E+01 -.843E+02 0.360E+00 -.348E+01 0.535E+01 0.172E+01 0.284E+00 -.522E-04 -.251E-05 -.542E-04
0.739E+01 -.453E+02 -.633E+02 -.636E+01 0.471E+02 0.685E+02 -.104E+01 -.174E+01 -.521E+01 -.328E-04 -.147E-05 -.393E-04
0.100E+02 -.699E+02 0.392E+02 -.939E+01 0.742E+02 -.426E+02 -.606E+00 -.437E+01 0.350E+01 -.307E-04 0.749E-06 -.642E-04
-.904E+02 0.190E+03 -.389E+02 0.117E+03 -.211E+03 0.318E+02 -.270E+02 0.209E+02 0.720E+01 -.205E-03 0.107E-03 -.600E-03
-.139E+03 0.126E+03 0.570E+02 0.142E+03 -.159E+03 -.656E+02 -.283E+01 0.331E+02 0.853E+01 0.216E-03 -.251E-03 0.649E-03
0.597E+02 -.345E+02 0.160E+03 -.573E+02 0.211E+02 -.190E+03 -.240E+01 0.135E+02 0.292E+02 0.401E-03 0.208E-03 -.214E-03
-----------------------------------------------------------------------------------------------
0.217E+02 -.519E+02 -.407E+02 -.568E-13 0.114E-12 -.284E-13 -.217E+02 0.519E+02 0.407E+02 -.457E-03 -.424E-03 -.168E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.37617 9.68649 10.73489 0.018394 -0.015754 0.056391
23.59157 9.89925 9.28454 -0.073048 -0.082085 -0.103212
24.15840 11.01933 9.64849 0.086928 0.106787 0.038977
4.63470 7.72577 11.47752 -0.008891 -0.059881 0.036908
8.76826 10.48927 9.67043 -0.027413 -0.031124 -0.011711
4.38366 11.53399 10.21328 -0.019524 0.059295 0.010146
22.95625 9.52868 8.48262 0.000738 -0.003984 0.030257
24.04741 11.95374 9.07317 -0.014204 -0.047472 0.011939
24.78488 11.08610 10.54469 0.000399 0.026064 0.022852
4.73040 6.70357 11.87239 -0.013719 0.021942 0.013715
4.26222 8.37944 12.28821 0.000407 -0.039635 -0.077813
3.90488 7.71335 10.65052 0.008418 0.069275 0.024559
9.75966 10.01313 9.63933 -0.025701 0.001764 0.001701
8.57095 10.95995 8.69278 -0.017846 0.012268 0.047913
8.77658 11.26484 10.45544 0.004356 0.017122 -0.042590
3.33869 11.19186 10.16019 -0.011753 -0.029637 0.006311
4.59683 11.86808 11.24255 -0.012775 0.019529 -0.006887
4.50560 12.38855 9.52978 0.019125 -0.005363 0.006688
5.92231 8.12698 11.01407 -0.003934 -0.073858 0.034815
7.80079 9.47286 9.93912 0.068547 0.028877 -0.011496
5.25520 10.48085 9.80699 0.021497 0.025870 -0.089460
-----------------------------------------------------------------------------------
total drift: -0.010319 -0.013579 0.002856
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.3088250435 eV
energy without entropy= -112.3146229489 energy(sigma->0) = -112.31075768
d Force = 0.1787044E-02[ 0.100E-02, 0.257E-02] d Energy = 0.1799237E-02-0.122E-04
d Force = 0.1150880E+01[ 0.135E+01, 0.956E+00] d Ewald = 0.1150889E+01-0.861E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 87( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.6625698E-01 (-0.2968467E+01)
number of electron 54.0000032 magnetization 1.9999992
augmentation part 2.4540862 magnetization 0.0637988
free energy = -0.112242561403E+03 energy without entropy= -0.112248359309E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 87( 2) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.6188018E-01 (-0.7129480E-01)
number of electron 54.0000032 magnetization 1.9999992
augmentation part 2.4542713 magnetization 0.0643120
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8330
0.8330
free energy = -0.112304441580E+03 energy without entropy= -0.112310239485E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 87( 3) ---------------------------------------
eigenvalue-minimisations : 280
total energy-change (2. order) :-0.1207039E-02 (-0.1428915E-02)
number of electron 54.0000032 magnetization 1.9999992
augmentation part 2.4525050 magnetization 0.0643890
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2118
0.9262 1.4974
free energy = -0.112305648619E+03 energy without entropy= -0.112311446524E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 87( 4) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.2531534E-04 (-0.6415515E-03)
number of electron 54.0000032 magnetization 1.9999992
augmentation part 2.4528022 magnetization 0.0641462
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3137
2.3260 0.9447 0.6704
free energy = -0.112305623303E+03 energy without entropy= -0.112311421209E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 87( 5) ---------------------------------------
eigenvalue-minimisations : 280
total energy-change (2. order) :-0.1223594E-02 (-0.1884408E-03)
number of electron 54.0000032 magnetization 1.9999992
augmentation part 2.4529134 magnetization 0.0640586
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1608
2.3863 0.8049 0.8049 0.6472
free energy = -0.112306846898E+03 energy without entropy= -0.112312644803E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 87( 6) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.6558738E-04 (-0.3476510E-04)
number of electron 54.0000032 magnetization 1.9999992
augmentation part 2.4527112 magnetization 0.0640736
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2024
2.4584 1.1211 1.1211 0.7028 0.6086
free energy = -0.112306912485E+03 energy without entropy= -0.112312710391E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 87( 7) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.1243630E-03 (-0.9101600E-05)
number of electron 54.0000032 magnetization 1.9999992
augmentation part 2.4526394 magnetization 0.0640637
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1976
2.4481 1.2625 1.2625 0.8030 0.8030 0.6067
free energy = -0.112307036848E+03 energy without entropy= -0.112312834754E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 87( 8) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1125504E-03 (-0.2012853E-05)
number of electron 54.0000032 magnetization 1.9999992
augmentation part 2.4526972 magnetization 0.0640525
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2236
2.5060 1.8236 0.9832 0.9832 1.0007 0.6833 0.5850
free energy = -0.112307149399E+03 energy without entropy= -0.112312947304E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 87( 9) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.6687314E-04 (-0.9135648E-06)
number of electron 54.0000032 magnetization 1.9999992
augmentation part 2.4527147 magnetization 0.0640540
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2046
2.5355 2.0145 1.0451 1.0451 0.8527 0.8527 0.6080 0.6829
free energy = -0.112307216272E+03 energy without entropy= -0.112313014177E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 87( 10) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.4903291E-04 (-0.2109073E-06)
number of electron 54.0000032 magnetization 1.9999992
augmentation part 2.4527232 magnetization 0.0640519
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1919
2.5461 2.0955 1.1363 1.1363 0.9211 0.9211 0.7082 0.6109 0.6514
free energy = -0.112307265305E+03 energy without entropy= -0.112313063210E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 87( 11) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.6086144E-04 (-0.1434006E-06)
number of electron 54.0000032 magnetization 1.9999992
augmentation part 2.4527258 magnetization 0.0640494
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2706
2.5071 2.5071 1.4510 1.4510 0.9951 0.9951 0.8754 0.6925 0.6159 0.6159
free energy = -0.112307326166E+03 energy without entropy= -0.112313124071E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 87( 12) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.6511104E-04 (-0.1791008E-06)
number of electron 54.0000032 magnetization 1.9999992
augmentation part 2.4527251 magnetization 0.0640464
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3110
3.0502 2.5627 1.7950 1.1892 1.0187 1.0187 0.9349 0.9349 0.6840 0.6164
0.6164
free energy = -0.112307391277E+03 energy without entropy= -0.112313189182E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 87( 13) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.3982009E-04 (-0.1119141E-06)
number of electron 54.0000032 magnetization 1.9999992
augmentation part 2.4527265 magnetization 0.0640451
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4183
4.0999 2.5237 2.0424 1.3791 1.3791 1.0262 1.0262 0.8571 0.7669 0.6859
0.6064 0.6271
free energy = -0.112307431097E+03 energy without entropy= -0.112313229003E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 87( 14) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.2599982E-04 (-0.8878127E-07)
number of electron 54.0000032 magnetization 1.9999992
augmentation part 2.4527276 magnetization 0.0640435
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4689
4.9355 2.4865 2.2577 1.4841 1.4841 1.0256 1.0256 0.8769 0.8769 0.7479
0.6662 0.6140 0.6140
free energy = -0.112307457097E+03 energy without entropy= -0.112313255002E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 87( 15) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.8723356E-05 (-0.2916044E-07)
number of electron 54.0000032 magnetization 1.9999992
augmentation part 2.4527276 magnetization 0.0640435
free energy = -0.112307465820E+03 energy without entropy= -0.112313263726E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.0229 2 -59.0269 3 -58.8954 4 -59.6513 5 -59.6418
6 -59.7591 7 -42.7818 8 -42.3809 9 -42.3398 10 -41.8714
11 -41.9293 12 -41.8684 13 -41.8711 14 -41.8376 15 -41.9578
16 -42.0242 17 -42.0688 18 -41.9856 19 -80.4699 20 -80.4826
21 -80.5933
E-fermi : -4.3675 XC(G=0): -0.2909 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.6240 1.00000
2 -25.0441 1.00000
3 -24.9625 1.00000
4 -18.9845 1.00000
5 -17.3487 1.00000
6 -16.8334 1.00000
7 -16.5549 1.00000
8 -14.1346 1.00000
9 -13.2269 1.00000
10 -12.0145 1.00000
11 -11.7182 1.00000
12 -11.3032 1.00000
13 -11.1456 1.00000
14 -10.9095 1.00000
15 -10.8326 1.00000
16 -10.6814 1.00000
17 -10.6515 1.00000
18 -10.4352 1.00000
19 -10.3701 1.00000
20 -8.3807 1.00000
21 -7.6550 1.00000
22 -7.4144 1.00000
23 -7.2203 1.00000
24 -7.0445 1.00000
25 -6.9351 1.00000
26 -6.4230 1.00000
27 -5.4826 1.00000
28 -4.5359 1.00000
29 -1.0974 -0.00000
30 -0.5635 -0.00000
31 -0.3638 -0.00000
32 -0.3119 -0.00000
33 -0.0996 -0.00000
34 0.0121 -0.00000
35 0.0823 -0.00000
36 0.1595 -0.00000
37 0.2013 -0.00000
38 0.2250 -0.00000
39 0.2832 -0.00000
40 0.3143 -0.00000
41 0.3550 -0.00000
42 0.3796 -0.00000
43 0.4020 -0.00000
44 0.4695 -0.00000
45 0.4912 -0.00000
46 0.5089 -0.00000
47 0.5453 -0.00000
48 0.5620 -0.00000
49 0.5973 -0.00000
50 0.6197 -0.00000
51 0.6681 -0.00000
52 0.6739 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5109 1.00000
2 -24.9301 1.00000
3 -24.8563 1.00000
4 -18.5897 1.00000
5 -17.3125 1.00000
6 -16.8037 1.00000
7 -16.5275 1.00000
8 -13.6579 1.00000
9 -13.1087 1.00000
10 -11.9439 1.00000
11 -11.6464 1.00000
12 -11.0425 1.00000
13 -10.9857 1.00000
14 -10.8828 1.00000
15 -10.7939 1.00000
16 -10.6603 1.00000
17 -10.6299 1.00000
18 -10.3451 1.00000
19 -10.1167 1.00000
20 -8.0723 1.00000
21 -7.5833 1.00000
22 -7.2686 1.00000
23 -7.1404 1.00000
24 -6.8412 1.00000
25 -6.8232 1.00000
26 -6.3660 1.00000
27 -2.9591 -0.00000
28 -2.8437 -0.00000
29 -0.8109 -0.00000
30 -0.4806 -0.00000
31 -0.2516 -0.00000
32 -0.1968 -0.00000
33 -0.0564 -0.00000
34 0.1101 -0.00000
35 0.1689 -0.00000
36 0.1859 -0.00000
37 0.2806 -0.00000
38 0.2841 -0.00000
39 0.3354 -0.00000
40 0.3706 -0.00000
41 0.4168 -0.00000
42 0.4417 -0.00000
43 0.4732 -0.00000
44 0.5162 -0.00000
45 0.5322 -0.00000
46 0.5627 -0.00000
47 0.5870 -0.00000
48 0.6163 -0.00000
49 0.6386 -0.00000
50 0.6739 -0.00000
51 0.6887 -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
19.688 27.475 0.001 0.001 0.001 0.001 0.002 0.003
27.475 38.348 0.001 0.002 0.002 0.002 0.003 0.004
0.001 0.001 4.367 0.002 -0.000 8.147 0.005 -0.000
0.001 0.002 0.002 4.369 0.000 0.005 8.151 0.000
0.001 0.002 -0.000 0.000 4.365 -0.000 0.000 8.144
0.001 0.002 8.147 0.005 -0.000 15.210 0.008 -0.000
0.002 0.003 0.005 8.151 0.000 0.008 15.217 0.001
0.003 0.004 -0.000 0.000 8.144 -0.000 0.001 15.203
pseudopotential strength for first ion, spin component: 2
19.618 27.379 -0.012 -0.019 -0.001 -0.022 -0.036 -0.002
27.379 38.215 -0.016 -0.027 -0.001 -0.031 -0.051 -0.003
-0.012 -0.016 4.339 -0.005 -0.002 8.096 -0.010 -0.003
-0.019 -0.027 -0.005 4.333 -0.001 -0.010 8.084 -0.002
-0.001 -0.001 -0.002 -0.001 4.342 -0.003 -0.002 8.100
-0.022 -0.031 8.096 -0.010 -0.003 15.114 -0.017 -0.005
-0.036 -0.051 -0.010 8.084 -0.002 -0.017 15.093 -0.003
-0.002 -0.003 -0.003 -0.002 8.100 -0.005 -0.003 15.122
total augmentation occupancy for first ion, spin component: 1
10.300 -5.384 -1.718 -2.495 -0.243 0.626 0.895 0.086
-5.384 3.134 1.162 1.680 0.144 -0.374 -0.529 -0.045
-1.718 1.162 5.096 -1.074 -0.369 -1.627 0.437 0.161
-2.495 1.680 -1.074 3.353 -0.267 0.438 -0.932 0.102
-0.243 0.144 -0.369 -0.267 5.520 0.161 0.101 -1.793
0.626 -0.374 -1.627 0.438 0.161 0.550 -0.159 -0.063
0.895 -0.529 0.437 -0.932 0.101 -0.159 0.295 -0.036
0.086 -0.045 0.161 0.102 -1.793 -0.063 -0.036 0.608
total augmentation occupancy for first ion, spin component: 2
0.600 -0.400 -0.011 -0.032 -0.009 -0.014 -0.018 -0.000
-0.400 0.365 0.160 0.273 0.035 -0.008 -0.015 -0.003
-0.011 0.160 0.271 0.256 0.028 -0.055 -0.009 0.001
-0.032 0.273 0.256 0.528 0.045 -0.010 -0.059 -0.000
-0.009 0.035 0.028 0.045 0.121 0.001 -0.001 -0.048
-0.014 -0.008 -0.055 -0.010 0.001 0.017 -0.004 -0.002
-0.018 -0.015 -0.009 -0.059 -0.001 -0.004 0.011 -0.001
-0.000 -0.003 0.001 -0.000 -0.048 -0.002 -0.001 0.019
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1593.04184 1404.91200 243.38465 172.78306 -404.60315 -285.20228
Hartree 2095.87135 1947.75724 1107.58139 93.24557 -326.93038 -232.70614
E(xc) -214.38506 -214.27774 -215.10681 0.35811 0.00192 0.09076
Local -4243.57455 -3908.56781 -1936.43208 -255.96925 728.30266 515.09669
n-local -86.66843 -90.29908 -95.98469 1.00937 -1.63822 -3.54140
augment 13.44821 14.25661 16.08613 -0.34192 0.27180 0.96707
Kinetic 838.03912 842.46785 876.17007 -10.89692 4.37538 5.41158
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2833795 -2.8067847 -3.3571885 0.1880133 -0.2199982 0.1162866
in kB -0.4383797 -0.3747472 -0.4482343 0.0251026 -0.0293730 0.0155260
external PRESSURE = -0.4204537 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.353E+02 -.617E+02 -.122E+03 0.348E+02 0.622E+02 0.123E+03 0.598E+00 -.561E+00 -.991E+00 0.809E-04 0.392E-04 -.170E-03
0.493E+02 0.116E+03 0.101E+02 -.492E+02 -.119E+03 -.886E+01 -.147E+00 0.284E+01 -.144E+01 0.474E-06 -.538E-05 -.891E-05
-.290E+02 -.796E+02 -.273E+02 0.295E+02 0.811E+02 0.275E+02 -.488E+00 -.154E+01 -.139E+00 0.385E-04 0.320E-04 0.886E-05
0.153E+03 0.115E+03 -.804E+02 -.159E+03 -.118E+03 0.825E+02 0.606E+01 0.237E+01 -.197E+01 -.225E-03 -.969E-04 -.140E-03
-.172E+03 -.107E+03 0.518E+02 0.177E+03 0.111E+03 -.536E+02 -.472E+01 -.472E+01 0.180E+01 -.235E-03 -.175E-03 -.114E-03
0.134E+03 -.159E+03 -.183E+02 -.138E+03 0.164E+03 0.199E+02 0.444E+01 -.510E+01 -.162E+01 -.487E-04 0.598E-04 -.128E-03
0.344E+02 0.244E+02 0.392E+02 -.377E+02 -.264E+02 -.433E+02 0.335E+01 0.202E+01 0.421E+01 -.241E-05 0.119E-05 -.266E-05
0.494E+01 -.522E+02 0.263E+02 -.554E+01 0.569E+02 -.292E+02 0.558E+00 -.464E+01 0.287E+01 0.859E-05 0.117E-04 -.319E-05
-.306E+02 -.895E+01 -.467E+02 0.339E+02 0.927E+01 0.515E+02 -.323E+01 -.276E+00 -.463E+01 0.162E-04 0.692E-05 -.807E-06
0.107E+02 0.752E+02 -.318E+02 -.101E+02 -.805E+02 0.337E+02 -.551E+00 0.530E+01 -.193E+01 -.502E-04 -.113E-04 -.559E-04
0.417E+02 -.166E+02 -.633E+02 -.435E+02 0.196E+02 0.672E+02 0.190E+01 -.310E+01 -.409E+01 -.355E-04 -.109E-04 -.418E-04
0.639E+02 0.234E+02 0.378E+02 -.676E+02 -.234E+02 -.420E+02 0.373E+01 0.105E+00 0.418E+01 -.317E-04 -.297E-04 -.472E-04
-.799E+02 0.158E+02 0.943E+01 0.850E+02 -.182E+02 -.970E+01 -.512E+01 0.238E+01 0.287E+00 -.120E-03 0.789E-05 -.452E-04
-.137E+02 -.381E+02 0.667E+02 0.125E+02 0.404E+02 -.715E+02 0.114E+01 -.222E+01 0.498E+01 -.238E-04 -.499E-04 0.280E-04
-.304E+02 -.601E+02 -.391E+02 0.306E+02 0.641E+02 0.429E+02 -.197E+00 -.399E+01 -.389E+01 -.545E-04 -.849E-04 -.111E-03
0.789E+02 -.104E+01 0.358E+01 -.844E+02 -.864E+00 -.388E+01 0.536E+01 0.182E+01 0.297E+00 -.759E-04 -.973E-05 -.434E-04
0.816E+01 -.455E+02 -.631E+02 -.718E+01 0.474E+02 0.684E+02 -.984E+00 -.178E+01 -.522E+01 -.938E-05 0.847E-05 0.609E-05
0.108E+02 -.695E+02 0.396E+02 -.102E+02 0.738E+02 -.432E+02 -.544E+00 -.437E+01 0.353E+01 -.164E-04 0.399E-04 -.777E-04
-.870E+02 0.188E+03 -.359E+02 0.114E+03 -.209E+03 0.282E+02 -.267E+02 0.205E+02 0.771E+01 -.338E-03 0.142E-03 -.308E-03
-.143E+03 0.127E+03 0.444E+02 0.147E+03 -.160E+03 -.508E+02 -.371E+01 0.334E+02 0.632E+01 0.463E-03 0.190E-03 0.399E-03
0.548E+02 -.382E+02 0.159E+03 -.515E+02 0.255E+02 -.188E+03 -.330E+01 0.128E+02 0.290E+02 0.441E-03 0.777E-04 -.934E-04
-----------------------------------------------------------------------------------------------
0.225E+02 -.513E+02 -.393E+02 -.497E-13 -.107E-13 -.284E-13 -.225E+02 0.513E+02 0.393E+02 -.219E-03 0.143E-03 -.949E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.37817 9.69060 10.75648 0.117108 0.009843 0.062470
23.59435 9.89693 9.28871 -0.113392 -0.032831 -0.177896
24.15723 11.02145 9.64907 0.051269 -0.048791 0.039761
4.62780 7.71866 11.47413 -0.045776 -0.051703 0.134786
8.77009 10.49162 9.66780 -0.050947 -0.062930 -0.040470
4.38566 11.54097 10.21000 0.103527 0.025387 0.009015
22.95776 9.52713 8.48433 0.040900 0.006666 0.085096
24.04780 11.95416 9.07737 -0.037808 0.024286 -0.049583
24.78228 11.08442 10.54305 0.058758 0.049056 0.103708
4.73401 6.69070 11.85107 -0.020817 0.024248 0.044571
4.25042 8.35847 12.29776 0.038970 -0.092332 -0.146229
3.89391 7.70639 10.65217 -0.009569 0.098179 -0.014002
9.76622 10.02668 9.61335 -0.045133 -0.019828 0.017579
8.53855 10.93613 8.68347 -0.022126 0.017989 0.113156
8.79641 11.28054 10.43827 -0.006150 0.042726 -0.057653
3.34969 11.18189 10.15453 -0.093977 -0.077543 -0.009236
4.58644 11.88235 11.23811 0.001795 0.043358 0.018862
4.49575 12.39236 9.52137 0.036552 -0.001186 0.004593
5.90841 8.13426 11.01227 0.043182 -0.109552 0.025267
7.82324 9.47009 9.99119 -0.014120 0.051570 -0.023403
5.28122 10.50025 9.81646 -0.032244 0.103387 -0.140391
-----------------------------------------------------------------------------------
total drift: -0.015167 -0.004839 -0.006613
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.3074658204 eV
energy without entropy= -112.3132637257 energy(sigma->0) = -112.30939846
d Force =-0.1475667E-02[-0.496E-02, 0.201E-02] d Energy =-0.1359223E-02-0.116E-03
d Force = 0.3466849E+01[ 0.424E+01, 0.269E+01] d Ewald = 0.3467723E+01-0.874E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 88( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.3146130E-01 (-0.1502549E+01)
number of electron 53.9999961 magnetization 1.9999992
augmentation part 2.4501669 magnetization 0.0641464
free energy = -0.112275995792E+03 energy without entropy= -0.112281793698E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 88( 2) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.3132122E-01 (-0.3767048E-01)
number of electron 53.9999961 magnetization 1.9999991
augmentation part 2.4569234 magnetization 0.0635437
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8078
0.8078
free energy = -0.112307317009E+03 energy without entropy= -0.112313114914E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 88( 3) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.3936100E-03 (-0.8029508E-03)
number of electron 53.9999961 magnetization 1.9999991
augmentation part 2.4540169 magnetization 0.0638961
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2019
0.9047 1.4992
free energy = -0.112307710619E+03 energy without entropy= -0.112313508524E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 88( 4) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) :-0.6244224E-03 (-0.4987041E-03)
number of electron 53.9999961 magnetization 1.9999991
augmentation part 2.4501387 magnetization 0.0642969
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2438
2.2180 0.8696 0.6438
free energy = -0.112308335041E+03 energy without entropy= -0.112314132946E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 88( 5) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.4638284E-03 (-0.1021110E-03)
number of electron 53.9999961 magnetization 1.9999991
augmentation part 2.4507180 magnetization 0.0642405
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2163
2.3602 0.9410 0.9410 0.6230
free energy = -0.112308798869E+03 energy without entropy= -0.112314596775E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 88( 6) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.5299364E-04 (-0.3145258E-04)
number of electron 53.9999961 magnetization 1.9999991
augmentation part 2.4521740 magnetization 0.0641385
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1617
2.4431 1.0117 1.0117 0.7014 0.6404
free energy = -0.112308851863E+03 energy without entropy= -0.112314649768E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 88( 7) ---------------------------------------
eigenvalue-minimisations : 280
total energy-change (2. order) :-0.4005188E-04 (-0.2490106E-05)
number of electron 53.9999961 magnetization 1.9999991
augmentation part 2.4519270 magnetization 0.0641610
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1965
2.4330 1.2346 1.2346 0.8329 0.8329 0.6108
free energy = -0.112308891915E+03 energy without entropy= -0.112314689820E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 88( 8) ---------------------------------------
eigenvalue-minimisations : 196
total energy-change (2. order) :-0.7523237E-04 (-0.9744807E-06)
number of electron 53.9999961 magnetization 1.9999991
augmentation part 2.4519139 magnetization 0.0641595
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2474
2.5648 1.8462 1.0853 0.9618 0.9618 0.7018 0.6097
free energy = -0.112308967147E+03 energy without entropy= -0.112314765053E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 88( 9) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.5136007E-04 (-0.6993016E-06)
number of electron 53.9999961 magnetization 1.9999991
augmentation part 2.4519743 magnetization 0.0641539
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1879
2.5678 1.9589 0.9541 0.9541 0.8872 0.8872 0.6164 0.6778
free energy = -0.112309018507E+03 energy without entropy= -0.112314816413E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 88( 10) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.2110003E-04 (-0.1178225E-06)
number of electron 53.9999961 magnetization 1.9999991
augmentation part 2.4519852 magnetization 0.0641547
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2083
2.5322 2.0322 1.1734 1.1734 0.9704 0.9704 0.7477 0.6615 0.6135
free energy = -0.112309039607E+03 energy without entropy= -0.112314837513E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 88( 11) ---------------------------------------
eigenvalue-minimisations : 196
total energy-change (2. order) :-0.3836726E-04 (-0.1103698E-06)
number of electron 53.9999961 magnetization 1.9999991
augmentation part 2.4520003 magnetization 0.0641555
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2799
2.5095 2.5095 1.4940 1.4940 0.9519 0.9519 0.9108 0.7178 0.6296 0.6296
free energy = -0.112309077975E+03 energy without entropy= -0.112314875880E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 88( 12) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.2980130E-04 (-0.9042010E-07)
number of electron 53.9999961 magnetization 1.9999991
augmentation part 2.4520041 magnetization 0.0641569
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3046
3.0244 2.5281 1.4753 1.4753 1.0068 1.0068 0.9445 0.9445 0.6944 0.6253
0.6253
free energy = -0.112309107776E+03 energy without entropy= -0.112314905681E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 88( 13) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1532966E-04 (-0.4540950E-07)
number of electron 53.9999961 magnetization 1.9999991
augmentation part 2.4519965 magnetization 0.0641590
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3871
3.7761 2.5341 1.7916 1.4019 1.4019 0.9817 0.9817 1.0273 0.8104 0.6864
0.6264 0.6264
free energy = -0.112309123106E+03 energy without entropy= -0.112314921011E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 88( 14) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1315351E-04 (-0.6233396E-07)
number of electron 53.9999961 magnetization 1.9999991
augmentation part 2.4519816 magnetization 0.0641612
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4486
4.6628 2.5339 2.0724 1.4748 1.4748 0.9975 0.9975 0.9663 0.9663 0.7604
0.6236 0.6345 0.6673
free energy = -0.112309136259E+03 energy without entropy= -0.112314934164E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 88( 15) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.4078928E-05 (-0.1907945E-07)
number of electron 53.9999961 magnetization 1.9999991
augmentation part 2.4519816 magnetization 0.0641612
free energy = -0.112309140338E+03 energy without entropy= -0.112314938243E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.0229 2 -59.0223 3 -58.9004 4 -59.6477 5 -59.6454
6 -59.7557 7 -42.7989 8 -42.3571 9 -42.3285 10 -41.8784
11 -41.9497 12 -41.8622 13 -41.8761 14 -41.8515 15 -41.9621
16 -41.9996 17 -42.0600 18 -41.9737 19 -80.4671 20 -80.4932
21 -80.5925
E-fermi : -4.3856 XC(G=0): -0.2858 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.6319 1.00000
2 -25.0538 1.00000
3 -24.9692 1.00000
4 -18.9845 1.00000
5 -17.3432 1.00000
6 -16.8216 1.00000
7 -16.5589 1.00000
8 -14.1324 1.00000
9 -13.2298 1.00000
10 -12.0108 1.00000
11 -11.7248 1.00000
12 -11.2923 1.00000
13 -11.1478 1.00000
14 -10.9100 1.00000
15 -10.8336 1.00000
16 -10.6838 1.00000
17 -10.6535 1.00000
18 -10.4454 1.00000
19 -10.3734 1.00000
20 -8.3817 1.00000
21 -7.6599 1.00000
22 -7.4190 1.00000
23 -7.2119 1.00000
24 -7.0465 1.00000
25 -6.9456 1.00000
26 -6.4245 1.00000
27 -5.4675 1.00000
28 -4.5540 1.00000
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31 -0.3675 -0.00000
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52 0.6678 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5189 1.00000
2 -24.9405 1.00000
3 -24.8630 1.00000
4 -18.5881 1.00000
5 -17.3075 1.00000
6 -16.7918 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
19.688 27.476 0.001 0.002 0.001 0.002 0.003 0.003
27.476 38.349 0.001 0.002 0.002 0.002 0.003 0.004
0.001 0.001 4.367 0.003 0.000 8.148 0.005 0.000
0.002 0.002 0.003 4.369 0.000 0.005 8.152 0.000
0.001 0.002 0.000 0.000 4.365 0.000 0.000 8.144
0.002 0.002 8.148 0.005 0.000 15.210 0.009 0.000
0.003 0.003 0.005 8.152 0.000 0.009 15.217 0.000
0.003 0.004 0.000 0.000 8.144 0.000 0.000 15.204
pseudopotential strength for first ion, spin component: 2
19.618 27.379 -0.012 -0.019 -0.001 -0.022 -0.036 -0.003
27.379 38.215 -0.016 -0.027 -0.002 -0.031 -0.050 -0.004
-0.012 -0.016 4.339 -0.005 -0.002 8.096 -0.009 -0.003
-0.019 -0.027 -0.005 4.333 -0.001 -0.009 8.085 -0.002
-0.001 -0.002 -0.002 -0.001 4.342 -0.003 -0.002 8.101
-0.022 -0.031 8.096 -0.009 -0.003 15.114 -0.017 -0.005
-0.036 -0.050 -0.009 8.085 -0.002 -0.017 15.095 -0.004
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total augmentation occupancy for first ion, spin component: 1
10.306 -5.386 -1.725 -2.500 -0.224 0.628 0.898 0.078
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-1.725 1.166 5.061 -1.076 -0.386 -1.613 0.438 0.168
-2.500 1.683 -1.076 3.388 -0.310 0.438 -0.946 0.119
-0.224 0.135 -0.386 -0.310 5.532 0.167 0.118 -1.797
0.628 -0.375 -1.613 0.438 0.167 0.545 -0.159 -0.065
0.898 -0.531 0.438 -0.946 0.118 -0.159 0.300 -0.043
0.078 -0.041 0.168 0.119 -1.797 -0.065 -0.043 0.609
total augmentation occupancy for first ion, spin component: 2
0.600 -0.398 -0.010 -0.031 -0.008 -0.014 -0.018 -0.001
-0.398 0.363 0.161 0.271 0.037 -0.008 -0.015 -0.003
-0.010 0.161 0.276 0.260 0.031 -0.055 -0.009 0.001
-0.031 0.271 0.260 0.527 0.049 -0.010 -0.060 -0.000
-0.008 0.037 0.031 0.049 0.122 0.001 -0.001 -0.049
-0.014 -0.008 -0.055 -0.010 0.001 0.017 -0.004 -0.002
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-0.001 -0.003 0.001 -0.000 -0.049 -0.002 -0.001 0.019
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1592.37155 1403.33868 248.25647 170.86718 -399.14160 -287.21737
Hartree 2095.08037 1946.88608 1111.78990 91.58089 -324.25676 -234.44168
E(xc) -214.39106 -214.28213 -215.11429 0.36088 0.01388 0.09721
Local -4242.09065 -3906.15408 -1945.56047 -252.32144 720.80354 518.97517
n-local -86.58553 -90.27497 -95.92064 1.00486 -1.58585 -3.55231
augment 13.43795 14.24617 16.08355 -0.34834 0.23203 0.95442
Kinetic 838.13478 842.48881 876.16692 -11.00525 3.80628 5.15329
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0984335 -2.8072937 -3.3544140 0.1387782 -0.1284704 -0.0312771
in kB -0.4136867 -0.3748152 -0.4478638 0.0185289 -0.0171527 -0.0041760
external PRESSURE = -0.4121219 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.357E+02 -.620E+02 -.121E+03 0.354E+02 0.625E+02 0.122E+03 0.379E+00 -.550E+00 -.929E+00 0.616E-04 -.112E-03 0.128E-05
0.496E+02 0.116E+03 0.104E+02 -.495E+02 -.119E+03 -.908E+01 -.124E+00 0.282E+01 -.142E+01 0.200E-05 0.123E-04 0.814E-05
-.295E+02 -.796E+02 -.277E+02 0.301E+02 0.811E+02 0.279E+02 -.506E+00 -.148E+01 -.163E+00 -.217E-04 -.123E-04 -.125E-05
0.153E+03 0.115E+03 -.809E+02 -.159E+03 -.118E+03 0.830E+02 0.606E+01 0.232E+01 -.197E+01 0.294E-03 0.882E-04 0.591E-04
-.174E+03 -.107E+03 0.485E+02 0.179E+03 0.111E+03 -.502E+02 -.483E+01 -.468E+01 0.164E+01 -.343E-04 -.124E-03 0.147E-03
0.133E+03 -.160E+03 -.196E+02 -.137E+03 0.165E+03 0.213E+02 0.435E+01 -.513E+01 -.166E+01 0.136E-03 -.147E-03 0.388E-04
0.344E+02 0.245E+02 0.392E+02 -.378E+02 -.265E+02 -.434E+02 0.337E+01 0.204E+01 0.422E+01 -.621E-06 -.134E-05 -.521E-06
0.495E+01 -.521E+02 0.263E+02 -.553E+01 0.567E+02 -.292E+02 0.561E+00 -.460E+01 0.285E+01 -.556E-05 -.104E-04 0.417E-05
-.305E+02 -.901E+01 -.466E+02 0.337E+02 0.934E+01 0.513E+02 -.321E+01 -.291E+00 -.461E+01 -.126E-04 -.440E-05 -.130E-05
0.110E+02 0.748E+02 -.326E+02 -.105E+02 -.801E+02 0.346E+02 -.511E+00 0.528E+01 -.200E+01 0.480E-04 -.680E-05 0.434E-04
0.416E+02 -.172E+02 -.632E+02 -.435E+02 0.203E+02 0.672E+02 0.189E+01 -.317E+01 -.408E+01 0.255E-04 0.192E-04 0.441E-04
0.638E+02 0.235E+02 0.378E+02 -.675E+02 -.235E+02 -.420E+02 0.371E+01 0.997E-01 0.419E+01 0.191E-04 0.214E-04 0.188E-04
-.800E+02 0.163E+02 0.816E+01 0.851E+02 -.187E+02 -.835E+01 -.511E+01 0.243E+01 0.200E+00 0.721E-04 -.274E-04 0.401E-04
-.149E+02 -.392E+02 0.660E+02 0.139E+02 0.416E+02 -.710E+02 0.103E+01 -.233E+01 0.498E+01 0.362E-05 0.219E-04 -.166E-04
-.299E+02 -.596E+02 -.400E+02 0.300E+02 0.636E+02 0.439E+02 -.133E+00 -.395E+01 -.393E+01 0.271E-04 0.494E-04 0.878E-04
0.790E+02 -.180E+01 0.331E+01 -.844E+02 0.790E-02 -.359E+01 0.535E+01 0.175E+01 0.288E+00 0.126E-04 -.186E-04 0.264E-04
0.761E+01 -.454E+02 -.633E+02 -.660E+01 0.472E+02 0.685E+02 -.103E+01 -.175E+01 -.521E+01 0.250E-04 0.553E-05 0.456E-04
0.102E+02 -.697E+02 0.393E+02 -.962E+01 0.741E+02 -.428E+02 -.588E+00 -.437E+01 0.351E+01 0.280E-04 0.611E-05 0.187E-04
-.894E+02 0.190E+03 -.381E+02 0.116E+03 -.211E+03 0.308E+02 -.269E+02 0.208E+02 0.735E+01 0.444E-03 -.128E-03 0.110E-03
-.141E+03 0.126E+03 0.534E+02 0.144E+03 -.159E+03 -.613E+02 -.307E+01 0.332E+02 0.790E+01 -.285E-03 -.329E-03 -.198E-03
0.583E+02 -.356E+02 0.160E+03 -.556E+02 0.223E+02 -.189E+03 -.266E+01 0.133E+02 0.291E+02 -.433E-04 -.238E-03 -.646E-04
-----------------------------------------------------------------------------------------------
0.219E+02 -.518E+02 -.403E+02 -.568E-13 -.568E-13 -.568E-13 -.219E+02 0.518E+02 0.403E+02 0.796E-03 -.935E-03 0.412E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.37675 9.68767 10.74110 0.046068 -0.008264 0.057367
23.59237 9.89858 9.28575 -0.084879 -0.068079 -0.124853
24.15806 11.01994 9.64865 0.076671 0.063165 0.038718
4.63271 7.72372 11.47654 -0.019206 -0.055773 0.063682
8.76879 10.48995 9.66968 -0.031624 -0.039518 -0.018391
4.38423 11.53600 10.21234 0.015983 0.049612 0.011022
22.95669 9.52823 8.48311 0.012340 -0.000773 0.046020
24.04752 11.95386 9.07438 -0.021036 -0.026988 -0.005779
24.78414 11.08562 10.54422 0.017074 0.032800 0.045907
4.73144 6.69987 11.86625 -0.015661 0.021688 0.023029
4.25882 8.37340 12.29096 0.011134 -0.054465 -0.096982
3.90172 7.71135 10.65100 0.003223 0.077722 0.013137
9.76155 10.01703 9.63185 -0.028974 -0.004098 0.005957
8.56162 10.95309 8.69010 -0.019953 0.016346 0.061493
8.78229 11.26936 10.45050 0.002252 0.025991 -0.045295
3.34186 11.18899 10.15856 -0.036629 -0.043343 0.001670
4.59384 11.87219 11.24127 -0.008366 0.026728 0.000863
4.50277 12.38965 9.52736 0.023898 -0.003526 0.005757
5.91831 8.12908 11.01355 0.009947 -0.085414 0.032268
7.80726 9.47206 9.95412 0.040629 0.029760 -0.010082
5.26270 10.48644 9.80972 0.007107 0.046429 -0.105508
-----------------------------------------------------------------------------------
total drift: -0.011232 -0.012453 0.002333
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.3091403380 eV
energy without entropy= -112.3149382434 energy(sigma->0) = -112.31107297
d Force = 0.1701535E-02[-0.126E-03, 0.353E-02] d Energy = 0.1674518E-02 0.270E-04
d Force =-0.2627773E+01[-0.223E+01,-0.302E+01] d Ewald =-0.2628144E+01 0.371E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 89( 1) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.4909963E-03 (-0.1707409E-01)
number of electron 53.9999967 magnetization 1.9999991
augmentation part 2.4521474 magnetization 0.0642373
free energy = -0.112309627255E+03 energy without entropy= -0.112315425161E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 89( 2) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3300501E-03 (-0.4189256E-03)
number of electron 53.9999967 magnetization 1.9999991
augmentation part 2.4515040 magnetization 0.0643301
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8313
0.8313
free energy = -0.112309957305E+03 energy without entropy= -0.112315755211E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 89( 3) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) : 0.1729034E-04 (-0.9970983E-05)
number of electron 53.9999967 magnetization 1.9999991
augmentation part 2.4516808 magnetization 0.0643179
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2424
0.8973 1.5874
free energy = -0.112309940015E+03 energy without entropy= -0.112315737920E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 89( 4) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.7347307E-05 (-0.6033393E-05)
number of electron 53.9999967 magnetization 1.9999991
augmentation part 2.4516808 magnetization 0.0643179
free energy = -0.112309932668E+03 energy without entropy= -0.112315730573E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.0269 2 -59.0257 3 -58.9040 4 -59.6446 5 -59.6427
6 -59.7544 7 -42.8152 8 -42.3614 9 -42.3327 10 -41.8860
11 -41.9579 12 -41.8609 13 -41.8754 14 -41.8525 15 -41.9578
16 -41.9945 17 -42.0629 18 -41.9770 19 -80.4687 20 -80.4948
21 -80.5912
E-fermi : -4.3890 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 -25.6291 1.00000
2 -25.0509 1.00000
3 -24.9711 1.00000
4 -18.9752 1.00000
5 -17.3428 1.00000
6 -16.8205 1.00000
7 -16.5599 1.00000
8 -14.1444 1.00000
9 -13.2301 1.00000
10 -12.0090 1.00000
11 -11.7272 1.00000
12 -11.2904 1.00000
13 -11.1449 1.00000
14 -10.9087 1.00000
15 -10.8346 1.00000
16 -10.6844 1.00000
17 -10.6527 1.00000
18 -10.4485 1.00000
19 -10.3754 1.00000
20 -8.3827 1.00000
21 -7.6588 1.00000
22 -7.4187 1.00000
23 -7.2122 1.00000
24 -7.0390 1.00000
25 -6.9432 1.00000
26 -6.4238 1.00000
27 -5.4723 1.00000
28 -4.5573 1.00000
29 -1.1052 -0.00000
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31 -0.3689 -0.00000
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34 0.0165 -0.00000
35 0.0965 -0.00000
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39 0.2890 -0.00000
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41 0.3535 -0.00000
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48 0.5785 -0.00000
49 0.6121 -0.00000
50 0.6275 -0.00000
51 0.6616 -0.00000
52 0.6786 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5161 1.00000
2 -24.9374 1.00000
3 -24.8646 1.00000
4 -18.5785 1.00000
5 -17.3071 1.00000
6 -16.7908 1.00000
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22 -7.2718 1.00000
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24 -6.8362 1.00000
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48 0.6175 -0.00000
49 0.6546 -0.00000
50 0.6754 -0.00000
51 0.6925 -0.00000
52 0.7183 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.688 27.476 0.001 0.002 0.001 0.002 0.003 0.003
27.476 38.350 0.001 0.002 0.002 0.002 0.003 0.004
0.001 0.001 4.367 0.003 0.000 8.148 0.005 0.000
0.002 0.002 0.003 4.369 0.000 0.005 8.151 0.000
0.001 0.002 0.000 0.000 4.365 0.000 0.000 8.144
0.002 0.002 8.148 0.005 0.000 15.210 0.009 0.000
0.003 0.003 0.005 8.151 0.000 0.009 15.217 0.000
0.003 0.004 0.000 0.000 8.144 0.000 0.000 15.204
pseudopotential strength for first ion, spin component: 2
19.618 27.380 -0.012 -0.019 -0.001 -0.022 -0.036 -0.002
27.380 38.216 -0.016 -0.027 -0.002 -0.031 -0.050 -0.003
-0.012 -0.016 4.339 -0.005 -0.002 8.096 -0.009 -0.003
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-0.022 -0.031 8.096 -0.009 -0.003 15.114 -0.017 -0.005
-0.036 -0.050 -0.009 8.085 -0.002 -0.017 15.094 -0.004
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total augmentation occupancy for first ion, spin component: 1
10.281 -5.371 -1.724 -2.495 -0.215 0.628 0.896 0.074
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-1.724 1.166 5.052 -1.071 -0.380 -1.609 0.436 0.165
-2.495 1.680 -1.071 3.379 -0.310 0.436 -0.943 0.119
-0.215 0.130 -0.380 -0.310 5.519 0.165 0.118 -1.792
0.628 -0.375 -1.609 0.436 0.165 0.544 -0.158 -0.064
0.896 -0.530 0.436 -0.943 0.118 -0.158 0.298 -0.043
0.074 -0.039 0.165 0.119 -1.792 -0.064 -0.043 0.607
total augmentation occupancy for first ion, spin component: 2
0.599 -0.398 -0.011 -0.032 -0.008 -0.014 -0.018 -0.001
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-0.001 -0.003 0.001 -0.000 -0.049 -0.002 -0.001 0.019
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1592.02653 1402.93074 248.14794 171.14623 -399.64790 -287.10160
Hartree 2094.88855 1946.70034 1111.37000 91.79720 -324.50382 -234.25103
E(xc) -214.38537 -214.27719 -215.10906 0.36038 0.01198 0.09653
Local -4241.56833 -3905.61602 -1944.92871 -252.85861 721.47901 518.63196
n-local -86.61523 -90.30735 -95.93999 1.01210 -1.57721 -3.56387
augment 13.44194 14.24956 16.08194 -0.34739 0.23504 0.95722
Kinetic 838.12924 842.48243 876.14367 -11.00530 3.84726 5.19673
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1385089 -2.8933499 -3.2900805 0.1046238 -0.1556396 -0.0340600
in kB -0.4190373 -0.3863050 -0.4392744 0.0139688 -0.0207802 -0.0045475
external PRESSURE = -0.4148722 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.355E+02 -.619E+02 -.121E+03 0.352E+02 0.624E+02 0.122E+03 0.370E+00 -.559E+00 -.955E+00 0.343E-02 0.152E-02 0.147E-02
0.493E+02 0.115E+03 0.103E+02 -.492E+02 -.118E+03 -.891E+01 -.925E-01 0.285E+01 -.139E+01 -.132E-02 -.192E-02 -.849E-03
-.294E+02 -.792E+02 -.277E+02 0.299E+02 0.807E+02 0.278E+02 -.537E+00 -.153E+01 -.186E+00 0.390E-03 0.162E-02 0.256E-03
0.153E+03 0.115E+03 -.808E+02 -.159E+03 -.118E+03 0.828E+02 0.606E+01 0.234E+01 -.199E+01 -.347E-02 -.135E-02 0.241E-02
-.174E+03 -.107E+03 0.489E+02 0.179E+03 0.111E+03 -.505E+02 -.481E+01 -.467E+01 0.167E+01 -.151E-02 -.193E-02 0.166E-02
0.133E+03 -.160E+03 -.196E+02 -.137E+03 0.165E+03 0.213E+02 0.434E+01 -.513E+01 -.166E+01 -.256E-02 0.427E-02 0.233E-02
0.345E+02 0.245E+02 0.392E+02 -.379E+02 -.266E+02 -.435E+02 0.338E+01 0.205E+01 0.424E+01 -.460E-03 -.416E-03 -.480E-03
0.499E+01 -.521E+02 0.263E+02 -.558E+01 0.567E+02 -.292E+02 0.567E+00 -.461E+01 0.286E+01 0.196E-04 0.784E-03 -.280E-03
-.305E+02 -.899E+01 -.467E+02 0.337E+02 0.931E+01 0.513E+02 -.321E+01 -.289E+00 -.462E+01 0.435E-03 0.343E-03 0.539E-03
0.110E+02 0.749E+02 -.325E+02 -.105E+02 -.802E+02 0.345E+02 -.517E+00 0.529E+01 -.199E+01 -.383E-03 0.904E-03 0.191E-03
0.417E+02 -.172E+02 -.633E+02 -.436E+02 0.204E+02 0.673E+02 0.190E+01 -.318E+01 -.409E+01 0.148E-03 -.431E-03 -.421E-03
0.638E+02 0.234E+02 0.379E+02 -.675E+02 -.235E+02 -.420E+02 0.371E+01 0.925E-01 0.419E+01 0.425E-03 -.177E-03 0.105E-02
-.800E+02 0.162E+02 0.828E+01 0.851E+02 -.187E+02 -.848E+01 -.511E+01 0.242E+01 0.207E+00 -.774E-03 -.171E-03 0.265E-03
-.148E+02 -.392E+02 0.661E+02 0.137E+02 0.415E+02 -.710E+02 0.104E+01 -.233E+01 0.498E+01 0.603E-03 -.954E-04 0.470E-03
-.300E+02 -.597E+02 -.399E+02 0.301E+02 0.636E+02 0.438E+02 -.141E+00 -.395E+01 -.392E+01 -.659E-03 -.865E-03 0.119E-03
0.789E+02 -.170E+01 0.333E+01 -.843E+02 -.975E-01 -.361E+01 0.534E+01 0.176E+01 0.289E+00 -.212E-03 0.652E-03 0.358E-03
0.767E+01 -.454E+02 -.632E+02 -.665E+01 0.472E+02 0.685E+02 -.102E+01 -.175E+01 -.522E+01 0.313E-04 0.479E-04 0.185E-03
0.103E+02 -.697E+02 0.393E+02 -.968E+01 0.741E+02 -.429E+02 -.585E+00 -.437E+01 0.351E+01 -.127E-03 0.171E-03 0.390E-03
-.892E+02 0.189E+03 -.378E+02 0.116E+03 -.210E+03 0.304E+02 -.268E+02 0.208E+02 0.740E+01 -.355E-02 -.268E-02 0.292E-02
-.141E+03 0.126E+03 0.524E+02 0.144E+03 -.160E+03 -.601E+02 -.311E+01 0.333E+02 0.773E+01 0.646E-03 0.270E-02 -.506E-02
0.578E+02 -.357E+02 0.160E+03 -.551E+02 0.225E+02 -.189E+03 -.274E+01 0.132E+02 0.291E+02 -.135E-02 0.122E-02 0.266E-02
-----------------------------------------------------------------------------------------------
0.220E+02 -.517E+02 -.402E+02 -.639E-13 -.426E-13 0.000E+00 -.220E+02 0.517E+02 0.402E+02 -.103E-01 0.419E-02 0.102E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.37731 9.68789 10.74315 0.032706 -0.011925 0.039568
23.59179 9.89780 9.28489 0.008682 0.060612 -0.039155
24.15868 11.02067 9.64905 0.010641 -0.062909 -0.002704
4.63205 7.72271 11.47688 -0.012812 -0.041448 0.026349
8.76863 10.48975 9.66932 -0.017081 -0.020370 -0.004847
4.38452 11.53695 10.21221 0.004526 0.022471 0.003551
22.95691 9.52812 8.48365 -0.020995 -0.018119 0.001981
24.04736 11.95365 9.07462 -0.020678 -0.011883 -0.012680
24.78411 11.08580 10.54452 0.023962 0.032083 0.054640
4.73155 6.69916 11.86496 -0.016637 -0.000342 0.032814
4.25809 8.37142 12.29074 0.004812 -0.039028 -0.072821
3.90097 7.71157 10.65124 0.004963 0.073685 0.014930
9.76175 10.01795 9.63007 -0.025043 -0.006709 0.005313
8.55916 10.95156 8.69001 -0.022514 0.019890 0.050434
8.78371 11.27070 10.44887 0.001779 0.022618 -0.047485
3.34230 11.18789 10.15818 -0.022785 -0.035775 0.002326
4.59303 11.87344 11.24096 -0.004056 0.028551 0.007819
4.50229 12.38988 9.52682 0.023233 0.006446 0.001489
5.91742 8.12881 11.01372 0.024028 -0.065525 0.029494
7.80921 9.47214 9.95769 0.004599 0.014366 -0.010043
5.26459 10.48823 9.80942 0.018671 0.033311 -0.080973
-----------------------------------------------------------------------------------
total drift: -0.013709 -0.014680 -0.001980
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.3099326678 eV
energy without entropy= -112.3157305732 energy(sigma->0) = -112.31186530
d Force = 0.7990172E-03[ 0.472E-03, 0.113E-02] d Energy = 0.7923298E-03 0.669E-05
d Force = 0.8614767E+00[ 0.864E+00, 0.859E+00] d Ewald = 0.8614762E+00 0.486E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000792 1 .order -0.000799 -0.001126 -0.000472
(g-gl).g = 0.245E-02 g.g = 0.586E-02 gl.gl = 0.101E-01
g(Force) = 0.586E-02 g(Stress)= 0.000E+00 ortho = 0.271E-03
gamma = 0.24206
trial = 0.18991
opt step = 0.32680 (harmonic = 0.32680) maximal distance =0.00615187
next E = -112.310109 (d E = -0.00097)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 90( 1) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.7561151E-04 (-0.8912702E-02)
number of electron 53.9999971 magnetization 1.9999990
augmentation part 2.4519658 magnetization 0.0643683
free energy = -0.112310015627E+03 energy without entropy= -0.112315813532E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 90( 2) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.1684494E-03 (-0.2193370E-03)
number of electron 53.9999971 magnetization 1.9999990
augmentation part 2.4514113 magnetization 0.0644476
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8386
0.8386
free energy = -0.112310184076E+03 energy without entropy= -0.112315981981E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 90( 3) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) : 0.6979616E-05 (-0.5189575E-05)
number of electron 53.9999971 magnetization 1.9999990
augmentation part 2.4514113 magnetization 0.0644476
free energy = -0.112310177096E+03 energy without entropy= -0.112315975002E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.0287 2 -59.0270 3 -58.9043 4 -59.6463 5 -59.6428
6 -59.7538 7 -42.8288 8 -42.3651 9 -42.3364 10 -41.8934
11 -41.9641 12 -41.8607 13 -41.8750 14 -41.8547 15 -41.9543
16 -41.9901 17 -42.0652 18 -41.9805 19 -80.4649 20 -80.4966
21 -80.5849
E-fermi : -4.3906 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 -25.6256 1.00000
2 -25.0472 1.00000
3 -24.9712 1.00000
4 -18.9668 1.00000
5 -17.3425 1.00000
6 -16.8195 1.00000
7 -16.5613 1.00000
8 -14.1535 1.00000
9 -13.2299 1.00000
10 -12.0067 1.00000
11 -11.7287 1.00000
12 -11.2885 1.00000
13 -11.1424 1.00000
14 -10.9074 1.00000
15 -10.8355 1.00000
16 -10.6851 1.00000
17 -10.6522 1.00000
18 -10.4503 1.00000
19 -10.3769 1.00000
20 -8.3827 1.00000
21 -7.6571 1.00000
22 -7.4169 1.00000
23 -7.2120 1.00000
24 -7.0327 1.00000
25 -6.9402 1.00000
26 -6.4220 1.00000
27 -5.4752 1.00000
28 -4.5590 1.00000
29 -1.1141 -0.00000
30 -0.5601 -0.00000
31 -0.3686 -0.00000
32 -0.3062 -0.00000
33 -0.0918 -0.00000
34 0.0154 -0.00000
35 0.0987 -0.00000
36 0.1599 -0.00000
37 0.2187 -0.00000
38 0.2313 -0.00000
39 0.2886 -0.00000
40 0.3239 -0.00000
41 0.3542 -0.00000
42 0.3876 -0.00000
43 0.4071 -0.00000
44 0.4906 -0.00000
45 0.5069 -0.00000
46 0.5229 -0.00000
47 0.5659 -0.00000
48 0.5820 -0.00000
49 0.6109 -0.00000
50 0.6299 -0.00000
51 0.6616 -0.00000
52 0.6844 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5125 1.00000
2 -24.9335 1.00000
3 -24.8645 1.00000
4 -18.5699 1.00000
5 -17.3067 1.00000
6 -16.7897 1.00000
7 -16.5341 1.00000
8 -13.6764 1.00000
9 -13.1104 1.00000
10 -11.9353 1.00000
11 -11.6569 1.00000
12 -11.0385 1.00000
13 -10.9721 1.00000
14 -10.8807 1.00000
15 -10.7986 1.00000
16 -10.6633 1.00000
17 -10.6295 1.00000
18 -10.3513 1.00000
19 -10.1346 1.00000
20 -8.0770 1.00000
21 -7.5847 1.00000
22 -7.2695 1.00000
23 -7.1334 1.00000
24 -6.8297 1.00000
25 -6.8273 1.00000
26 -6.3655 1.00000
27 -2.9506 -0.00000
28 -2.8673 -0.00000
29 -0.8281 -0.00000
30 -0.4700 -0.00000
31 -0.2499 -0.00000
32 -0.1794 -0.00000
33 -0.0496 -0.00000
34 0.1127 -0.00000
35 0.1764 -0.00000
36 0.1952 -0.00000
37 0.2767 -0.00000
38 0.2956 -0.00000
39 0.3445 -0.00000
40 0.3842 -0.00000
41 0.4322 -0.00000
42 0.4552 -0.00000
43 0.4726 -0.00000
44 0.5184 -0.00000
45 0.5327 -0.00000
46 0.5642 -0.00000
47 0.6016 -0.00000
48 0.6200 -0.00000
49 0.6563 -0.00000
50 0.6765 -0.00000
51 0.6938 -0.00000
52 0.7207 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.688 27.476 0.001 0.002 0.001 0.002 0.003 0.003
27.476 38.350 0.001 0.002 0.002 0.002 0.004 0.004
0.001 0.001 4.367 0.003 0.000 8.147 0.005 0.000
0.002 0.002 0.003 4.369 0.000 0.005 8.151 0.000
0.001 0.002 0.000 0.000 4.365 0.000 0.000 8.144
0.002 0.002 8.147 0.005 0.000 15.210 0.009 0.000
0.003 0.004 0.005 8.151 0.000 0.009 15.217 0.000
0.003 0.004 0.000 0.000 8.144 0.000 0.000 15.204
pseudopotential strength for first ion, spin component: 2
19.619 27.380 -0.012 -0.019 -0.001 -0.022 -0.036 -0.002
27.380 38.216 -0.016 -0.027 -0.002 -0.031 -0.050 -0.003
-0.012 -0.016 4.339 -0.005 -0.002 8.096 -0.009 -0.003
-0.019 -0.027 -0.005 4.333 -0.001 -0.009 8.085 -0.002
-0.001 -0.002 -0.002 -0.001 4.342 -0.003 -0.002 8.100
-0.022 -0.031 8.096 -0.009 -0.003 15.114 -0.017 -0.005
-0.036 -0.050 -0.009 8.085 -0.002 -0.017 15.094 -0.004
-0.002 -0.003 -0.003 -0.002 8.100 -0.005 -0.004 15.123
total augmentation occupancy for first ion, spin component: 1
10.264 -5.361 -1.723 -2.491 -0.208 0.627 0.894 0.072
-5.361 3.121 1.165 1.678 0.125 -0.375 -0.529 -0.037
-1.723 1.165 5.044 -1.067 -0.376 -1.606 0.434 0.164
-2.491 1.678 -1.067 3.373 -0.310 0.435 -0.940 0.119
-0.208 0.125 -0.376 -0.310 5.509 0.163 0.118 -1.788
0.627 -0.375 -1.606 0.435 0.163 0.543 -0.158 -0.063
0.894 -0.529 0.434 -0.940 0.118 -0.158 0.297 -0.043
0.072 -0.037 0.164 0.119 -1.788 -0.063 -0.043 0.606
total augmentation occupancy for first ion, spin component: 2
0.599 -0.398 -0.011 -0.031 -0.008 -0.014 -0.018 -0.001
-0.398 0.362 0.161 0.272 0.036 -0.008 -0.015 -0.003
-0.011 0.161 0.275 0.260 0.031 -0.055 -0.009 0.001
-0.031 0.272 0.260 0.528 0.048 -0.010 -0.060 -0.000
-0.008 0.036 0.031 0.048 0.122 0.001 -0.001 -0.049
-0.014 -0.008 -0.055 -0.010 0.001 0.017 -0.004 -0.002
-0.018 -0.015 -0.009 -0.060 -0.001 -0.004 0.011 -0.001
-0.001 -0.003 0.001 -0.000 -0.049 -0.002 -0.001 0.019
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1591.77384 1402.63240 248.07433 171.34509 -400.01264 -287.01666
Hartree 2094.71455 1946.52684 1111.04149 91.96334 -324.67743 -234.11360
E(xc) -214.38227 -214.27469 -215.10640 0.36003 0.01059 0.09598
Local -4241.16932 -3905.19254 -1944.47155 -253.25524 721.96211 518.38649
n-local -86.63267 -90.32028 -95.94694 1.01953 -1.57265 -3.57197
augment 13.44077 14.24774 16.07615 -0.34690 0.23719 0.95920
Kinetic 838.10797 842.45962 876.10137 -11.00747 3.87993 5.22618
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2029857 -2.9767599 -3.2874063 0.0783886 -0.1729005 -0.0343891
in kB -0.4276459 -0.3974414 -0.4389173 0.0104660 -0.0230848 -0.0045914
external PRESSURE = -0.4213349 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.353E+02 -.618E+02 -.121E+03 0.350E+02 0.624E+02 0.122E+03 0.366E+00 -.569E+00 -.979E+00 -.407E-02 -.387E-02 -.303E-02
0.492E+02 0.115E+03 0.102E+02 -.490E+02 -.118E+03 -.879E+01 -.712E-01 0.287E+01 -.136E+01 0.585E-02 0.875E-02 0.690E-02
-.293E+02 -.790E+02 -.276E+02 0.298E+02 0.804E+02 0.278E+02 -.557E+00 -.156E+01 -.202E+00 -.550E-02 -.107E-01 -.228E-02
0.153E+03 0.115E+03 -.807E+02 -.159E+03 -.118E+03 0.828E+02 0.606E+01 0.234E+01 -.201E+01 0.701E-02 0.878E-02 -.268E-02
-.174E+03 -.107E+03 0.491E+02 0.179E+03 0.111E+03 -.508E+02 -.481E+01 -.467E+01 0.169E+01 -.206E-03 -.156E-02 0.533E-02
0.133E+03 -.159E+03 -.196E+02 -.137E+03 0.165E+03 0.213E+02 0.434E+01 -.513E+01 -.166E+01 -.100E-02 -.860E-02 0.346E-02
0.345E+02 0.245E+02 0.393E+02 -.379E+02 -.266E+02 -.436E+02 0.340E+01 0.205E+01 0.426E+01 -.446E-03 -.144E-03 -.412E-03
0.502E+01 -.521E+02 0.263E+02 -.561E+01 0.567E+02 -.292E+02 0.571E+00 -.461E+01 0.287E+01 -.358E-03 -.104E-03 -.451E-03
-.305E+02 -.897E+01 -.467E+02 0.337E+02 0.929E+01 0.514E+02 -.322E+01 -.288E+00 -.462E+01 -.297E-03 -.643E-03 -.115E-03
0.110E+02 0.750E+02 -.325E+02 -.105E+02 -.803E+02 0.345E+02 -.522E+00 0.530E+01 -.199E+01 0.105E-02 -.575E-03 0.137E-02
0.417E+02 -.172E+02 -.633E+02 -.436E+02 0.204E+02 0.673E+02 0.191E+01 -.318E+01 -.410E+01 0.844E-03 0.292E-02 0.669E-03
0.638E+02 0.234E+02 0.379E+02 -.675E+02 -.234E+02 -.420E+02 0.371E+01 0.870E-01 0.419E+01 0.435E-03 0.131E-02 -.127E-02
-.800E+02 0.162E+02 0.836E+01 0.851E+02 -.186E+02 -.857E+01 -.512E+01 0.242E+01 0.212E+00 0.292E-04 -.926E-03 0.123E-02
-.147E+02 -.391E+02 0.662E+02 0.136E+02 0.415E+02 -.711E+02 0.105E+01 -.233E+01 0.499E+01 0.111E-02 0.876E-03 -.658E-03
-.300E+02 -.597E+02 -.398E+02 0.302E+02 0.637E+02 0.437E+02 -.146E+00 -.395E+01 -.391E+01 -.107E-02 -.113E-02 0.150E-02
0.789E+02 -.162E+01 0.334E+01 -.842E+02 -.173E+00 -.363E+01 0.533E+01 0.176E+01 0.289E+00 0.533E-04 -.250E-03 0.771E-03
0.771E+01 -.454E+02 -.632E+02 -.670E+01 0.472E+02 0.685E+02 -.102E+01 -.175E+01 -.522E+01 0.277E-03 -.179E-02 0.763E-03
0.103E+02 -.697E+02 0.394E+02 -.971E+01 0.741E+02 -.429E+02 -.584E+00 -.438E+01 0.352E+01 -.702E-04 -.309E-03 0.138E-03
-.891E+02 0.189E+03 -.376E+02 0.116E+03 -.210E+03 0.301E+02 -.268E+02 0.208E+02 0.744E+01 0.191E-01 0.122E-01 -.428E-02
-.141E+03 0.126E+03 0.517E+02 0.144E+03 -.160E+03 -.593E+02 -.312E+01 0.333E+02 0.764E+01 -.447E-01 -.696E-02 -.584E-01
0.575E+02 -.358E+02 0.160E+03 -.547E+02 0.226E+02 -.189E+03 -.279E+01 0.132E+02 0.291E+02 -.241E-01 -.368E-01 0.137E-01
-----------------------------------------------------------------------------------------------
0.221E+02 -.517E+02 -.402E+02 0.711E-13 0.533E-13 0.853E-13 -.220E+02 0.517E+02 0.402E+02 -.461E-01 -.395E-01 -.377E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.37772 9.68804 10.74463 0.023224 -0.012891 0.025117
23.59137 9.89723 9.28428 0.073992 0.148639 0.021564
24.15913 11.02119 9.64934 -0.034542 -0.148378 -0.031504
4.63158 7.72198 11.47713 -0.011098 -0.035047 0.001721
8.76851 10.48961 9.66907 -0.008361 -0.007579 0.002666
4.38473 11.53763 10.21211 -0.004007 0.004592 -0.001928
22.95707 9.52803 8.48404 -0.045593 -0.030838 -0.030205
24.04724 11.95349 9.07480 -0.020786 -0.000722 -0.018003
24.78409 11.08593 10.54474 0.028780 0.031611 0.061039
4.73163 6.69865 11.86403 -0.018600 -0.014857 0.038953
4.25756 8.37000 12.29059 -0.000479 -0.030209 -0.056830
3.90044 7.71173 10.65141 0.006218 0.069955 0.017483
9.76189 10.01861 9.62879 -0.023265 -0.008563 0.004134
8.55738 10.95046 8.68994 -0.024477 0.021913 0.042897
8.78473 11.27167 10.44770 0.000839 0.019672 -0.049737
3.34262 11.18710 10.15790 -0.013206 -0.030037 0.002479
4.59245 11.87434 11.24075 -0.001873 0.030298 0.012025
4.50195 12.39005 9.52643 0.021994 0.013235 -0.001451
5.91678 8.12861 11.01384 0.029227 -0.057268 0.028482
7.81062 9.47219 9.96027 -0.012025 0.004612 0.001412
5.26596 10.48952 9.80920 0.034038 0.031861 -0.070314
-----------------------------------------------------------------------------------
total drift: -0.005026 -0.010590 0.000630
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.3101770965 eV
energy without entropy= -112.3159750018 energy(sigma->0) = -112.31210973
d Force = 0.2139202E-03[ 0.878E-04, 0.340E-03] d Energy = 0.2444286E-03-0.305E-04
d Force = 0.6245988E+00[ 0.626E+00, 0.623E+00] d Ewald = 0.6245987E+00 0.166E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 91( 1) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.6477565E-03 (-0.1291487E-01)
number of electron 53.9999977 magnetization 1.9999990
augmentation part 2.4517339 magnetization 0.0645407
free energy = -0.112310831833E+03 energy without entropy= -0.112316629738E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 91( 2) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.2494657E-03 (-0.3113721E-03)
number of electron 53.9999977 magnetization 1.9999990
augmentation part 2.4513071 magnetization 0.0646106
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8751
0.8751
free energy = -0.112311081298E+03 energy without entropy= -0.112316879204E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 91( 3) ---------------------------------------
eigenvalue-minimisations : 260
total energy-change (2. order) :-0.1306750E-04 (-0.8094821E-05)
number of electron 53.9999977 magnetization 1.9999990
augmentation part 2.4514431 magnetization 0.0645912
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2591
0.8658 1.6524
free energy = -0.112311094366E+03 energy without entropy= -0.112316892271E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 91( 4) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.6327286E-05 (-0.5034642E-05)
number of electron 53.9999977 magnetization 1.9999990
augmentation part 2.4514431 magnetization 0.0645912
free energy = -0.112311100693E+03 energy without entropy= -0.112316898598E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.0345 2 -59.0232 3 -58.9041 4 -59.6412 5 -59.6396
6 -59.7534 7 -42.8245 8 -42.3577 9 -42.3300 10 -41.8988
11 -41.9739 12 -41.8610 13 -41.8754 14 -41.8551 15 -41.9525
16 -41.9852 17 -42.0657 18 -41.9804 19 -80.4660 20 -80.4986
21 -80.5834
E-fermi : -4.3955 XC(G=0): -0.2789 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.6217 1.00000
2 -25.0430 1.00000
3 -24.9715 1.00000
4 -18.9739 1.00000
5 -17.3416 1.00000
6 -16.8172 1.00000
7 -16.5632 1.00000
8 -14.1463 1.00000
9 -13.2301 1.00000
10 -12.0036 1.00000
11 -11.7313 1.00000
12 -11.2877 1.00000
13 -11.1382 1.00000
14 -10.9054 1.00000
15 -10.8353 1.00000
16 -10.6845 1.00000
17 -10.6514 1.00000
18 -10.4535 1.00000
19 -10.3782 1.00000
20 -8.3842 1.00000
21 -7.6568 1.00000
22 -7.4167 1.00000
23 -7.2126 1.00000
24 -7.0384 1.00000
25 -6.9379 1.00000
26 -6.4216 1.00000
27 -5.4653 1.00000
28 -4.5639 1.00000
29 -1.1046 -0.00000
30 -0.5574 -0.00000
31 -0.3683 -0.00000
32 -0.2997 -0.00000
33 -0.0893 -0.00000
34 0.0172 -0.00000
35 0.0871 -0.00000
36 0.1647 -0.00000
37 0.2053 -0.00000
38 0.2340 -0.00000
39 0.2984 -0.00000
40 0.3277 -0.00000
41 0.3600 -0.00000
42 0.3887 -0.00000
43 0.4120 -0.00000
44 0.4810 -0.00000
45 0.5096 -0.00000
46 0.5248 -0.00000
47 0.5715 -0.00000
48 0.5845 -0.00000
49 0.6200 -0.00000
50 0.6299 -0.00000
51 0.6596 -0.00000
52 0.6904 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5084 1.00000
2 -24.9292 1.00000
3 -24.8643 1.00000
4 -18.5767 1.00000
5 -17.3058 1.00000
6 -16.7874 1.00000
7 -16.5360 1.00000
8 -13.6697 1.00000
9 -13.1104 1.00000
10 -11.9319 1.00000
11 -11.6595 1.00000
12 -11.0345 1.00000
13 -10.9716 1.00000
14 -10.8787 1.00000
15 -10.7989 1.00000
16 -10.6628 1.00000
17 -10.6282 1.00000
18 -10.3525 1.00000
19 -10.1352 1.00000
20 -8.0782 1.00000
21 -7.5838 1.00000
22 -7.2687 1.00000
23 -7.1337 1.00000
24 -6.8358 1.00000
25 -6.8251 1.00000
26 -6.3650 1.00000
27 -2.9458 -0.00000
28 -2.8731 -0.00000
29 -0.8195 -0.00000
30 -0.4750 -0.00000
31 -0.2442 -0.00000
32 -0.2012 -0.00000
33 -0.0505 -0.00000
34 0.1152 -0.00000
35 0.1747 -0.00000
36 0.1888 -0.00000
37 0.2766 -0.00000
38 0.3009 -0.00000
39 0.3387 -0.00000
40 0.3790 -0.00000
41 0.4229 -0.00000
42 0.4520 -0.00000
43 0.4767 -0.00000
44 0.5207 -0.00000
45 0.5368 -0.00000
46 0.5570 -0.00000
47 0.6007 -0.00000
48 0.6278 -0.00000
49 0.6487 -0.00000
50 0.6738 -0.00000
51 0.6951 -0.00000
52 0.7118 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.689 27.477 0.001 0.002 0.001 0.002 0.003 0.003
27.477 38.350 0.001 0.002 0.002 0.002 0.004 0.004
0.001 0.001 4.367 0.003 0.000 8.147 0.005 0.000
0.002 0.002 0.003 4.369 0.000 0.005 8.151 0.000
0.001 0.002 0.000 0.000 4.365 0.000 0.000 8.144
0.002 0.002 8.147 0.005 0.000 15.210 0.009 0.000
0.003 0.004 0.005 8.151 0.000 0.009 15.217 0.000
0.003 0.004 0.000 0.000 8.144 0.000 0.000 15.204
pseudopotential strength for first ion, spin component: 2
19.619 27.380 -0.012 -0.019 -0.001 -0.022 -0.036 -0.002
27.380 38.216 -0.016 -0.027 -0.002 -0.031 -0.050 -0.003
-0.012 -0.016 4.339 -0.005 -0.002 8.095 -0.009 -0.003
-0.019 -0.027 -0.005 4.333 -0.001 -0.009 8.085 -0.002
-0.001 -0.002 -0.002 -0.001 4.342 -0.003 -0.002 8.100
-0.022 -0.031 8.095 -0.009 -0.003 15.113 -0.017 -0.005
-0.036 -0.050 -0.009 8.085 -0.002 -0.017 15.094 -0.004
-0.002 -0.003 -0.003 -0.002 8.100 -0.005 -0.004 15.122
total augmentation occupancy for first ion, spin component: 1
10.229 -5.340 -1.721 -2.486 -0.191 0.627 0.892 0.065
-5.340 3.109 1.164 1.675 0.114 -0.374 -0.527 -0.033
-1.721 1.164 5.029 -1.061 -0.370 -1.601 0.432 0.161
-2.486 1.675 -1.061 3.364 -0.314 0.432 -0.937 0.120
-0.191 0.114 -0.370 -0.314 5.492 0.161 0.120 -1.782
0.627 -0.374 -1.601 0.432 0.161 0.541 -0.157 -0.062
0.892 -0.527 0.432 -0.937 0.120 -0.157 0.296 -0.043
0.065 -0.033 0.161 0.120 -1.782 -0.062 -0.043 0.604
total augmentation occupancy for first ion, spin component: 2
0.598 -0.397 -0.011 -0.032 -0.008 -0.014 -0.018 -0.001
-0.397 0.362 0.162 0.272 0.036 -0.008 -0.015 -0.003
-0.011 0.162 0.274 0.259 0.030 -0.055 -0.009 0.001
-0.032 0.272 0.259 0.527 0.047 -0.010 -0.060 -0.000
-0.008 0.036 0.030 0.047 0.121 0.000 -0.001 -0.048
-0.014 -0.008 -0.055 -0.010 0.000 0.017 -0.004 -0.002
-0.018 -0.015 -0.009 -0.060 -0.001 -0.004 0.011 -0.001
-0.001 -0.003 0.001 -0.000 -0.048 -0.002 -0.001 0.019
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1591.44074 1402.36955 247.96546 171.85870 -400.16015 -286.95351
Hartree 2094.56067 1946.28111 1110.83706 92.12752 -324.90766 -233.91012
E(xc) -214.38005 -214.27205 -215.10468 0.36022 0.00937 0.09652
Local -4240.70231 -3904.61484 -1944.13933 -253.87184 722.36247 518.07937
n-local -86.65806 -90.35721 -95.94858 1.02492 -1.56287 -3.57995
augment 13.44040 14.24651 16.07012 -0.34658 0.23802 0.96195
Kinetic 838.12205 842.49329 876.10614 -11.02046 3.89309 5.23911
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2324119 -2.9094811 -3.2696506 0.1324781 -0.1277323 -0.0666399
in kB -0.4315748 -0.3884587 -0.4365467 0.0176878 -0.0170541 -0.0088974
external PRESSURE = -0.4188601 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.350E+02 -.618E+02 -.121E+03 0.346E+02 0.623E+02 0.122E+03 0.323E+00 -.576E+00 -.100E+01 0.496E-02 0.280E-03 0.184E-02
0.494E+02 0.115E+03 0.104E+02 -.492E+02 -.118E+03 -.904E+01 -.852E-01 0.285E+01 -.137E+01 0.581E-03 0.178E-02 0.748E-03
-.295E+02 -.791E+02 -.278E+02 0.301E+02 0.806E+02 0.280E+02 -.547E+00 -.152E+01 -.194E+00 -.106E-02 -.169E-02 -.160E-03
0.153E+03 0.115E+03 -.806E+02 -.159E+03 -.118E+03 0.826E+02 0.606E+01 0.236E+01 -.202E+01 -.266E-02 -.158E-02 0.257E-02
-.174E+03 -.107E+03 0.494E+02 0.179E+03 0.111E+03 -.511E+02 -.480E+01 -.466E+01 0.172E+01 -.205E-02 -.288E-02 0.163E-02
0.133E+03 -.159E+03 -.197E+02 -.137E+03 0.164E+03 0.213E+02 0.433E+01 -.513E+01 -.165E+01 -.313E-02 0.524E-02 0.257E-02
0.345E+02 0.246E+02 0.392E+02 -.379E+02 -.267E+02 -.435E+02 0.339E+01 0.206E+01 0.425E+01 0.164E-03 0.216E-03 0.249E-03
0.503E+01 -.521E+02 0.263E+02 -.562E+01 0.567E+02 -.292E+02 0.572E+00 -.460E+01 0.286E+01 -.121E-03 -.695E-03 0.242E-03
-.304E+02 -.902E+01 -.466E+02 0.337E+02 0.934E+01 0.513E+02 -.321E+01 -.296E+00 -.461E+01 -.509E-03 -.307E-03 -.518E-03
0.110E+02 0.750E+02 -.324E+02 -.105E+02 -.803E+02 0.345E+02 -.527E+00 0.531E+01 -.199E+01 -.293E-03 0.108E-02 0.889E-04
0.418E+02 -.173E+02 -.633E+02 -.437E+02 0.204E+02 0.674E+02 0.192E+01 -.319E+01 -.411E+01 0.120E-03 -.634E-03 -.399E-03
0.638E+02 0.233E+02 0.379E+02 -.675E+02 -.233E+02 -.421E+02 0.371E+01 0.748E-01 0.419E+01 0.428E-03 -.288E-03 0.124E-02
-.801E+02 0.161E+02 0.846E+01 0.852E+02 -.186E+02 -.867E+01 -.512E+01 0.242E+01 0.218E+00 -.930E-03 -.114E-03 0.193E-03
-.146E+02 -.391E+02 0.662E+02 0.135E+02 0.415E+02 -.712E+02 0.106E+01 -.233E+01 0.499E+01 0.610E-03 -.390E-03 0.663E-03
-.301E+02 -.598E+02 -.397E+02 0.302E+02 0.638E+02 0.436E+02 -.153E+00 -.396E+01 -.390E+01 -.590E-03 -.959E-03 0.495E-04
0.788E+02 -.152E+01 0.335E+01 -.841E+02 -.273E+00 -.363E+01 0.532E+01 0.177E+01 0.290E+00 -.749E-03 0.518E-03 0.387E-03
0.776E+01 -.454E+02 -.632E+02 -.674E+01 0.471E+02 0.684E+02 -.101E+01 -.176E+01 -.522E+01 0.524E-04 0.361E-03 0.729E-03
0.104E+02 -.697E+02 0.394E+02 -.975E+01 0.741E+02 -.429E+02 -.584E+00 -.438E+01 0.353E+01 -.128E-03 0.595E-03 0.176E-03
-.889E+02 0.189E+03 -.374E+02 0.116E+03 -.210E+03 0.299E+02 -.268E+02 0.208E+02 0.747E+01 -.404E-02 -.529E-02 0.368E-02
-.141E+03 0.127E+03 0.509E+02 0.144E+03 -.160E+03 -.584E+02 -.316E+01 0.333E+02 0.751E+01 0.410E-02 0.210E-02 -.183E-02
0.571E+02 -.359E+02 0.160E+03 -.542E+02 0.228E+02 -.189E+03 -.289E+01 0.131E+02 0.292E+02 0.101E-02 0.128E-02 0.107E-02
-----------------------------------------------------------------------------------------------
0.222E+02 -.517E+02 -.402E+02 -.711E-13 0.462E-13 0.000E+00 -.222E+02 0.517E+02 0.401E+02 -.424E-02 -.138E-02 0.152E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.37840 9.68807 10.74649 -0.007544 -0.018197 0.001534
23.59169 9.89817 9.28384 0.028542 0.059686 -0.007729
24.15925 11.02021 9.64932 0.010747 -0.047101 -0.000715
4.63094 7.72082 11.47742 0.005881 -0.022442 -0.032536
8.76830 10.48938 9.66882 0.003068 0.007765 0.014599
4.38491 11.53842 10.21199 -0.011290 -0.018550 -0.007585
22.95676 9.52762 8.48415 -0.034734 -0.022540 -0.019962
24.04689 11.95331 9.07480 -0.016143 -0.013733 -0.007930
24.78437 11.08641 10.54562 0.013960 0.024831 0.037932
4.73152 6.69794 11.86343 -0.020899 -0.036116 0.044267
4.25699 8.36813 12.28982 -0.008633 -0.009305 -0.024634
3.89992 7.71264 10.65178 0.004118 0.061014 0.011273
9.76180 10.01924 9.62744 -0.016018 -0.012069 0.002663
8.55519 10.94949 8.69032 -0.027238 0.024578 0.025143
8.78585 11.27293 10.44590 0.000620 0.018198 -0.044608
3.34282 11.18592 10.15763 0.004649 -0.021361 0.002533
4.59180 11.87564 11.24063 0.001411 0.026892 0.011284
4.50181 12.39038 9.52599 0.017775 0.019151 -0.002835
5.91639 8.12780 11.01427 0.036604 -0.027962 0.023937
7.81203 9.47230 9.96309 -0.034538 -0.010933 0.004578
5.26781 10.49126 9.80823 0.049663 0.018192 -0.031207
-----------------------------------------------------------------------------------
total drift: -0.012217 -0.008503 0.001933
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.3111006931 eV
energy without entropy= -112.3168985984 energy(sigma->0) = -112.31303333
d Force = 0.8714665E-03[ 0.617E-03, 0.113E-02] d Energy = 0.9235966E-03-0.521E-04
d Force = 0.7048061E+00[ 0.707E+00, 0.703E+00] d Ewald = 0.7048065E+00-0.400E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000924 1 .order -0.000871 -0.001126 -0.000617
(g-gl).g = 0.402E-02 g.g = 0.474E-02 gl.gl = 0.586E-02
g(Force) = 0.474E-02 g(Stress)= 0.000E+00 ortho = 0.641E-03
gamma = 0.68625
trial = 0.21729
opt step = 0.34979 (harmonic = 0.48097) maximal distance =0.00454250
next E = -112.311301 (d E = -0.00112)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 92( 1) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.2503839E-03 (-0.4876635E-02)
number of electron 53.9999981 magnetization 1.9999990
augmentation part 2.4515447 magnetization 0.0646605
free energy = -0.112311344750E+03 energy without entropy= -0.112317142655E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 92( 2) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.8764481E-04 (-0.1232519E-03)
number of electron 53.9999981 magnetization 1.9999990
augmentation part 2.4512210 magnetization 0.0647078
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8488
0.8488
free energy = -0.112311432394E+03 energy without entropy= -0.112317230300E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 92( 3) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1212008E-05 (-0.3049155E-05)
number of electron 53.9999981 magnetization 1.9999990
augmentation part 2.4512210 magnetization 0.0647078
free energy = -0.112311433606E+03 energy without entropy= -0.112317231512E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.0360 2 -59.0222 3 -58.9051 4 -59.6429 5 -59.6401
6 -59.7519 7 -42.8219 8 -42.3529 9 -42.3264 10 -41.9049
11 -41.9802 12 -41.8625 13 -41.8760 14 -41.8575 15 -41.9511
16 -41.9811 17 -42.0658 18 -41.9819 19 -80.4629 20 -80.5014
21 -80.5763
E-fermi : -4.3975 XC(G=0): -0.2809 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.6178 1.00000
2 -25.0388 1.00000
3 -24.9707 1.00000
4 -18.9789 1.00000
5 -17.3410 1.00000
6 -16.8153 1.00000
7 -16.5654 1.00000
8 -14.1422 1.00000
9 -13.2298 1.00000
10 -12.0004 1.00000
11 -11.7330 1.00000
12 -11.2876 1.00000
13 -11.1351 1.00000
14 -10.9039 1.00000
15 -10.8356 1.00000
16 -10.6846 1.00000
17 -10.6509 1.00000
18 -10.4558 1.00000
19 -10.3794 1.00000
20 -8.3844 1.00000
21 -7.6559 1.00000
22 -7.4150 1.00000
23 -7.2130 1.00000
24 -7.0424 1.00000
25 -6.9353 1.00000
26 -6.4203 1.00000
27 -5.4595 1.00000
28 -4.5659 1.00000
29 -1.0991 -0.00000
30 -0.5575 -0.00000
31 -0.3681 -0.00000
32 -0.3003 -0.00000
33 -0.0902 -0.00000
34 0.0161 -0.00000
35 0.0837 -0.00000
36 0.1669 -0.00000
37 0.2020 -0.00000
38 0.2321 -0.00000
39 0.2988 -0.00000
40 0.3262 -0.00000
41 0.3606 -0.00000
42 0.3899 -0.00000
43 0.4109 -0.00000
44 0.4763 -0.00000
45 0.5070 -0.00000
46 0.5201 -0.00000
47 0.5694 -0.00000
48 0.5821 -0.00000
49 0.6198 -0.00000
50 0.6245 -0.00000
51 0.6609 -0.00000
52 0.6863 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5045 1.00000
2 -24.9250 1.00000
3 -24.8630 1.00000
4 -18.5814 1.00000
5 -17.3052 1.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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pseudopotential strength for first ion, spin component: 2
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total augmentation occupancy for first ion, spin component: 1
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total augmentation occupancy for first ion, spin component: 2
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1591.23595 1402.20694 247.90115 172.17071 -400.25027 -286.91475
Hartree 2094.44352 1946.10304 1110.69248 92.24794 -325.04540 -233.78835
E(xc) -214.37889 -214.27086 -215.10408 0.36037 0.00853 0.09670
Local -4240.40607 -3904.24072 -1943.93419 -254.27364 722.60279 517.89687
n-local -86.66996 -90.37649 -95.94592 1.03008 -1.55640 -3.58311
augment 13.43713 14.24256 16.06298 -0.34683 0.23860 0.96372
Kinetic 838.12283 842.50451 876.09633 -11.03523 3.90394 5.24660
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2713469 -2.8868844 -3.2871052 0.1534004 -0.0982135 -0.0823160
in kB -0.4367731 -0.3854417 -0.4388771 0.0204812 -0.0131130 -0.0109904
external PRESSURE = -0.4203640 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.347E+02 -.617E+02 -.121E+03 0.344E+02 0.623E+02 0.122E+03 0.300E+00 -.588E+00 -.102E+01 -.375E-02 -.223E-02 -.773E-03
0.495E+02 0.115E+03 0.106E+02 -.494E+02 -.118E+03 -.920E+01 -.921E-01 0.283E+01 -.138E+01 -.570E-02 -.655E-02 -.251E-02
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0.153E+03 0.115E+03 -.805E+02 -.159E+03 -.118E+03 0.824E+02 0.606E+01 0.237E+01 -.203E+01 0.500E-02 0.624E-02 -.175E-02
-.174E+03 -.107E+03 0.496E+02 0.179E+03 0.111E+03 -.513E+02 -.480E+01 -.466E+01 0.173E+01 0.947E-03 -.174E-02 0.447E-02
0.133E+03 -.159E+03 -.197E+02 -.137E+03 0.164E+03 0.214E+02 0.433E+01 -.512E+01 -.165E+01 -.760E-03 -.676E-02 0.438E-02
0.345E+02 0.246E+02 0.392E+02 -.379E+02 -.267E+02 -.435E+02 0.339E+01 0.206E+01 0.424E+01 -.800E-04 -.181E-03 0.275E-03
0.503E+01 -.521E+02 0.263E+02 -.562E+01 0.567E+02 -.291E+02 0.573E+00 -.459E+01 0.286E+01 -.766E-04 0.211E-03 0.177E-03
-.304E+02 -.905E+01 -.466E+02 0.336E+02 0.937E+01 0.513E+02 -.320E+01 -.300E+00 -.460E+01 -.315E-03 0.165E-03 -.221E-03
0.109E+02 0.750E+02 -.324E+02 -.104E+02 -.804E+02 0.345E+02 -.530E+00 0.532E+01 -.199E+01 0.750E-03 -.479E-03 0.100E-02
0.418E+02 -.173E+02 -.633E+02 -.437E+02 0.205E+02 0.674E+02 0.192E+01 -.320E+01 -.412E+01 0.384E-03 0.259E-02 0.107E-02
0.638E+02 0.232E+02 0.379E+02 -.675E+02 -.232E+02 -.421E+02 0.371E+01 0.670E-01 0.419E+01 -.765E-04 0.806E-03 -.106E-02
-.801E+02 0.161E+02 0.851E+01 0.852E+02 -.186E+02 -.873E+01 -.512E+01 0.241E+01 0.221E+00 0.245E-03 -.612E-03 0.868E-03
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0.788E+02 -.146E+01 0.335E+01 -.841E+02 -.334E+00 -.364E+01 0.531E+01 0.178E+01 0.290E+00 0.388E-03 -.404E-04 0.805E-03
0.778E+01 -.454E+02 -.632E+02 -.677E+01 0.471E+02 0.684E+02 -.101E+01 -.176E+01 -.522E+01 0.235E-03 -.157E-02 0.402E-03
0.104E+02 -.697E+02 0.394E+02 -.977E+01 0.741E+02 -.429E+02 -.584E+00 -.438E+01 0.353E+01 -.222E-03 -.396E-03 0.531E-03
-.889E+02 0.189E+03 -.372E+02 0.116E+03 -.210E+03 0.298E+02 -.268E+02 0.208E+02 0.749E+01 0.964E-02 0.198E-01 -.679E-02
-.141E+03 0.127E+03 0.505E+02 0.144E+03 -.160E+03 -.579E+02 -.316E+01 0.333E+02 0.746E+01 -.262E-01 -.568E-02 -.370E-01
0.569E+02 -.360E+02 0.160E+03 -.538E+02 0.229E+02 -.189E+03 -.294E+01 0.131E+02 0.292E+02 -.200E-01 -.310E-01 0.260E-01
-----------------------------------------------------------------------------------------------
0.223E+02 -.516E+02 -.401E+02 -.284E-13 0.853E-13 0.853E-13 -.222E+02 0.516E+02 0.401E+02 -.377E-01 -.220E-01 -.619E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.37882 9.68809 10.74764 -0.025172 -0.021135 -0.010377
23.59188 9.89874 9.28357 0.001270 0.003848 -0.023515
24.15933 11.01961 9.64930 0.037667 0.013735 0.017491
4.63055 7.72011 11.47760 0.014694 -0.015670 -0.051824
8.76817 10.48923 9.66866 0.007637 0.016599 0.019606
4.38502 11.53890 10.21192 -0.016146 -0.030344 -0.011879
22.95657 9.52736 8.48422 -0.028012 -0.016962 -0.013052
24.04668 11.95320 9.07480 -0.013677 -0.021995 -0.001516
24.78454 11.08670 10.54616 0.004380 0.020642 0.023695
4.73146 6.69750 11.86306 -0.023462 -0.046656 0.046779
4.25663 8.36699 12.28935 -0.013897 0.001205 -0.006728
3.89961 7.71319 10.65200 0.003276 0.055302 0.009504
9.76174 10.01962 9.62662 -0.012936 -0.013622 0.001367
8.55385 10.94890 8.69055 -0.028827 0.025768 0.015869
8.78653 11.27370 10.44481 -0.000088 0.017147 -0.041881
3.34295 11.18520 10.15746 0.014480 -0.015496 0.002626
4.59140 11.87643 11.24056 0.002697 0.025738 0.011033
4.50172 12.39057 9.52572 0.014637 0.023085 -0.003488
5.91615 8.12731 11.01454 0.039851 -0.019346 0.022804
7.81289 9.47237 9.96481 -0.042569 -0.016732 0.012445
5.26893 10.49233 9.80764 0.064196 0.014889 -0.018960
-----------------------------------------------------------------------------------
total drift: -0.007177 -0.010580 0.000390
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.3114336065 eV
energy without entropy= -112.3172315118 energy(sigma->0) = -112.31336624
d Force = 0.3061005E-03[ 0.236E-03, 0.376E-03] d Energy = 0.3329134E-03-0.268E-04
d Force = 0.4317184E+00[ 0.432E+00, 0.431E+00] d Ewald = 0.4317185E+00-0.915E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 1) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) : 0.2472717E-03 (-0.1925470E-01)
number of electron 53.9999990 magnetization 1.9999990
augmentation part 2.4514399 magnetization 0.0648343
free energy = -0.112311185123E+03 energy without entropy= -0.112316983028E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 2) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.3402647E-03 (-0.4663777E-03)
number of electron 53.9999989 magnetization 1.9999990
augmentation part 2.4509218 magnetization 0.0649190
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8750
0.8750
free energy = -0.112311525387E+03 energy without entropy= -0.112317323293E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 3) ---------------------------------------
eigenvalue-minimisations : 280
total energy-change (2. order) : 0.1113850E-04 (-0.1169798E-04)
number of electron 53.9999989 magnetization 1.9999990
augmentation part 2.4511051 magnetization 0.0648939
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3216
0.8919 1.7514
free energy = -0.112311514249E+03 energy without entropy= -0.112317312154E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 4) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.1304857E-04 (-0.7933336E-05)
number of electron 53.9999989 magnetization 1.9999990
augmentation part 2.4512176 magnetization 0.0648903
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2694
2.1811 0.8957 0.7313
free energy = -0.112311527298E+03 energy without entropy= -0.112317325203E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 5) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.2959563E-04 (-0.1513154E-05)
number of electron 53.9999989 magnetization 1.9999991
augmentation part 2.4511854 magnetization 0.0648910
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2403
2.3218 0.9932 0.9932 0.6532
free energy = -0.112311556893E+03 energy without entropy= -0.112317354799E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 6) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1986744E-04 (-0.7239303E-06)
number of electron 53.9999989 magnetization 1.9999991
augmentation part 2.4511182 magnetization 0.0648996
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2162
2.5119 1.1262 1.1262 0.6583 0.6583
free energy = -0.112311576761E+03 energy without entropy= -0.112317374666E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 7) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.8155221E-05 (-0.1081794E-06)
number of electron 53.9999989 magnetization 1.9999991
augmentation part 2.4511182 magnetization 0.0648996
free energy = -0.112311584916E+03 energy without entropy= -0.112317382821E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.0426 2 -59.0175 3 -58.9042 4 -59.6393 5 -59.6379
6 -59.7512 7 -42.8192 8 -42.3447 9 -42.3193 10 -41.9122
11 -41.9927 12 -41.8631 13 -41.8770 14 -41.8591 15 -41.9490
16 -41.9746 17 -42.0665 18 -41.9821 19 -80.4615 20 -80.5055
21 -80.5701
E-fermi : -4.4032 XC(G=0): -0.2774 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.6125 1.00000
2 -25.0333 1.00000
3 -24.9694 1.00000
4 -18.9862 1.00000
5 -17.3400 1.00000
6 -16.8120 1.00000
7 -16.5683 1.00000
8 -14.1350 1.00000
9 -13.2298 1.00000
10 -11.9957 1.00000
11 -11.7363 1.00000
12 -11.2866 1.00000
13 -11.1298 1.00000
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16 -10.6840 1.00000
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18 -10.4597 1.00000
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26 -6.4190 1.00000
27 -5.4476 1.00000
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spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4991 1.00000
2 -24.9196 1.00000
3 -24.8608 1.00000
4 -18.5882 1.00000
5 -17.3043 1.00000
6 -16.7821 1.00000
7 -16.5410 1.00000
8 -13.6592 1.00000
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15 -10.8003 1.00000
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20 -8.0790 1.00000
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22 -7.2642 1.00000
23 -7.1343 1.00000
24 -6.8471 1.00000
25 -6.8190 1.00000
26 -6.3622 1.00000
27 -2.9373 -0.00000
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29 -0.8043 -0.00000
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32 -0.1970 -0.00000
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48 0.6293 -0.00000
49 0.6455 -0.00000
50 0.6715 -0.00000
51 0.7043 -0.00000
52 0.7071 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.689 27.477 0.001 0.002 0.002 0.002 0.003 0.003
27.477 38.351 0.001 0.002 0.002 0.002 0.004 0.004
0.001 0.001 4.367 0.003 0.000 8.147 0.005 0.000
0.002 0.002 0.003 4.369 0.000 0.005 8.151 0.000
0.002 0.002 0.000 0.000 4.365 0.000 0.000 8.144
0.002 0.002 8.147 0.005 0.000 15.209 0.009 0.000
0.003 0.004 0.005 8.151 0.000 0.009 15.217 0.000
0.003 0.004 0.000 0.000 8.144 0.000 0.000 15.203
pseudopotential strength for first ion, spin component: 2
19.619 27.380 -0.012 -0.019 -0.001 -0.022 -0.036 -0.002
27.380 38.217 -0.016 -0.026 -0.001 -0.031 -0.050 -0.003
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-0.036 -0.050 -0.009 8.084 -0.002 -0.017 15.093 -0.004
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total augmentation occupancy for first ion, spin component: 1
10.166 -5.303 -1.718 -2.475 -0.158 0.625 0.888 0.052
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0.052 -0.025 0.157 0.123 -1.771 -0.061 -0.044 0.600
total augmentation occupancy for first ion, spin component: 2
0.597 -0.397 -0.011 -0.032 -0.007 -0.013 -0.018 -0.001
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-0.001 -0.002 0.001 -0.000 -0.048 -0.002 -0.001 0.019
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1590.82256 1401.87639 247.77723 172.79202 -400.43088 -286.83659
Hartree 2094.23257 1945.77227 1110.43185 92.45466 -325.32116 -233.54078
E(xc) -214.37618 -214.26748 -215.10193 0.36062 0.00706 0.09723
Local -4239.81945 -3903.49603 -1943.54181 -255.02586 723.08931 517.52353
n-local -86.69270 -90.41970 -95.94144 1.03755 -1.54359 -3.59019
augment 13.43448 14.23875 16.05274 -0.34659 0.23970 0.96706
Kinetic 838.12876 842.53556 876.08456 -11.05222 3.92274 5.26121
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.3258163 -2.8160963 -3.2946607 0.2201884 -0.0368183 -0.1185309
in kB -0.4440456 -0.3759905 -0.4398859 0.0293984 -0.0049158 -0.0158256
external PRESSURE = -0.4199740 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.343E+02 -.616E+02 -.121E+03 0.340E+02 0.622E+02 0.122E+03 0.251E+00 -.603E+00 -.105E+01 -.600E-03 -.135E-03 0.510E-03
0.497E+02 0.115E+03 0.108E+02 -.496E+02 -.118E+03 -.950E+01 -.110E+00 0.280E+01 -.140E+01 0.143E-03 0.468E-03 0.393E-03
-.300E+02 -.794E+02 -.281E+02 0.306E+02 0.810E+02 0.283E+02 -.528E+00 -.145E+01 -.181E+00 -.911E-03 -.155E-02 -.254E-03
0.153E+03 0.115E+03 -.803E+02 -.159E+03 -.118E+03 0.822E+02 0.606E+01 0.239E+01 -.204E+01 0.715E-04 -.334E-03 0.606E-03
-.174E+03 -.107E+03 0.499E+02 0.179E+03 0.111E+03 -.517E+02 -.479E+01 -.465E+01 0.176E+01 0.561E-03 0.669E-03 -.528E-03
0.133E+03 -.159E+03 -.198E+02 -.137E+03 0.164E+03 0.214E+02 0.432E+01 -.512E+01 -.165E+01 0.984E-03 -.693E-03 -.820E-04
0.345E+02 0.247E+02 0.391E+02 -.379E+02 -.267E+02 -.434E+02 0.339E+01 0.207E+01 0.423E+01 -.262E-04 0.105E-04 0.666E-04
0.505E+01 -.521E+02 0.262E+02 -.563E+01 0.566E+02 -.291E+02 0.575E+00 -.458E+01 0.285E+01 -.129E-03 -.938E-04 -.161E-04
-.304E+02 -.911E+01 -.466E+02 0.335E+02 0.943E+01 0.512E+02 -.319E+01 -.310E+00 -.459E+01 -.419E-04 -.134E-03 0.129E-03
0.109E+02 0.751E+02 -.324E+02 -.104E+02 -.805E+02 0.344E+02 -.537E+00 0.533E+01 -.199E+01 -.279E-04 0.972E-04 0.730E-04
0.419E+02 -.173E+02 -.633E+02 -.438E+02 0.205E+02 0.675E+02 0.193E+01 -.321E+01 -.413E+01 -.417E-04 -.157E-03 0.316E-04
0.638E+02 0.230E+02 0.379E+02 -.675E+02 -.231E+02 -.421E+02 0.371E+01 0.520E-01 0.419E+01 -.599E-05 -.467E-04 0.218E-03
-.801E+02 0.161E+02 0.863E+01 0.852E+02 -.185E+02 -.886E+01 -.513E+01 0.241E+01 0.228E+00 -.145E-04 0.293E-04 -.999E-04
-.144E+02 -.391E+02 0.663E+02 0.133E+02 0.414E+02 -.713E+02 0.108E+01 -.233E+01 0.500E+01 0.137E-03 -.956E-04 0.135E-03
-.301E+02 -.599E+02 -.395E+02 0.303E+02 0.639E+02 0.434E+02 -.166E+00 -.397E+01 -.389E+01 -.127E-04 0.511E-04 0.152E-04
0.787E+02 -.134E+01 0.336E+01 -.840E+02 -.454E+00 -.365E+01 0.530E+01 0.178E+01 0.290E+00 -.106E-03 -.157E-03 0.916E-04
0.784E+01 -.453E+02 -.632E+02 -.683E+01 0.471E+02 0.684E+02 -.100E+01 -.176E+01 -.522E+01 0.107E-03 0.170E-04 0.274E-03
0.104E+02 -.697E+02 0.394E+02 -.982E+01 0.741E+02 -.430E+02 -.584E+00 -.438E+01 0.353E+01 0.106E-03 -.298E-04 0.552E-04
-.887E+02 0.189E+03 -.370E+02 0.115E+03 -.209E+03 0.295E+02 -.267E+02 0.207E+02 0.753E+01 -.578E-03 -.279E-02 0.124E-02
-.141E+03 0.127E+03 0.495E+02 0.144E+03 -.160E+03 -.568E+02 -.319E+01 0.334E+02 0.732E+01 0.270E-02 0.243E-04 0.465E-02
0.563E+02 -.361E+02 0.160E+03 -.532E+02 0.230E+02 -.189E+03 -.305E+01 0.130E+02 0.293E+02 0.219E-02 0.295E-02 -.246E-02
-----------------------------------------------------------------------------------------------
0.224E+02 -.516E+02 -.401E+02 0.000E+00 0.000E+00 -.284E-13 -.224E+02 0.516E+02 0.401E+02 0.451E-02 -.189E-02 0.505E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.37965 9.68813 10.74992 -0.062570 -0.029573 -0.037313
23.59227 9.89989 9.28303 -0.058137 -0.111044 -0.062141
24.15948 11.01841 9.64928 0.094791 0.141997 0.056986
4.62978 7.71869 11.47795 0.034000 -0.002390 -0.092039
8.76790 10.48895 9.66836 0.020160 0.034877 0.032532
4.38525 11.53987 10.21177 -0.025399 -0.055561 -0.020551
22.95620 9.52686 8.48435 -0.014146 -0.006288 0.000654
24.04626 11.95298 9.07480 -0.008225 -0.038574 0.011136
24.78488 11.08727 10.54723 -0.014495 0.012381 -0.005204
4.73132 6.69664 11.86232 -0.027096 -0.071850 0.052864
4.25593 8.36471 12.28842 -0.024765 0.025901 0.032416
3.89897 7.71430 10.65245 0.000462 0.044177 0.002628
9.76163 10.02039 9.62497 -0.004864 -0.017860 -0.000810
8.55118 10.94772 8.69101 -0.032689 0.028793 -0.005432
8.78790 11.27524 10.44262 -0.000897 0.015288 -0.035982
3.34320 11.18376 10.15712 0.036122 -0.004525 0.002616
4.59060 11.87802 11.24043 0.006040 0.021938 0.009486
4.50155 12.39097 9.52519 0.008837 0.030133 -0.004853
5.91567 8.12632 11.01506 0.047884 0.009623 0.019836
7.81460 9.47250 9.96825 -0.064262 -0.033108 0.023717
5.27119 10.49445 9.80645 0.089247 0.005664 0.019453
-----------------------------------------------------------------------------------
total drift: -0.007435 -0.006447 0.003917
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.3115849158 eV
energy without entropy= -112.3173828212 energy(sigma->0) = -112.31351755
d Force = 0.1379833E-03[-0.196E-03, 0.472E-03] d Energy = 0.1513094E-03-0.133E-04
d Force = 0.8678268E+00[ 0.871E+00, 0.865E+00] d Ewald = 0.8678276E+00-0.756E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 94( 1) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.9769167E-05 (-0.1664567E-02)
number of electron 53.9999987 magnetization 1.9999991
augmentation part 2.4511313 magnetization 0.0648527
free energy = -0.112311586530E+03 energy without entropy= -0.112317384435E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 94( 2) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.4477662E-04 (-0.4153429E-04)
number of electron 53.9999987 magnetization 1.9999991
augmentation part 2.4512885 magnetization 0.0648289
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8195
0.8195
free energy = -0.112311631306E+03 energy without entropy= -0.112317429212E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 94( 3) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.6183268E-05 (-0.9711289E-06)
number of electron 53.9999987 magnetization 1.9999991
augmentation part 2.4512885 magnetization 0.0648289
free energy = -0.112311637490E+03 energy without entropy= -0.112317435395E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.0417 2 -59.0186 3 -58.9040 4 -59.6394 5 -59.6382
6 -59.7516 7 -42.8207 8 -42.3474 9 -42.3213 10 -41.9087
11 -41.9892 12 -41.8623 13 -41.8767 14 -41.8577 15 -41.9499
16 -41.9769 17 -42.0663 18 -41.9811 19 -80.4628 20 -80.5042
21 -80.5730
E-fermi : -4.4020 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 -25.6144 1.00000
2 -25.0352 1.00000
3 -24.9702 1.00000
4 -18.9835 1.00000
5 -17.3404 1.00000
6 -16.8130 1.00000
7 -16.5673 1.00000
8 -14.1375 1.00000
9 -13.2299 1.00000
10 -11.9973 1.00000
11 -11.7355 1.00000
12 -11.2868 1.00000
13 -11.1315 1.00000
14 -10.9018 1.00000
15 -10.8356 1.00000
16 -10.6840 1.00000
17 -10.6498 1.00000
18 -10.4584 1.00000
19 -10.3807 1.00000
20 -8.3856 1.00000
21 -7.6553 1.00000
22 -7.4142 1.00000
23 -7.2135 1.00000
24 -7.0469 1.00000
25 -6.9331 1.00000
26 -6.4195 1.00000
27 -5.4511 1.00000
28 -4.5703 1.00000
29 -1.0915 -0.00000
30 -0.5591 -0.00000
31 -0.3673 -0.00000
32 -0.3114 -0.00000
33 -0.0932 -0.00000
34 0.0141 -0.00000
35 0.0757 -0.00000
36 0.1728 -0.00000
37 0.1989 -0.00000
38 0.2251 -0.00000
39 0.2932 -0.00000
40 0.3262 -0.00000
41 0.3594 -0.00000
42 0.3902 -0.00000
43 0.4020 -0.00000
44 0.4717 -0.00000
45 0.5033 -0.00000
46 0.5130 -0.00000
47 0.5634 -0.00000
48 0.5729 -0.00000
49 0.6177 -0.00000
50 0.6223 -0.00000
51 0.6701 -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 -25.5011 1.00000
2 -24.9214 1.00000
3 -24.8619 1.00000
4 -18.5857 1.00000
5 -17.3046 1.00000
6 -16.7831 1.00000
7 -16.5400 1.00000
8 -13.6615 1.00000
9 -13.1100 1.00000
10 -11.9251 1.00000
11 -11.6635 1.00000
12 -11.0280 1.00000
13 -10.9713 1.00000
14 -10.8752 1.00000
15 -10.8000 1.00000
16 -10.6625 1.00000
17 -10.6257 1.00000
18 -10.3549 1.00000
19 -10.1364 1.00000
20 -8.0789 1.00000
21 -7.5816 1.00000
22 -7.2652 1.00000
23 -7.1342 1.00000
24 -6.8448 1.00000
25 -6.8203 1.00000
26 -6.3627 1.00000
27 -2.9392 -0.00000
28 -2.8816 -0.00000
29 -0.8074 -0.00000
30 -0.4771 -0.00000
31 -0.2479 -0.00000
32 -0.1901 -0.00000
33 -0.0490 -0.00000
34 0.1166 -0.00000
35 0.1747 -0.00000
36 0.1828 -0.00000
37 0.2810 -0.00000
38 0.3022 -0.00000
39 0.3363 -0.00000
40 0.3789 -0.00000
41 0.4225 -0.00000
42 0.4429 -0.00000
43 0.4807 -0.00000
44 0.5288 -0.00000
45 0.5417 -0.00000
46 0.5724 -0.00000
47 0.5937 -0.00000
48 0.6249 -0.00000
49 0.6458 -0.00000
50 0.6711 -0.00000
51 0.7008 -0.00000
52 0.7084 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.689 27.477 0.001 0.002 0.002 0.002 0.003 0.003
27.477 38.351 0.001 0.002 0.002 0.002 0.004 0.004
0.001 0.001 4.367 0.003 0.000 8.147 0.005 0.000
0.002 0.002 0.003 4.369 0.000 0.005 8.151 0.000
0.002 0.002 0.000 0.000 4.365 0.000 0.000 8.144
0.002 0.002 8.147 0.005 0.000 15.209 0.009 0.000
0.003 0.004 0.005 8.151 0.000 0.009 15.217 0.000
0.003 0.004 0.000 0.000 8.144 0.000 0.000 15.203
pseudopotential strength for first ion, spin component: 2
19.619 27.380 -0.012 -0.019 -0.001 -0.022 -0.036 -0.002
27.380 38.217 -0.016 -0.026 -0.001 -0.031 -0.050 -0.003
-0.012 -0.016 4.339 -0.005 -0.002 8.095 -0.009 -0.003
-0.019 -0.026 -0.005 4.333 -0.001 -0.009 8.084 -0.002
-0.001 -0.001 -0.002 -0.001 4.341 -0.003 -0.002 8.100
-0.022 -0.031 8.095 -0.009 -0.003 15.113 -0.017 -0.005
-0.036 -0.050 -0.009 8.084 -0.002 -0.017 15.093 -0.004
-0.002 -0.003 -0.003 -0.002 8.100 -0.005 -0.004 15.122
total augmentation occupancy for first ion, spin component: 1
10.175 -5.308 -1.718 -2.477 -0.164 0.625 0.888 0.054
-5.308 3.092 1.163 1.670 0.097 -0.374 -0.525 -0.027
-1.718 1.163 5.006 -1.051 -0.362 -1.592 0.428 0.158
-2.477 1.670 -1.051 3.350 -0.320 0.428 -0.932 0.122
-0.164 0.097 -0.362 -0.320 5.468 0.158 0.122 -1.773
0.625 -0.374 -1.592 0.428 0.158 0.537 -0.155 -0.061
0.888 -0.525 0.428 -0.932 0.122 -0.155 0.294 -0.044
0.054 -0.027 0.158 0.122 -1.773 -0.061 -0.044 0.600
total augmentation occupancy for first ion, spin component: 2
0.598 -0.397 -0.011 -0.032 -0.008 -0.013 -0.018 -0.001
-0.397 0.363 0.162 0.273 0.035 -0.008 -0.015 -0.002
-0.011 0.162 0.274 0.259 0.030 -0.055 -0.009 0.001
-0.032 0.273 0.259 0.528 0.046 -0.010 -0.060 -0.000
-0.008 0.035 0.030 0.046 0.121 0.000 -0.001 -0.048
-0.013 -0.008 -0.055 -0.010 0.000 0.017 -0.004 -0.002
-0.018 -0.015 -0.009 -0.060 -0.001 -0.004 0.011 -0.001
-0.001 -0.002 0.001 -0.000 -0.048 -0.002 -0.001 0.019
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1590.94432 1401.97407 247.81292 172.61019 -400.37786 -286.85960
Hartree 2094.30283 1945.87534 1110.51509 92.38770 -325.23928 -233.61420
E(xc) -214.37702 -214.26836 -215.10242 0.36049 0.00760 0.09709
Local -4239.99778 -3903.71656 -1943.65976 -254.79565 722.94655 517.63333
n-local -86.68477 -90.40724 -95.94114 1.03562 -1.54605 -3.58874
augment 13.43600 14.24068 16.05655 -0.34654 0.23934 0.96603
Kinetic 838.12839 842.52909 876.09009 -11.04511 3.91566 5.25700
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.3038849 -2.8288401 -3.2845274 0.2067008 -0.0540421 -0.1090925
in kB -0.4411175 -0.3776920 -0.4385329 0.0275976 -0.0072154 -0.0145655
external PRESSURE = -0.4191141 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.344E+02 -.617E+02 -.121E+03 0.341E+02 0.622E+02 0.122E+03 0.264E+00 -.598E+00 -.104E+01 0.241E-02 0.123E-02 0.119E-02
0.496E+02 0.115E+03 0.108E+02 -.495E+02 -.118E+03 -.941E+01 -.105E+00 0.281E+01 -.139E+01 0.326E-02 0.413E-02 0.179E-02
-.299E+02 -.793E+02 -.280E+02 0.305E+02 0.809E+02 0.283E+02 -.532E+00 -.146E+01 -.183E+00 -.158E-02 -.433E-02 -.181E-02
0.153E+03 0.115E+03 -.803E+02 -.159E+03 -.118E+03 0.823E+02 0.606E+01 0.238E+01 -.203E+01 -.348E-02 -.419E-02 0.201E-02
-.174E+03 -.107E+03 0.498E+02 0.179E+03 0.111E+03 -.515E+02 -.479E+01 -.466E+01 0.175E+01 -.557E-03 0.956E-03 -.269E-02
0.133E+03 -.159E+03 -.198E+02 -.137E+03 0.164E+03 0.214E+02 0.433E+01 -.512E+01 -.165E+01 0.513E-03 0.443E-02 -.186E-02
0.345E+02 0.246E+02 0.392E+02 -.379E+02 -.267E+02 -.434E+02 0.339E+01 0.207E+01 0.423E+01 -.203E-04 0.893E-04 -.122E-03
0.504E+01 -.521E+02 0.263E+02 -.563E+01 0.566E+02 -.291E+02 0.574E+00 -.459E+01 0.285E+01 -.738E-04 -.223E-03 -.768E-04
-.304E+02 -.909E+01 -.466E+02 0.336E+02 0.941E+01 0.512E+02 -.319E+01 -.307E+00 -.459E+01 0.108E-03 -.195E-03 0.217E-03
0.109E+02 0.751E+02 -.324E+02 -.104E+02 -.805E+02 0.344E+02 -.535E+00 0.533E+01 -.199E+01 -.522E-03 0.375E-03 -.462E-03
0.418E+02 -.173E+02 -.633E+02 -.438E+02 0.205E+02 0.674E+02 0.193E+01 -.321E+01 -.413E+01 -.292E-03 -.167E-02 -.547E-03
0.638E+02 0.231E+02 0.379E+02 -.675E+02 -.231E+02 -.421E+02 0.371E+01 0.566E-01 0.419E+01 0.131E-04 -.557E-03 0.895E-03
-.801E+02 0.161E+02 0.860E+01 0.852E+02 -.185E+02 -.882E+01 -.513E+01 0.241E+01 0.226E+00 -.241E-03 0.326E-03 -.555E-03
-.145E+02 -.391E+02 0.663E+02 0.133E+02 0.415E+02 -.713E+02 0.108E+01 -.233E+01 0.500E+01 -.533E-03 -.425E-03 0.538E-03
-.301E+02 -.599E+02 -.396E+02 0.303E+02 0.639E+02 0.434E+02 -.164E+00 -.397E+01 -.389E+01 0.308E-03 0.423E-03 -.838E-03
0.787E+02 -.137E+01 0.336E+01 -.840E+02 -.419E+00 -.364E+01 0.530E+01 0.178E+01 0.290E+00 -.353E-03 0.414E-05 -.296E-03
0.782E+01 -.453E+02 -.632E+02 -.681E+01 0.471E+02 0.684E+02 -.100E+01 -.176E+01 -.522E+01 -.927E-04 0.982E-03 0.350E-04
0.104E+02 -.697E+02 0.394E+02 -.980E+01 0.741E+02 -.430E+02 -.584E+00 -.438E+01 0.353E+01 0.146E-03 0.277E-03 -.143E-03
-.887E+02 0.189E+03 -.371E+02 0.116E+03 -.209E+03 0.296E+02 -.268E+02 0.208E+02 0.751E+01 -.646E-02 -.138E-01 0.545E-02
-.141E+03 0.127E+03 0.498E+02 0.144E+03 -.160E+03 -.571E+02 -.318E+01 0.333E+02 0.736E+01 0.172E-01 0.333E-02 0.243E-01
0.565E+02 -.361E+02 0.160E+03 -.534E+02 0.230E+02 -.189E+03 -.302E+01 0.131E+02 0.293E+02 0.130E-01 0.199E-01 -.156E-01
-----------------------------------------------------------------------------------------------
0.223E+02 -.516E+02 -.401E+02 0.284E-13 -.320E-13 0.853E-13 -.224E+02 0.516E+02 0.401E+02 0.228E-01 0.110E-01 0.115E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.37941 9.68812 10.74925 -0.052906 -0.028972 -0.029688
23.59216 9.89955 9.28319 -0.041898 -0.078334 -0.052274
24.15944 11.01876 9.64929 0.079198 0.106163 0.046473
4.63000 7.71911 11.47785 0.029115 -0.005947 -0.080990
8.76798 10.48903 9.66845 0.017236 0.029613 0.029340
4.38518 11.53958 10.21181 -0.022432 -0.048121 -0.018609
22.95631 9.52701 8.48432 -0.018217 -0.009492 -0.003363
24.04638 11.95305 9.07480 -0.009885 -0.033908 0.007367
24.78478 11.08710 10.54692 -0.009240 0.014852 0.002868
4.73136 6.69689 11.86254 -0.025935 -0.065425 0.051170
4.25614 8.36538 12.28869 -0.021920 0.019346 0.021494
3.89916 7.71397 10.65232 0.000746 0.047575 0.003818
9.76167 10.02017 9.62546 -0.006968 -0.016735 -0.000293
8.55196 10.94806 8.69087 -0.032026 0.028166 -0.000223
8.78750 11.27479 10.44326 -0.000637 0.016000 -0.037802
3.34313 11.18418 10.15722 0.030086 -0.008093 0.002416
4.59083 11.87755 11.24047 0.005006 0.022787 0.009592
4.50160 12.39085 9.52535 0.010348 0.028024 -0.004588
5.91581 8.12661 11.01491 0.044764 0.002484 0.020880
7.81410 9.47246 9.96724 -0.057557 -0.030137 0.022787
5.27053 10.49383 9.80680 0.083121 0.010152 0.009625
-----------------------------------------------------------------------------------
total drift: -0.005577 -0.006122 0.007201
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.3116374897 eV
energy without entropy= -112.3174353950 energy(sigma->0) = -112.31357012
d Force = 0.2776391E-04[-0.188E-05, 0.574E-04] d Energy = 0.5257384E-04-0.248E-04
d Force =-0.2551141E+00[-0.255E+00,-0.255E+00] d Ewald =-0.2551141E+00 0.359E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 95( 1) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.3733437E-03 (-0.1741509E-01)
number of electron 53.9999997 magnetization 1.9999991
augmentation part 2.4507798 magnetization 0.0649278
free energy = -0.112312004650E+03 energy without entropy= -0.112317802555E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 95( 2) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.3336143E-03 (-0.4058012E-03)
number of electron 53.9999997 magnetization 1.9999991
augmentation part 2.4505093 magnetization 0.0649675
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8155
0.8155
free energy = -0.112312338264E+03 energy without entropy= -0.112318136170E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 95( 3) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.1362017E-04 (-0.8653968E-05)
number of electron 53.9999997 magnetization 1.9999991
augmentation part 2.4506730 magnetization 0.0649524
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1431
0.8859 1.4003
free energy = -0.112312351885E+03 energy without entropy= -0.112318149790E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 95( 4) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) : 0.8627505E-05 (-0.3691842E-05)
number of electron 53.9999997 magnetization 1.9999991
augmentation part 2.4506730 magnetization 0.0649524
free energy = -0.112312343257E+03 energy without entropy= -0.112318141162E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.0417 2 -59.0197 3 -58.9068 4 -59.6392 5 -59.6368
6 -59.7533 7 -42.8258 8 -42.3467 9 -42.3234 10 -41.9090
11 -41.9883 12 -41.8695 13 -41.8794 14 -41.8584 15 -41.9544
16 -41.9785 17 -42.0619 18 -41.9790 19 -80.4622 20 -80.5036
21 -80.5711
E-fermi : -4.4017 XC(G=0): -0.2822 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.6099 1.00000
2 -25.0290 1.00000
3 -24.9680 1.00000
4 -18.9799 1.00000
5 -17.3396 1.00000
6 -16.8119 1.00000
7 -16.5692 1.00000
8 -14.1406 1.00000
9 -13.2295 1.00000
10 -11.9942 1.00000
11 -11.7363 1.00000
12 -11.2834 1.00000
13 -11.1266 1.00000
14 -10.9005 1.00000
15 -10.8327 1.00000
16 -10.6812 1.00000
17 -10.6503 1.00000
18 -10.4645 1.00000
19 -10.3793 1.00000
20 -8.3857 1.00000
21 -7.6571 1.00000
22 -7.4136 1.00000
23 -7.2155 1.00000
24 -7.0442 1.00000
25 -6.9313 1.00000
26 -6.4210 1.00000
27 -5.4477 1.00000
28 -4.5701 1.00000
29 -1.0963 -0.00000
30 -0.5602 -0.00000
31 -0.3704 -0.00000
32 -0.3043 -0.00000
33 -0.0923 -0.00000
34 0.0164 -0.00000
35 0.0858 -0.00000
36 0.1652 -0.00000
37 0.2073 -0.00000
38 0.2256 -0.00000
39 0.2904 -0.00000
40 0.3282 -0.00000
41 0.3560 -0.00000
42 0.3826 -0.00000
43 0.3982 -0.00000
44 0.4788 -0.00000
45 0.5013 -0.00000
46 0.5181 -0.00000
47 0.5607 -0.00000
48 0.5714 -0.00000
49 0.6108 -0.00000
50 0.6280 -0.00000
51 0.6668 -0.00000
52 0.6857 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4965 1.00000
2 -24.9151 1.00000
3 -24.8595 1.00000
4 -18.5817 1.00000
5 -17.3039 1.00000
6 -16.7821 1.00000
7 -16.5420 1.00000
8 -13.6640 1.00000
9 -13.1097 1.00000
10 -11.9219 1.00000
11 -11.6644 1.00000
12 -11.0232 1.00000
13 -10.9682 1.00000
14 -10.8737 1.00000
15 -10.7976 1.00000
16 -10.6602 1.00000
17 -10.6254 1.00000
18 -10.3534 1.00000
19 -10.1435 1.00000
20 -8.0792 1.00000
21 -7.5833 1.00000
22 -7.2647 1.00000
23 -7.1354 1.00000
24 -6.8422 1.00000
25 -6.8186 1.00000
26 -6.3641 1.00000
27 -2.9351 -0.00000
28 -2.8820 -0.00000
29 -0.8124 -0.00000
30 -0.4758 -0.00000
31 -0.2462 -0.00000
32 -0.1916 -0.00000
33 -0.0500 -0.00000
34 0.1150 -0.00000
35 0.1712 -0.00000
36 0.1798 -0.00000
37 0.2827 -0.00000
38 0.2966 -0.00000
39 0.3362 -0.00000
40 0.3815 -0.00000
41 0.4266 -0.00000
42 0.4519 -0.00000
43 0.4773 -0.00000
44 0.5256 -0.00000
45 0.5373 -0.00000
46 0.5680 -0.00000
47 0.5962 -0.00000
48 0.6196 -0.00000
49 0.6470 -0.00000
50 0.6703 -0.00000
51 0.6924 -0.00000
52 0.7140 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.689 27.477 0.001 0.002 0.002 0.002 0.003 0.003
27.477 38.351 0.001 0.002 0.002 0.002 0.004 0.004
0.001 0.001 4.367 0.003 0.000 8.147 0.005 0.000
0.002 0.002 0.003 4.369 0.000 0.005 8.151 0.000
0.002 0.002 0.000 0.000 4.365 0.000 0.000 8.144
0.002 0.002 8.147 0.005 0.000 15.209 0.009 0.000
0.003 0.004 0.005 8.151 0.000 0.009 15.217 0.000
0.003 0.004 0.000 0.000 8.144 0.000 0.000 15.203
pseudopotential strength for first ion, spin component: 2
19.619 27.380 -0.012 -0.019 -0.001 -0.022 -0.036 -0.002
27.380 38.217 -0.016 -0.026 -0.001 -0.031 -0.049 -0.003
-0.012 -0.016 4.339 -0.005 -0.002 8.095 -0.009 -0.003
-0.019 -0.026 -0.005 4.333 -0.001 -0.009 8.084 -0.002
-0.001 -0.001 -0.002 -0.001 4.341 -0.003 -0.002 8.100
-0.022 -0.031 8.095 -0.009 -0.003 15.113 -0.017 -0.005
-0.036 -0.049 -0.009 8.084 -0.002 -0.017 15.093 -0.004
-0.002 -0.003 -0.003 -0.002 8.100 -0.005 -0.004 15.121
total augmentation occupancy for first ion, spin component: 1
10.166 -5.303 -1.716 -2.477 -0.150 0.624 0.888 0.049
-5.303 3.089 1.161 1.670 0.088 -0.373 -0.525 -0.024
-1.716 1.161 5.003 -1.049 -0.360 -1.591 0.427 0.157
-2.477 1.670 -1.049 3.348 -0.321 0.428 -0.931 0.123
-0.150 0.088 -0.360 -0.321 5.460 0.157 0.122 -1.770
0.624 -0.373 -1.591 0.428 0.157 0.537 -0.155 -0.061
0.888 -0.525 0.427 -0.931 0.122 -0.155 0.294 -0.044
0.049 -0.024 0.157 0.123 -1.770 -0.061 -0.044 0.599
total augmentation occupancy for first ion, spin component: 2
0.597 -0.397 -0.011 -0.032 -0.007 -0.013 -0.018 -0.001
-0.397 0.363 0.162 0.273 0.034 -0.008 -0.015 -0.002
-0.011 0.162 0.273 0.259 0.029 -0.055 -0.009 0.001
-0.032 0.273 0.259 0.528 0.045 -0.010 -0.060 -0.000
-0.007 0.034 0.029 0.045 0.120 0.000 -0.001 -0.048
-0.013 -0.008 -0.055 -0.010 0.000 0.017 -0.004 -0.002
-0.018 -0.015 -0.009 -0.060 -0.001 -0.004 0.011 -0.001
-0.001 -0.002 0.001 -0.000 -0.048 -0.002 -0.001 0.019
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1590.93604 1401.39939 247.52672 172.75852 -400.93012 -286.53993
Hartree 2094.16480 1945.59683 1110.11114 92.54243 -325.57561 -233.33910
E(xc) -214.36523 -214.25816 -215.09205 0.36001 0.00583 0.09747
Local -4239.80948 -3902.93578 -1942.95965 -255.12534 723.78974 517.03130
n-local -86.68127 -90.40830 -95.93227 1.03650 -1.54699 -3.59875
augment 13.43371 14.24018 16.05117 -0.34506 0.24272 0.96829
Kinetic 838.02594 842.48698 876.06388 -11.03875 3.96722 5.26664
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.3513455 -2.9347098 -3.2869227 0.1883095 -0.0472122 -0.1140925
in kB -0.4474541 -0.3918271 -0.4388528 0.0251421 -0.0063035 -0.0152330
external PRESSURE = -0.4260447 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.340E+02 -.616E+02 -.121E+03 0.337E+02 0.621E+02 0.122E+03 0.235E+00 -.600E+00 -.105E+01 0.157E-02 -.744E-03 -.228E-03
0.496E+02 0.115E+03 0.109E+02 -.495E+02 -.118E+03 -.951E+01 -.947E-01 0.281E+01 -.138E+01 -.128E-02 -.112E-02 -.409E-03
-.300E+02 -.791E+02 -.281E+02 0.306E+02 0.806E+02 0.284E+02 -.559E+00 -.148E+01 -.204E+00 -.349E-03 0.338E-03 0.469E-03
0.153E+03 0.115E+03 -.800E+02 -.159E+03 -.118E+03 0.820E+02 0.606E+01 0.240E+01 -.201E+01 0.123E-03 0.663E-03 -.247E-03
-.174E+03 -.107E+03 0.501E+02 0.179E+03 0.111E+03 -.518E+02 -.480E+01 -.465E+01 0.177E+01 0.660E-04 -.670E-03 0.137E-02
0.133E+03 -.158E+03 -.198E+02 -.137E+03 0.163E+03 0.214E+02 0.435E+01 -.510E+01 -.164E+01 -.275E-02 0.243E-02 0.141E-02
0.346E+02 0.247E+02 0.391E+02 -.380E+02 -.267E+02 -.434E+02 0.340E+01 0.207E+01 0.423E+01 -.237E-03 -.239E-03 -.151E-03
0.510E+01 -.521E+02 0.263E+02 -.569E+01 0.566E+02 -.291E+02 0.583E+00 -.459E+01 0.285E+01 -.951E-04 0.449E-03 -.177E-03
-.303E+02 -.911E+01 -.466E+02 0.335E+02 0.943E+01 0.512E+02 -.319E+01 -.311E+00 -.460E+01 0.140E-03 0.524E-04 0.289E-03
0.109E+02 0.750E+02 -.324E+02 -.104E+02 -.804E+02 0.344E+02 -.535E+00 0.532E+01 -.200E+01 0.491E-04 0.595E-03 0.185E-04
0.419E+02 -.173E+02 -.633E+02 -.438E+02 0.205E+02 0.674E+02 0.193E+01 -.321E+01 -.413E+01 -.260E-04 0.187E-03 -.291E-03
0.639E+02 0.229E+02 0.379E+02 -.676E+02 -.229E+02 -.421E+02 0.372E+01 0.399E-01 0.419E+01 -.286E-04 0.126E-03 0.205E-05
-.801E+02 0.161E+02 0.871E+01 0.852E+02 -.185E+02 -.894E+01 -.513E+01 0.241E+01 0.234E+00 -.292E-03 0.158E-03 0.228E-03
-.143E+02 -.391E+02 0.663E+02 0.132E+02 0.414E+02 -.714E+02 0.109E+01 -.233E+01 0.500E+01 0.896E-03 0.926E-04 0.289E-03
-.302E+02 -.600E+02 -.394E+02 0.303E+02 0.640E+02 0.433E+02 -.170E+00 -.399E+01 -.388E+01 -.329E-03 -.540E-03 0.270E-03
0.787E+02 -.126E+01 0.336E+01 -.840E+02 -.539E+00 -.365E+01 0.530E+01 0.179E+01 0.289E+00 -.898E-03 0.291E-03 0.205E-03
0.787E+01 -.453E+02 -.631E+02 -.686E+01 0.471E+02 0.683E+02 -.100E+01 -.177E+01 -.521E+01 -.120E-03 0.105E-03 0.345E-03
0.104E+02 -.696E+02 0.394E+02 -.984E+01 0.740E+02 -.429E+02 -.586E+00 -.437E+01 0.353E+01 -.220E-03 0.354E-03 0.353E-04
-.886E+02 0.189E+03 -.370E+02 0.115E+03 -.209E+03 0.295E+02 -.268E+02 0.207E+02 0.750E+01 -.125E-02 0.157E-03 -.299E-02
-.141E+03 0.127E+03 0.491E+02 0.144E+03 -.160E+03 -.563E+02 -.324E+01 0.334E+02 0.725E+01 -.174E-02 0.290E-02 -.735E-02
0.561E+02 -.364E+02 0.160E+03 -.528E+02 0.235E+02 -.189E+03 -.316E+01 0.129E+02 0.293E+02 -.575E-02 -.659E-02 0.258E-02
-----------------------------------------------------------------------------------------------
0.226E+02 -.515E+02 -.401E+02 -.213E-13 0.817E-13 0.284E-13 -.226E+02 0.515E+02 0.401E+02 -.125E-01 -.100E-02 -.434E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.37957 9.68785 10.75093 -0.064935 -0.024749 -0.037785
23.59205 9.89972 9.28216 -0.007241 -0.039459 -0.015677
24.16042 11.01885 9.64977 0.045120 0.061197 0.023810
4.62963 7.71780 11.47729 0.041344 -0.002139 -0.056621
8.76794 10.48910 9.66850 0.004813 0.021031 0.017667
4.38514 11.53991 10.21148 0.001923 -0.042186 -0.015874
22.95579 9.52646 8.48440 -0.021429 -0.006837 -0.012860
24.04590 11.95249 9.07488 -0.004639 -0.025208 0.008356
24.78498 11.08777 10.54789 -0.009030 0.010232 -0.000526
4.73097 6.69543 11.86244 -0.030047 -0.056809 0.039788
4.25528 8.36359 12.28811 -0.018359 0.022413 0.030431
3.89861 7.71546 10.65275 -0.004552 0.035295 -0.014321
9.76149 10.02066 9.62400 -0.001292 -0.019118 -0.000712
8.54927 10.94733 8.69128 -0.030383 0.024091 -0.006137
8.78869 11.27631 10.44093 -0.001239 0.023008 -0.017571
3.34367 11.18283 10.15695 0.032364 -0.008066 -0.000031
4.59019 11.87919 11.24045 0.004535 0.012077 -0.004817
4.50156 12.39150 9.52483 0.002739 0.018632 0.002703
5.91588 8.12576 11.01559 0.040985 0.011397 0.014706
7.81499 9.47226 9.97051 -0.050644 -0.022674 0.012568
5.27340 10.49580 9.80586 0.069968 0.007872 0.032903
-----------------------------------------------------------------------------------
total drift: -0.017061 -0.010014 -0.003436
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.3123432571 eV
energy without entropy= -112.3181411624 energy(sigma->0) = -112.31427589
d Force = 0.7015689E-03[ 0.523E-03, 0.880E-03] d Energy = 0.7057674E-03-0.420E-05
d Force = 0.8691565E+00[ 0.873E+00, 0.865E+00] d Ewald = 0.8691577E+00-0.120E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000706 1 .order -0.000702 -0.000880 -0.000523
(g-gl).g = 0.495E-02 g.g = 0.392E-02 gl.gl = 0.474E-02
g(Force) = 0.392E-02 g(Stress)= 0.000E+00 ortho = 0.242E-04
gamma = 1.04508
trial = 0.22285
opt step = 0.54885 (harmonic = 0.54885) maximal distance =0.00805227
next E = -112.312721 (d E = -0.00108)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 96( 1) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.1984750E-03 (-0.3714429E-01)
number of electron 54.0000014 magnetization 1.9999991
augmentation part 2.4500918 magnetization 0.0650733
free energy = -0.112312153410E+03 energy without entropy= -0.112317951315E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 96( 2) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.6791584E-03 (-0.8422962E-03)
number of electron 54.0000014 magnetization 1.9999991
augmentation part 2.4497111 magnetization 0.0651370
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8487
0.8487
free energy = -0.112312832568E+03 energy without entropy= -0.112318630473E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 96( 3) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.2540786E-04 (-0.1745826E-04)
number of electron 54.0000014 magnetization 1.9999991
augmentation part 2.4499126 magnetization 0.0651204
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2035
0.8760 1.5309
free energy = -0.112312857976E+03 energy without entropy= -0.112318655881E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 96( 4) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) : 0.7120670E-05 (-0.8040107E-05)
number of electron 54.0000014 magnetization 1.9999991
augmentation part 2.4499126 magnetization 0.0651204
free energy = -0.112312850855E+03 energy without entropy= -0.112318648761E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.0431 2 -59.0215 3 -58.9103 4 -59.6387 5 -59.6350
6 -59.7559 7 -42.8342 8 -42.3462 9 -42.3264 10 -41.9074
11 -41.9873 12 -41.8790 13 -41.8836 14 -41.8586 15 -41.9613
16 -41.9820 17 -42.0558 18 -41.9751 19 -80.4620 20 -80.5030
21 -80.5683
E-fermi : -4.4017 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 -25.6035 1.00000
2 -25.0198 1.00000
3 -24.9650 1.00000
4 -18.9739 1.00000
5 -17.3387 1.00000
6 -16.8103 1.00000
7 -16.5720 1.00000
8 -14.1456 1.00000
9 -13.2290 1.00000
10 -11.9897 1.00000
11 -11.7376 1.00000
12 -11.2783 1.00000
13 -11.1195 1.00000
14 -10.8984 1.00000
15 -10.8287 1.00000
16 -10.6782 1.00000
17 -10.6496 1.00000
18 -10.4733 1.00000
19 -10.3772 1.00000
20 -8.3861 1.00000
21 -7.6598 1.00000
22 -7.4129 1.00000
23 -7.2182 1.00000
24 -7.0398 1.00000
25 -6.9290 1.00000
26 -6.4232 1.00000
27 -5.4426 1.00000
28 -4.5700 1.00000
29 -1.1035 -0.00000
30 -0.5611 -0.00000
31 -0.3728 -0.00000
32 -0.3005 -0.00000
33 -0.0910 -0.00000
34 0.0189 -0.00000
35 0.0868 -0.00000
36 0.1648 -0.00000
37 0.2107 -0.00000
38 0.2297 -0.00000
39 0.2938 -0.00000
40 0.3312 -0.00000
41 0.3539 -0.00000
42 0.3812 -0.00000
43 0.3999 -0.00000
44 0.4827 -0.00000
45 0.5028 -0.00000
46 0.5213 -0.00000
47 0.5645 -0.00000
48 0.5785 -0.00000
49 0.6137 -0.00000
50 0.6339 -0.00000
51 0.6662 -0.00000
52 0.6884 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4901 1.00000
2 -24.9059 1.00000
3 -24.8562 1.00000
4 -18.5753 1.00000
5 -17.3030 1.00000
6 -16.7805 1.00000
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13 -10.9636 1.00000
14 -10.8714 1.00000
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17 -10.6233 1.00000
18 -10.3512 1.00000
19 -10.1538 1.00000
20 -8.0797 1.00000
21 -7.5858 1.00000
22 -7.2641 1.00000
23 -7.1372 1.00000
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48 0.6207 -0.00000
49 0.6480 -0.00000
50 0.6746 -0.00000
51 0.6940 -0.00000
52 0.7178 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.689 27.477 0.001 0.002 0.002 0.001 0.003 0.003
27.477 38.351 0.001 0.002 0.002 0.002 0.004 0.004
0.001 0.001 4.367 0.003 0.000 8.147 0.005 0.000
0.002 0.002 0.003 4.369 0.000 0.005 8.151 0.000
0.002 0.002 0.000 0.000 4.365 0.000 0.000 8.144
0.001 0.002 8.147 0.005 0.000 15.209 0.009 0.000
0.003 0.004 0.005 8.151 0.000 0.009 15.216 0.000
0.003 0.004 0.000 0.000 8.144 0.000 0.000 15.203
pseudopotential strength for first ion, spin component: 2
19.619 27.380 -0.012 -0.019 -0.001 -0.022 -0.035 -0.002
27.380 38.216 -0.016 -0.026 -0.001 -0.031 -0.049 -0.002
-0.012 -0.016 4.339 -0.005 -0.001 8.095 -0.009 -0.003
-0.019 -0.026 -0.005 4.333 -0.001 -0.009 8.084 -0.002
-0.001 -0.001 -0.001 -0.001 4.341 -0.003 -0.002 8.100
-0.022 -0.031 8.095 -0.009 -0.003 15.112 -0.017 -0.005
-0.035 -0.049 -0.009 8.084 -0.002 -0.017 15.093 -0.004
-0.002 -0.002 -0.003 -0.002 8.100 -0.005 -0.004 15.121
total augmentation occupancy for first ion, spin component: 1
10.148 -5.292 -1.713 -2.476 -0.129 0.623 0.888 0.041
-5.292 3.083 1.159 1.669 0.075 -0.372 -0.525 -0.019
-1.713 1.159 4.997 -1.047 -0.356 -1.589 0.427 0.156
-2.476 1.669 -1.047 3.343 -0.324 0.427 -0.929 0.123
-0.129 0.075 -0.356 -0.324 5.448 0.155 0.123 -1.765
0.623 -0.372 -1.589 0.427 0.155 0.536 -0.155 -0.060
0.888 -0.525 0.427 -0.929 0.123 -0.155 0.293 -0.045
0.041 -0.019 0.156 0.123 -1.765 -0.060 -0.045 0.598
total augmentation occupancy for first ion, spin component: 2
0.597 -0.397 -0.012 -0.032 -0.007 -0.013 -0.018 -0.001
-0.397 0.363 0.162 0.274 0.033 -0.008 -0.015 -0.002
-0.012 0.162 0.272 0.259 0.028 -0.055 -0.009 0.001
-0.032 0.274 0.259 0.528 0.043 -0.010 -0.060 0.000
-0.007 0.033 0.028 0.043 0.120 0.000 -0.001 -0.048
-0.013 -0.008 -0.055 -0.010 0.000 0.017 -0.004 -0.002
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-0.001 -0.002 0.001 0.000 -0.048 -0.002 -0.001 0.019
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1590.91394 1400.55128 247.11140 172.97858 -401.73809 -286.07004
Hartree 2093.96563 1945.18397 1109.52624 92.76375 -326.06475 -232.93530
E(xc) -214.34775 -214.24289 -215.07639 0.35923 0.00345 0.09798
Local -4239.52647 -3901.77648 -1941.94261 -255.60297 725.02077 516.14756
n-local -86.67139 -90.40199 -95.91427 1.03801 -1.54551 -3.61184
augment 13.43086 14.23991 16.04380 -0.34289 0.24754 0.97163
Kinetic 837.87349 842.42462 876.02406 -11.02950 4.04103 5.28081
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.4175299 -3.0774360 -3.2836303 0.1642158 -0.0355464 -0.1191908
in kB -0.4562907 -0.4108832 -0.4384132 0.0219252 -0.0047460 -0.0159137
external PRESSURE = -0.4351957 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.334E+02 -.614E+02 -.122E+03 0.331E+02 0.620E+02 0.123E+03 0.189E+00 -.602E+00 -.105E+01 0.345E-02 -.121E-02 -.158E-03
0.495E+02 0.115E+03 0.111E+02 -.494E+02 -.118E+03 -.966E+01 -.798E-01 0.282E+01 -.137E+01 -.227E-02 -.241E-02 -.108E-02
-.301E+02 -.788E+02 -.282E+02 0.307E+02 0.803E+02 0.285E+02 -.599E+00 -.150E+01 -.237E+00 -.955E-05 0.130E-02 0.839E-03
0.153E+03 0.115E+03 -.797E+02 -.159E+03 -.118E+03 0.816E+02 0.606E+01 0.242E+01 -.198E+01 -.437E-03 0.336E-03 -.778E-03
-.174E+03 -.106E+03 0.504E+02 0.178E+03 0.111E+03 -.522E+02 -.480E+01 -.465E+01 0.178E+01 -.149E-03 -.774E-03 0.178E-02
0.133E+03 -.158E+03 -.198E+02 -.138E+03 0.163E+03 0.214E+02 0.437E+01 -.507E+01 -.163E+01 -.476E-02 0.503E-02 0.176E-02
0.346E+02 0.247E+02 0.391E+02 -.380E+02 -.268E+02 -.433E+02 0.341E+01 0.209E+01 0.423E+01 -.439E-03 -.410E-03 -.311E-03
0.519E+01 -.521E+02 0.263E+02 -.579E+01 0.566E+02 -.292E+02 0.596E+00 -.458E+01 0.286E+01 -.124E-03 0.730E-03 -.256E-03
-.303E+02 -.913E+01 -.467E+02 0.334E+02 0.945E+01 0.512E+02 -.318E+01 -.317E+00 -.460E+01 0.313E-03 0.157E-03 0.568E-03
0.109E+02 0.750E+02 -.323E+02 -.104E+02 -.804E+02 0.344E+02 -.535E+00 0.531E+01 -.200E+01 -.409E-04 0.689E-03 -.300E-04
0.419E+02 -.173E+02 -.632E+02 -.439E+02 0.205E+02 0.674E+02 0.194E+01 -.321E+01 -.413E+01 -.231E-03 0.107E-03 -.452E-03
0.639E+02 0.227E+02 0.379E+02 -.677E+02 -.227E+02 -.422E+02 0.374E+01 0.156E-01 0.420E+01 -.166E-03 0.915E-04 0.184E-04
-.801E+02 0.161E+02 0.888E+01 0.852E+02 -.185E+02 -.912E+01 -.514E+01 0.241E+01 0.245E+00 -.484E-03 0.276E-03 0.242E-03
-.141E+02 -.390E+02 0.664E+02 0.130E+02 0.413E+02 -.714E+02 0.112E+01 -.233E+01 0.500E+01 0.124E-02 0.729E-04 0.549E-03
-.302E+02 -.602E+02 -.393E+02 0.304E+02 0.642E+02 0.431E+02 -.180E+00 -.401E+01 -.388E+01 -.451E-03 -.747E-03 0.212E-03
0.786E+02 -.110E+01 0.336E+01 -.839E+02 -.714E+00 -.366E+01 0.530E+01 0.180E+01 0.288E+00 -.157E-02 0.469E-03 0.228E-03
0.794E+01 -.453E+02 -.630E+02 -.694E+01 0.471E+02 0.682E+02 -.992E+00 -.177E+01 -.519E+01 -.218E-03 0.457E-03 0.646E-03
0.105E+02 -.696E+02 0.394E+02 -.988E+01 0.740E+02 -.429E+02 -.587E+00 -.437E+01 0.352E+01 -.360E-03 0.749E-03 -.606E-04
-.885E+02 0.188E+03 -.370E+02 0.115E+03 -.209E+03 0.295E+02 -.268E+02 0.207E+02 0.747E+01 -.956E-03 -.191E-02 -.313E-02
-.141E+03 0.127E+03 0.480E+02 0.145E+03 -.160E+03 -.551E+02 -.332E+01 0.334E+02 0.710E+01 -.406E-03 0.386E-02 -.465E-02
0.554E+02 -.369E+02 0.160E+03 -.520E+02 0.242E+02 -.189E+03 -.337E+01 0.127E+02 0.294E+02 -.197E-02 -.503E-02 0.859E-03
-----------------------------------------------------------------------------------------------
0.228E+02 -.513E+02 -.400E+02 -.213E-13 -.355E-14 -.568E-13 -.229E+02 0.513E+02 0.400E+02 -.100E-01 0.184E-02 -.320E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.37982 9.68744 10.75340 -0.086206 -0.018790 -0.047011
23.59189 9.89996 9.28064 0.042002 0.014169 0.037084
24.16187 11.01897 9.65047 -0.005264 -0.000979 -0.010365
4.62909 7.71588 11.47646 0.060272 0.004778 -0.020922
8.76787 10.48920 9.66857 -0.013135 0.008276 0.001058
4.38507 11.54040 10.21100 0.037094 -0.032667 -0.013177
22.95502 9.52566 8.48451 -0.026675 -0.003691 -0.027233
24.04520 11.95168 9.07500 0.002641 -0.012921 0.009301
24.78528 11.08875 10.54931 -0.009273 0.003201 -0.006171
4.73039 6.69328 11.86229 -0.036304 -0.045659 0.022830
4.25403 8.36097 12.28724 -0.013915 0.027227 0.043696
3.89781 7.71763 10.65339 -0.013459 0.017168 -0.042373
9.76124 10.02139 9.62188 0.006788 -0.023141 -0.001953
8.54533 10.94625 8.69186 -0.029068 0.018104 -0.016343
8.79044 11.27854 10.43752 -0.002443 0.033036 0.011276
3.34447 11.18086 10.15656 0.036025 -0.008732 -0.004185
4.58924 11.88158 11.24042 0.003294 -0.004287 -0.027282
4.50150 12.39245 9.52407 -0.009039 0.004247 0.013040
5.91597 8.12453 11.01660 0.035185 0.024186 0.006724
7.81629 9.47195 9.97530 -0.036972 -0.014275 0.006638
5.27760 10.49869 9.80449 0.058450 0.010751 0.065367
-----------------------------------------------------------------------------------
total drift: -0.024249 -0.005383 -0.005914
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.3128508552 eV
energy without entropy= -112.3186487605 energy(sigma->0) = -112.31478349
d Force = 0.4398758E-03[ 0.115E-03, 0.765E-03] d Energy = 0.5075981E-03-0.677E-04
d Force = 0.1285532E+01[ 0.129E+01, 0.128E+01] d Ewald = 0.1285535E+01-0.380E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 97( 1) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.5252641E-03 (-0.4331366E-02)
number of electron 54.0000020 magnetization 1.9999991
augmentation part 2.4497453 magnetization 0.0650435
free energy = -0.112313383240E+03 energy without entropy= -0.112319181145E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 97( 2) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.8931127E-04 (-0.1084295E-03)
number of electron 54.0000020 magnetization 1.9999991
augmentation part 2.4501480 magnetization 0.0649935
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8782
0.8782
free energy = -0.112313472551E+03 energy without entropy= -0.112319270457E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 97( 3) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) : 0.5035070E-05 (-0.3951972E-05)
number of electron 54.0000020 magnetization 1.9999991
augmentation part 2.4501480 magnetization 0.0649935
free energy = -0.112313467516E+03 energy without entropy= -0.112319265422E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.0411 2 -59.0217 3 -58.9084 4 -59.6419 5 -59.6352
6 -59.7570 7 -42.8233 8 -42.3487 9 -42.3264 10 -41.9007
11 -41.9749 12 -41.8732 13 -41.8799 14 -41.8561 15 -41.9597
16 -41.9838 17 -42.0547 18 -41.9741 19 -80.4677 20 -80.4993
21 -80.5739
E-fermi : -4.3959 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 -25.6077 1.00000
2 -25.0231 1.00000
3 -24.9677 1.00000
4 -18.9753 1.00000
5 -17.3389 1.00000
6 -16.8129 1.00000
7 -16.5686 1.00000
8 -14.1403 1.00000
9 -13.2304 1.00000
10 -11.9949 1.00000
11 -11.7367 1.00000
12 -11.2783 1.00000
13 -11.1192 1.00000
14 -10.8987 1.00000
15 -10.8263 1.00000
16 -10.6757 1.00000
17 -10.6502 1.00000
18 -10.4727 1.00000
19 -10.3751 1.00000
20 -8.3844 1.00000
21 -7.6626 1.00000
22 -7.4141 1.00000
23 -7.2194 1.00000
24 -7.0408 1.00000
25 -6.9301 1.00000
26 -6.4265 1.00000
27 -5.4408 1.00000
28 -4.5643 1.00000
29 -1.1009 -0.00000
30 -0.5609 -0.00000
31 -0.3716 -0.00000
32 -0.3058 -0.00000
33 -0.0932 -0.00000
34 0.0159 -0.00000
35 0.0778 -0.00000
36 0.1661 -0.00000
37 0.2099 -0.00000
38 0.2285 -0.00000
39 0.2919 -0.00000
40 0.3292 -0.00000
41 0.3547 -0.00000
42 0.3788 -0.00000
43 0.4002 -0.00000
44 0.4777 -0.00000
45 0.4994 -0.00000
46 0.5148 -0.00000
47 0.5620 -0.00000
48 0.5778 -0.00000
49 0.6141 -0.00000
50 0.6341 -0.00000
51 0.6653 -0.00000
52 0.6870 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4942 1.00000
2 -24.9086 1.00000
3 -24.8598 1.00000
4 -18.5770 1.00000
5 -17.3032 1.00000
6 -16.7831 1.00000
7 -16.5414 1.00000
8 -13.6624 1.00000
9 -13.1109 1.00000
10 -11.9228 1.00000
11 -11.6650 1.00000
12 -11.0156 1.00000
13 -10.9634 1.00000
14 -10.8717 1.00000
15 -10.7914 1.00000
16 -10.6554 1.00000
17 -10.6239 1.00000
18 -10.3491 1.00000
19 -10.1531 1.00000
20 -8.0787 1.00000
21 -7.5889 1.00000
22 -7.2664 1.00000
23 -7.1377 1.00000
24 -6.8390 1.00000
25 -6.8177 1.00000
26 -6.3691 1.00000
27 -2.9284 -0.00000
28 -2.8754 -0.00000
29 -0.8174 -0.00000
30 -0.4807 -0.00000
31 -0.2452 -0.00000
32 -0.1942 -0.00000
33 -0.0505 -0.00000
34 0.1141 -0.00000
35 0.1671 -0.00000
36 0.1829 -0.00000
37 0.2834 -0.00000
38 0.2971 -0.00000
39 0.3403 -0.00000
40 0.3788 -0.00000
41 0.4292 -0.00000
42 0.4550 -0.00000
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44 0.5268 -0.00000
45 0.5392 -0.00000
46 0.5695 -0.00000
47 0.5948 -0.00000
48 0.6216 -0.00000
49 0.6491 -0.00000
50 0.6755 -0.00000
51 0.6955 -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
19.689 27.477 0.001 0.002 0.001 0.001 0.003 0.003
27.477 38.351 0.001 0.002 0.002 0.002 0.004 0.004
0.001 0.001 4.367 0.003 0.000 8.147 0.005 0.000
0.002 0.002 0.003 4.369 0.000 0.005 8.151 0.000
0.001 0.002 0.000 0.000 4.365 0.000 0.000 8.144
0.001 0.002 8.147 0.005 0.000 15.209 0.009 0.000
0.003 0.004 0.005 8.151 0.000 0.009 15.217 0.000
0.003 0.004 0.000 0.000 8.144 0.000 0.000 15.203
pseudopotential strength for first ion, spin component: 2
19.619 27.380 -0.012 -0.019 -0.001 -0.022 -0.036 -0.002
27.380 38.216 -0.016 -0.027 -0.001 -0.031 -0.050 -0.003
-0.012 -0.016 4.339 -0.005 -0.002 8.095 -0.009 -0.003
-0.019 -0.027 -0.005 4.333 -0.001 -0.009 8.084 -0.002
-0.001 -0.001 -0.002 -0.001 4.341 -0.003 -0.002 8.100
-0.022 -0.031 8.095 -0.009 -0.003 15.113 -0.017 -0.005
-0.036 -0.050 -0.009 8.084 -0.002 -0.017 15.093 -0.004
-0.002 -0.003 -0.003 -0.002 8.100 -0.005 -0.004 15.121
total augmentation occupancy for first ion, spin component: 1
10.172 -5.307 -1.709 -2.482 -0.139 0.621 0.890 0.045
-5.307 3.092 1.156 1.672 0.081 -0.371 -0.526 -0.021
-1.709 1.156 5.015 -1.057 -0.363 -1.596 0.430 0.158
-2.482 1.672 -1.057 3.349 -0.316 0.431 -0.931 0.121
-0.139 0.081 -0.363 -0.316 5.453 0.158 0.120 -1.767
0.621 -0.371 -1.596 0.431 0.158 0.539 -0.156 -0.061
0.890 -0.526 0.430 -0.931 0.120 -0.156 0.294 -0.043
0.045 -0.021 0.158 0.121 -1.767 -0.061 -0.043 0.598
total augmentation occupancy for first ion, spin component: 2
0.598 -0.398 -0.011 -0.032 -0.008 -0.013 -0.018 -0.001
-0.398 0.363 0.161 0.274 0.033 -0.008 -0.015 -0.002
-0.011 0.161 0.272 0.258 0.027 -0.055 -0.009 0.001
-0.032 0.274 0.258 0.529 0.043 -0.010 -0.060 0.000
-0.008 0.033 0.027 0.043 0.120 0.001 -0.001 -0.048
-0.013 -0.008 -0.055 -0.010 0.001 0.017 -0.004 -0.002
-0.018 -0.015 -0.009 -0.060 -0.001 -0.004 0.011 -0.001
-0.001 -0.002 0.001 0.000 -0.048 -0.002 -0.001 0.019
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1591.08911 1401.19556 246.62633 172.61342 -402.46699 -285.97805
Hartree 2094.07197 1945.48848 1109.38135 92.68104 -326.32609 -232.93386
E(xc) -214.34521 -214.24110 -215.07494 0.35893 0.00321 0.09729
Local -4239.79513 -3902.69518 -1941.39641 -255.18261 725.92933 516.05503
n-local -86.65215 -90.35840 -95.89552 1.02627 -1.56721 -3.59579
augment 13.43300 14.24026 16.04876 -0.34153 0.25296 0.97136
Kinetic 837.80775 842.35060 876.04576 -10.99284 4.12140 5.27722
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.4465173 -3.0756400 -3.3205190 0.1626968 -0.0533807 -0.1068061
in kB -0.4601610 -0.4106434 -0.4433384 0.0217224 -0.0071271 -0.0142602
external PRESSURE = -0.4380476 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.333E+02 -.612E+02 -.122E+03 0.331E+02 0.618E+02 0.123E+03 0.241E+00 -.610E+00 -.103E+01 -.583E-02 -.139E-02 -.487E-02
0.495E+02 0.115E+03 0.112E+02 -.494E+02 -.118E+03 -.977E+01 -.952E-01 0.281E+01 -.138E+01 -.493E-02 0.616E-03 -.346E-02
-.302E+02 -.788E+02 -.283E+02 0.308E+02 0.803E+02 0.285E+02 -.596E+00 -.150E+01 -.234E+00 -.293E-03 0.364E-02 0.194E-02
0.153E+03 0.116E+03 -.796E+02 -.159E+03 -.118E+03 0.815E+02 0.604E+01 0.243E+01 -.196E+01 -.750E-02 0.422E-03 -.144E-03
-.174E+03 -.106E+03 0.504E+02 0.178E+03 0.111E+03 -.522E+02 -.480E+01 -.464E+01 0.178E+01 0.373E-02 -.751E-03 -.112E-02
0.133E+03 -.158E+03 -.197E+02 -.138E+03 0.163E+03 0.213E+02 0.439E+01 -.506E+01 -.163E+01 -.669E-02 -.605E-03 -.294E-02
0.346E+02 0.247E+02 0.390E+02 -.380E+02 -.268E+02 -.432E+02 0.340E+01 0.208E+01 0.421E+01 0.192E-03 0.572E-03 0.493E-03
0.521E+01 -.521E+02 0.263E+02 -.581E+01 0.567E+02 -.292E+02 0.599E+00 -.459E+01 0.287E+01 -.125E-03 0.172E-03 0.235E-03
-.302E+02 -.914E+01 -.467E+02 0.334E+02 0.947E+01 0.513E+02 -.318E+01 -.319E+00 -.460E+01 -.350E-03 0.165E-03 -.258E-03
0.110E+02 0.749E+02 -.323E+02 -.105E+02 -.803E+02 0.343E+02 -.525E+00 0.530E+01 -.200E+01 -.415E-03 0.257E-02 -.793E-03
0.420E+02 -.172E+02 -.632E+02 -.439E+02 0.204E+02 0.673E+02 0.194E+01 -.319E+01 -.411E+01 -.328E-03 -.103E-02 -.256E-02
0.639E+02 0.226E+02 0.379E+02 -.677E+02 -.226E+02 -.421E+02 0.373E+01 0.924E-02 0.419E+01 0.459E-03 0.691E-03 0.986E-03
-.801E+02 0.161E+02 0.891E+01 0.852E+02 -.185E+02 -.916E+01 -.513E+01 0.241E+01 0.248E+00 -.333E-03 0.886E-03 -.685E-04
-.141E+02 -.390E+02 0.664E+02 0.129E+02 0.413E+02 -.714E+02 0.112E+01 -.232E+01 0.499E+01 0.161E-02 -.406E-04 0.274E-04
-.303E+02 -.602E+02 -.392E+02 0.304E+02 0.642E+02 0.431E+02 -.183E+00 -.402E+01 -.387E+01 0.359E-03 -.869E-03 -.411E-03
0.787E+02 -.107E+01 0.337E+01 -.839E+02 -.747E+00 -.366E+01 0.530E+01 0.180E+01 0.287E+00 -.367E-03 0.390E-03 -.115E-03
0.799E+01 -.454E+02 -.630E+02 -.699E+01 0.471E+02 0.682E+02 -.988E+00 -.178E+01 -.519E+01 -.158E-02 -.170E-03 -.109E-02
0.105E+02 -.696E+02 0.394E+02 -.993E+01 0.740E+02 -.429E+02 -.583E+00 -.437E+01 0.352E+01 -.972E-03 -.960E-03 0.361E-03
-.884E+02 0.188E+03 -.371E+02 0.115E+03 -.209E+03 0.297E+02 -.268E+02 0.207E+02 0.744E+01 -.226E-01 -.162E-01 -.127E-01
-.142E+03 0.127E+03 0.478E+02 0.145E+03 -.160E+03 -.548E+02 -.335E+01 0.333E+02 0.706E+01 0.344E-02 0.123E-01 -.300E-01
0.553E+02 -.372E+02 0.160E+03 -.518E+02 0.246E+02 -.189E+03 -.341E+01 0.127E+02 0.294E+02 -.621E-01 -.148E-01 -.307E-01
-----------------------------------------------------------------------------------------------
0.230E+02 -.511E+02 -.399E+02 0.568E-13 0.462E-13 -.853E-13 -.229E+02 0.512E+02 0.400E+02 -.105E+00 -.144E-01 -.871E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.37867 9.68709 10.75332 -0.040617 -0.010562 -0.026799
23.59244 9.90021 9.28080 0.007697 -0.023498 0.004609
24.16213 11.01899 9.65049 0.002973 0.009618 0.000079
4.62981 7.71550 11.47598 0.022297 0.003367 0.004947
8.76767 10.48934 9.66860 -0.018776 0.001425 -0.003323
4.38557 11.54006 10.21070 0.036253 -0.014743 -0.010764
22.95447 9.52542 8.48416 -0.002835 0.010298 0.000570
24.04507 11.95131 9.07516 0.002319 -0.002410 0.003626
24.78522 11.08902 10.54956 -0.008316 0.002978 -0.006930
4.72975 6.69214 11.86258 -0.033597 -0.022827 0.008450
4.25355 8.36073 12.28765 0.000164 0.010606 0.021702
3.89744 7.71838 10.65295 0.002900 0.012860 -0.031662
9.76128 10.02124 9.62136 -0.004390 -0.017775 -0.002302
8.54400 10.94625 8.69178 -0.026600 0.012025 -0.010647
8.79082 11.27953 10.43687 -0.004353 0.026459 0.011465
3.34515 11.18027 10.15641 0.034340 -0.013619 -0.007068
4.58906 11.88209 11.24004 0.003972 -0.007107 -0.027075
4.50136 12.39273 9.52407 -0.008872 -0.004154 0.013218
5.91648 8.12457 11.01693 0.019147 -0.001140 0.009741
7.81608 9.47168 9.97651 -0.022323 -0.001732 0.013196
5.27940 10.49952 9.80507 0.038617 0.029931 0.034964
-----------------------------------------------------------------------------------
total drift: -0.016818 -0.002573 -0.001195
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.3134675162 eV
energy without entropy= -112.3192654215 energy(sigma->0) = -112.31540015
d Force = 0.5578257E-03[ 0.417E-03, 0.698E-03] d Energy = 0.6166610E-03-0.588E-04
d Force =-0.3343734E+00[-0.334E+00,-0.335E+00] d Ewald =-0.3343737E+00 0.296E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000617 1 .order -0.000558 -0.000698 -0.000417
(g-gl).g = 0.105E-02 g.g = 0.233E-02 gl.gl = 0.392E-02
g(Force) = 0.233E-02 g(Stress)= 0.000E+00 ortho = 0.352E-03
gamma = 0.26662
trial = 0.28805
opt step = 0.43565 (harmonic = 0.71631) maximal distance =0.00272575
next E = -112.313582 (d E = -0.00073)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 98( 1) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.1538280E-03 (-0.1101673E-02)
number of electron 54.0000023 magnetization 1.9999991
augmentation part 2.4499091 magnetization 0.0649385
free energy = -0.112313626379E+03 energy without entropy= -0.112319424285E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 98( 2) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.1811444E-04 (-0.2498036E-04)
number of electron 54.0000023 magnetization 1.9999991
augmentation part 2.4501327 magnetization 0.0649072
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9888
0.9888
free energy = -0.112313644494E+03 energy without entropy= -0.112319442399E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 98( 3) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) : 0.1484404E-05 (-0.8742642E-06)
number of electron 54.0000023 magnetization 1.9999991
augmentation part 2.4501327 magnetization 0.0649072
free energy = -0.112313643009E+03 energy without entropy= -0.112319440915E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.0386 2 -59.0220 3 -58.9079 4 -59.6455 5 -59.6355
6 -59.7592 7 -42.8192 8 -42.3503 9 -42.3266 10 -41.8980
11 -41.9704 12 -41.8715 13 -41.8786 14 -41.8543 15 -41.9584
16 -41.9865 17 -42.0553 18 -41.9748 19 -80.4695 20 -80.4964
21 -80.5779
E-fermi : -4.3921 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 -25.6098 1.00000
2 -25.0256 1.00000
3 -24.9682 1.00000
4 -18.9762 1.00000
5 -17.3392 1.00000
6 -16.8150 1.00000
7 -16.5670 1.00000
8 -14.1383 1.00000
9 -13.2315 1.00000
10 -11.9981 1.00000
11 -11.7362 1.00000
12 -11.2787 1.00000
13 -11.1197 1.00000
14 -10.8997 1.00000
15 -10.8255 1.00000
16 -10.6750 1.00000
17 -10.6511 1.00000
18 -10.4729 1.00000
19 -10.3740 1.00000
20 -8.3838 1.00000
21 -7.6642 1.00000
22 -7.4156 1.00000
23 -7.2194 1.00000
24 -7.0415 1.00000
25 -6.9310 1.00000
26 -6.4283 1.00000
27 -5.4400 1.00000
28 -4.5605 1.00000
29 -1.0999 -0.00000
30 -0.5599 -0.00000
31 -0.3699 -0.00000
32 -0.3087 -0.00000
33 -0.0939 -0.00000
34 0.0149 -0.00000
35 0.0763 -0.00000
36 0.1672 -0.00000
37 0.2097 -0.00000
38 0.2279 -0.00000
39 0.2902 -0.00000
40 0.3271 -0.00000
41 0.3555 -0.00000
42 0.3796 -0.00000
43 0.4003 -0.00000
44 0.4730 -0.00000
45 0.4951 -0.00000
46 0.5090 -0.00000
47 0.5606 -0.00000
48 0.5742 -0.00000
49 0.6149 -0.00000
50 0.6323 -0.00000
51 0.6657 -0.00000
52 0.6844 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4963 1.00000
2 -24.9110 1.00000
3 -24.8607 1.00000
4 -18.5781 1.00000
5 -17.3035 1.00000
6 -16.7852 1.00000
7 -16.5398 1.00000
8 -13.6603 1.00000
9 -13.1121 1.00000
10 -11.9261 1.00000
11 -11.6645 1.00000
12 -11.0160 1.00000
13 -10.9636 1.00000
14 -10.8727 1.00000
15 -10.7904 1.00000
16 -10.6547 1.00000
17 -10.6248 1.00000
18 -10.3480 1.00000
19 -10.1531 1.00000
20 -8.0786 1.00000
21 -7.5907 1.00000
22 -7.2684 1.00000
23 -7.1375 1.00000
24 -6.8398 1.00000
25 -6.8187 1.00000
26 -6.3708 1.00000
27 -2.9281 -0.00000
28 -2.8707 -0.00000
29 -0.8165 -0.00000
30 -0.4833 -0.00000
31 -0.2464 -0.00000
32 -0.1957 -0.00000
33 -0.0517 -0.00000
34 0.1117 -0.00000
35 0.1678 -0.00000
36 0.1801 -0.00000
37 0.2836 -0.00000
38 0.2898 -0.00000
39 0.3390 -0.00000
40 0.3785 -0.00000
41 0.4265 -0.00000
42 0.4482 -0.00000
43 0.4830 -0.00000
44 0.5243 -0.00000
45 0.5391 -0.00000
46 0.5693 -0.00000
47 0.5901 -0.00000
48 0.6191 -0.00000
49 0.6508 -0.00000
50 0.6742 -0.00000
51 0.6951 -0.00000
52 0.7159 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.689 27.477 0.001 0.002 0.001 0.001 0.003 0.003
27.477 38.350 0.001 0.002 0.002 0.002 0.004 0.004
0.001 0.001 4.367 0.003 0.000 8.147 0.005 0.000
0.002 0.002 0.003 4.369 0.000 0.005 8.151 0.000
0.001 0.002 0.000 0.000 4.365 0.000 0.000 8.144
0.001 0.002 8.147 0.005 0.000 15.209 0.009 0.000
0.003 0.004 0.005 8.151 0.000 0.009 15.217 0.000
0.003 0.004 0.000 0.000 8.144 0.000 0.000 15.203
pseudopotential strength for first ion, spin component: 2
19.619 27.380 -0.012 -0.019 -0.001 -0.022 -0.036 -0.002
27.380 38.216 -0.016 -0.027 -0.002 -0.031 -0.050 -0.003
-0.012 -0.016 4.339 -0.005 -0.002 8.095 -0.009 -0.003
-0.019 -0.027 -0.005 4.333 -0.001 -0.009 8.084 -0.002
-0.001 -0.002 -0.002 -0.001 4.341 -0.003 -0.002 8.100
-0.022 -0.031 8.095 -0.009 -0.003 15.113 -0.017 -0.005
-0.036 -0.050 -0.009 8.084 -0.002 -0.017 15.093 -0.004
-0.002 -0.003 -0.003 -0.002 8.100 -0.005 -0.004 15.122
total augmentation occupancy for first ion, spin component: 1
10.188 -5.317 -1.706 -2.485 -0.146 0.620 0.891 0.048
-5.317 3.097 1.155 1.674 0.085 -0.371 -0.527 -0.023
-1.706 1.155 5.026 -1.062 -0.366 -1.600 0.432 0.159
-2.485 1.674 -1.062 3.353 -0.312 0.433 -0.933 0.119
-0.146 0.085 -0.366 -0.312 5.458 0.159 0.118 -1.769
0.620 -0.371 -1.600 0.433 0.159 0.540 -0.157 -0.062
0.891 -0.527 0.432 -0.933 0.118 -0.157 0.295 -0.043
0.048 -0.023 0.159 0.119 -1.769 -0.062 -0.043 0.599
total augmentation occupancy for first ion, spin component: 2
0.598 -0.398 -0.011 -0.032 -0.008 -0.013 -0.018 -0.001
-0.398 0.363 0.161 0.274 0.033 -0.008 -0.015 -0.002
-0.011 0.161 0.272 0.258 0.027 -0.055 -0.009 0.001
-0.032 0.274 0.258 0.529 0.043 -0.010 -0.060 0.000
-0.008 0.033 0.027 0.043 0.120 0.001 -0.001 -0.048
-0.013 -0.008 -0.055 -0.010 0.001 0.017 -0.004 -0.002
-0.018 -0.015 -0.009 -0.060 -0.001 -0.004 0.011 -0.001
-0.001 -0.002 0.001 0.000 -0.048 -0.002 -0.001 0.019
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1591.17818 1401.52582 246.37795 172.42668 -402.84049 -285.93064
Hartree 2094.12780 1945.64540 1109.30942 92.63774 -326.45931 -232.93266
E(xc) -214.34244 -214.23879 -215.07272 0.35877 0.00313 0.09690
Local -4239.93280 -3903.16595 -1941.12466 -254.96765 726.39190 516.00657
n-local -86.64232 -90.33821 -95.88878 1.02040 -1.57838 -3.58816
augment 13.43391 14.24009 16.05105 -0.34090 0.25570 0.97139
Kinetic 837.77831 842.31581 876.06224 -10.97502 4.16096 5.27702
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.4552098 -3.0716775 -3.3413588 0.1600273 -0.0664858 -0.0995895
in kB -0.4613216 -0.4101143 -0.4461208 0.0213660 -0.0088768 -0.0132967
external PRESSURE = -0.4391856 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.333E+02 -.612E+02 -.122E+03 0.331E+02 0.618E+02 0.123E+03 0.270E+00 -.608E+00 -.102E+01 -.444E-02 -.610E-03 -.377E-02
0.496E+02 0.115E+03 0.112E+02 -.495E+02 -.118E+03 -.983E+01 -.103E+00 0.281E+01 -.139E+01 -.230E-02 0.590E-03 -.134E-02
-.302E+02 -.788E+02 -.283E+02 0.308E+02 0.803E+02 0.285E+02 -.596E+00 -.150E+01 -.232E+00 -.211E-03 0.187E-02 0.113E-02
0.153E+03 0.116E+03 -.795E+02 -.159E+03 -.118E+03 0.815E+02 0.604E+01 0.243E+01 -.196E+01 -.474E-02 0.605E-03 -.106E-02
-.173E+03 -.106E+03 0.505E+02 0.178E+03 0.111E+03 -.523E+02 -.480E+01 -.464E+01 0.178E+01 0.973E-03 -.590E-03 -.109E-02
0.134E+03 -.158E+03 -.196E+02 -.138E+03 0.163E+03 0.212E+02 0.440E+01 -.506E+01 -.163E+01 -.463E-02 -.948E-04 -.207E-02
0.346E+02 0.247E+02 0.390E+02 -.380E+02 -.267E+02 -.432E+02 0.340E+01 0.208E+01 0.420E+01 0.816E-04 0.296E-03 0.263E-03
0.522E+01 -.521E+02 0.263E+02 -.582E+01 0.567E+02 -.292E+02 0.601E+00 -.459E+01 0.287E+01 -.724E-04 0.122E-03 0.135E-03
-.302E+02 -.915E+01 -.467E+02 0.334E+02 0.947E+01 0.513E+02 -.318E+01 -.319E+00 -.460E+01 -.185E-03 0.823E-04 -.115E-03
0.110E+02 0.749E+02 -.323E+02 -.105E+02 -.802E+02 0.343E+02 -.520E+00 0.530E+01 -.200E+01 -.353E-03 0.127E-02 -.524E-03
0.420E+02 -.172E+02 -.631E+02 -.439E+02 0.204E+02 0.673E+02 0.194E+01 -.319E+01 -.411E+01 -.390E-03 -.465E-03 -.155E-02
0.639E+02 0.226E+02 0.379E+02 -.676E+02 -.226E+02 -.421E+02 0.373E+01 0.601E-02 0.418E+01 0.778E-04 0.527E-03 0.239E-03
-.801E+02 0.161E+02 0.893E+01 0.852E+02 -.185E+02 -.918E+01 -.513E+01 0.241E+01 0.249E+00 -.793E-04 0.399E-03 -.160E-03
-.141E+02 -.390E+02 0.664E+02 0.129E+02 0.413E+02 -.714E+02 0.112E+01 -.232E+01 0.499E+01 0.579E-03 0.564E-04 -.257E-03
-.303E+02 -.602E+02 -.392E+02 0.304E+02 0.642E+02 0.430E+02 -.184E+00 -.402E+01 -.387E+01 0.497E-04 -.278E-03 -.239E-03
0.787E+02 -.106E+01 0.337E+01 -.839E+02 -.764E+00 -.367E+01 0.530E+01 0.180E+01 0.286E+00 -.271E-03 0.237E-03 -.204E-03
0.801E+01 -.454E+02 -.630E+02 -.702E+01 0.472E+02 0.682E+02 -.986E+00 -.178E+01 -.519E+01 -.108E-02 -.821E-04 -.888E-03
0.105E+02 -.696E+02 0.394E+02 -.996E+01 0.740E+02 -.429E+02 -.581E+00 -.437E+01 0.352E+01 -.718E-03 -.559E-03 0.130E-03
-.884E+02 0.188E+03 -.372E+02 0.115E+03 -.209E+03 0.298E+02 -.269E+02 0.207E+02 0.742E+01 -.133E-01 -.634E-02 -.862E-02
-.142E+03 0.127E+03 0.476E+02 0.145E+03 -.160E+03 -.546E+02 -.337E+01 0.333E+02 0.702E+01 -.119E-02 0.628E-02 -.174E-01
0.553E+02 -.374E+02 0.160E+03 -.517E+02 0.248E+02 -.189E+03 -.346E+01 0.126E+02 0.294E+02 -.330E-01 -.940E-02 -.151E-01
-----------------------------------------------------------------------------------------------
0.230E+02 -.511E+02 -.399E+02 0.639E-13 0.142E-13 -.284E-13 -.230E+02 0.511E+02 0.399E+02 -.652E-01 -.609E-02 -.525E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.37809 9.68690 10.75329 -0.014427 -0.006429 -0.014402
23.59272 9.90034 9.28088 -0.010329 -0.042048 -0.013002
24.16227 11.01900 9.65050 0.007000 0.015291 0.005822
4.63017 7.71530 11.47573 0.003689 0.003458 0.018280
8.76757 10.48941 9.66861 -0.022053 -0.002560 -0.004982
4.38583 11.53988 10.21055 0.035793 -0.005233 -0.008442
22.95419 9.52530 8.48398 0.009619 0.017939 0.015439
24.04501 11.95112 9.07524 0.001927 0.002740 0.000882
24.78519 11.08917 10.54969 -0.008330 0.002873 -0.007629
4.72942 6.69156 11.86272 -0.032264 -0.009920 0.000593
4.25330 8.36060 12.28785 0.007786 0.001231 0.009429
3.89724 7.71876 10.65273 0.011875 0.010470 -0.025390
9.76130 10.02116 9.62109 -0.010949 -0.014753 -0.002352
8.54331 10.94625 8.69173 -0.025231 0.008729 -0.007163
8.79102 11.28003 10.43654 -0.005506 0.022545 0.011055
3.34551 11.17997 10.15633 0.033366 -0.016293 -0.008473
4.58897 11.88235 11.23984 0.004230 -0.008740 -0.027062
4.50129 12.39288 9.52407 -0.008837 -0.008756 0.013483
5.91674 8.12460 11.01710 0.014540 -0.013086 0.009485
7.81598 9.47155 9.97714 -0.017921 0.005159 0.013162
5.28033 10.49995 9.80537 0.026021 0.037384 0.021268
-----------------------------------------------------------------------------------
total drift: -0.008984 -0.000608 0.001103
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.3136430093 eV
energy without entropy= -112.3194409147 energy(sigma->0) = -112.31557564
d Force = 0.1731943E-03[ 0.132E-03, 0.214E-03] d Energy = 0.1754932E-03-0.230E-05
d Force =-0.1709398E+00[-0.171E+00,-0.171E+00] d Ewald =-0.1709398E+00 0.402E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 99( 1) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.8641397E-05 (-0.4476652E-02)
number of electron 54.0000029 magnetization 1.9999991
augmentation part 2.4498629 magnetization 0.0648232
free energy = -0.112313653135E+03 energy without entropy= -0.112319451040E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 99( 2) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.8388206E-04 (-0.1118665E-03)
number of electron 54.0000029 magnetization 1.9999991
augmentation part 2.4503010 magnetization 0.0647670
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8825
0.8825
free energy = -0.112313737017E+03 energy without entropy= -0.112319534923E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 99( 3) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) : 0.1152339E-04 (-0.3716033E-05)
number of electron 54.0000029 magnetization 1.9999991
augmentation part 2.4502273 magnetization 0.0647671
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2293
0.8898 1.5687
free energy = -0.112313725494E+03 energy without entropy= -0.112319523399E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 99( 4) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) : 0.3446879E-05 (-0.3204436E-05)
number of electron 54.0000029 magnetization 1.9999991
augmentation part 2.4502273 magnetization 0.0647671
free energy = -0.112313722047E+03 energy without entropy= -0.112319519952E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.0346 2 -59.0223 3 -58.9072 4 -59.6520 5 -59.6362
6 -59.7636 7 -42.8100 8 -42.3533 9 -42.3268 10 -41.8925
11 -41.9604 12 -41.8674 13 -41.8756 14 -41.8508 15 -41.9560
16 -41.9911 17 -42.0562 18 -41.9757 19 -80.4715 20 -80.4935
21 -80.5841
E-fermi : -4.3850 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 -25.6141 1.00000
2 -25.0312 1.00000
3 -24.9682 1.00000
4 -18.9781 1.00000
5 -17.3399 1.00000
6 -16.8188 1.00000
7 -16.5638 1.00000
8 -14.1338 1.00000
9 -13.2335 1.00000
10 -12.0041 1.00000
11 -11.7352 1.00000
12 -11.2793 1.00000
13 -11.1205 1.00000
14 -10.9014 1.00000
15 -10.8237 1.00000
16 -10.6734 1.00000
17 -10.6523 1.00000
18 -10.4730 1.00000
19 -10.3718 1.00000
20 -8.3824 1.00000
21 -7.6672 1.00000
22 -7.4179 1.00000
23 -7.2199 1.00000
24 -7.0429 1.00000
25 -6.9325 1.00000
26 -6.4316 1.00000
27 -5.4385 1.00000
28 -4.5533 1.00000
29 -1.0977 -0.00000
30 -0.5596 -0.00000
31 -0.3679 -0.00000
32 -0.3099 -0.00000
33 -0.0944 -0.00000
34 0.0145 -0.00000
35 0.0776 -0.00000
36 0.1662 -0.00000
37 0.2091 -0.00000
38 0.2286 -0.00000
39 0.2886 -0.00000
40 0.3249 -0.00000
41 0.3547 -0.00000
42 0.3803 -0.00000
43 0.4028 -0.00000
44 0.4702 -0.00000
45 0.4906 -0.00000
46 0.5045 -0.00000
47 0.5581 -0.00000
48 0.5688 -0.00000
49 0.6158 -0.00000
50 0.6300 -0.00000
51 0.6672 -0.00000
52 0.6798 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5007 1.00000
2 -24.9165 1.00000
3 -24.8614 1.00000
4 -18.5802 1.00000
5 -17.3041 1.00000
6 -16.7891 1.00000
7 -16.5366 1.00000
8 -13.6557 1.00000
9 -13.1144 1.00000
10 -11.9325 1.00000
11 -11.6637 1.00000
12 -11.0165 1.00000
13 -10.9640 1.00000
14 -10.8743 1.00000
15 -10.7882 1.00000
16 -10.6531 1.00000
17 -10.6261 1.00000
18 -10.3458 1.00000
19 -10.1531 1.00000
20 -8.0782 1.00000
21 -7.5943 1.00000
22 -7.2717 1.00000
23 -7.1376 1.00000
24 -6.8413 1.00000
25 -6.8206 1.00000
26 -6.3741 1.00000
27 -2.9274 -0.00000
28 -2.8621 -0.00000
29 -0.8144 -0.00000
30 -0.4850 -0.00000
31 -0.2445 -0.00000
32 -0.1954 -0.00000
33 -0.0520 -0.00000
34 0.1103 -0.00000
35 0.1752 -0.00000
36 0.1791 -0.00000
37 0.2835 -0.00000
38 0.2861 -0.00000
39 0.3387 -0.00000
40 0.3803 -0.00000
41 0.4264 -0.00000
42 0.4463 -0.00000
43 0.4853 -0.00000
44 0.5242 -0.00000
45 0.5388 -0.00000
46 0.5689 -0.00000
47 0.5883 -0.00000
48 0.6176 -0.00000
49 0.6523 -0.00000
50 0.6760 -0.00000
51 0.6935 -0.00000
52 0.7189 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.689 27.477 0.001 0.002 0.001 0.001 0.003 0.002
27.477 38.350 0.001 0.002 0.002 0.002 0.004 0.003
0.001 0.001 4.367 0.003 -0.000 8.147 0.005 -0.000
0.002 0.002 0.003 4.369 0.000 0.005 8.151 0.000
0.001 0.002 -0.000 0.000 4.365 -0.000 0.000 8.144
0.001 0.002 8.147 0.005 -0.000 15.209 0.009 -0.000
0.003 0.004 0.005 8.151 0.000 0.009 15.217 0.000
0.002 0.003 -0.000 0.000 8.144 -0.000 0.000 15.204
pseudopotential strength for first ion, spin component: 2
19.619 27.380 -0.012 -0.019 -0.001 -0.022 -0.036 -0.002
27.380 38.216 -0.016 -0.027 -0.002 -0.031 -0.050 -0.003
-0.012 -0.016 4.339 -0.005 -0.002 8.095 -0.009 -0.003
-0.019 -0.027 -0.005 4.333 -0.001 -0.009 8.084 -0.002
-0.001 -0.002 -0.002 -0.001 4.342 -0.003 -0.002 8.100
-0.022 -0.031 8.095 -0.009 -0.003 15.113 -0.017 -0.005
-0.036 -0.050 -0.009 8.084 -0.002 -0.017 15.093 -0.004
-0.002 -0.003 -0.003 -0.002 8.100 -0.005 -0.004 15.122
total augmentation occupancy for first ion, spin component: 1
10.216 -5.333 -1.701 -2.490 -0.157 0.619 0.893 0.052
-5.333 3.106 1.152 1.678 0.092 -0.370 -0.528 -0.025
-1.701 1.152 5.045 -1.072 -0.372 -1.607 0.436 0.162
-2.490 1.678 -1.072 3.360 -0.303 0.436 -0.935 0.116
-0.157 0.092 -0.372 -0.303 5.465 0.162 0.115 -1.772
0.619 -0.370 -1.607 0.436 0.162 0.543 -0.159 -0.063
0.893 -0.528 0.436 -0.935 0.115 -0.159 0.296 -0.042
0.052 -0.025 0.162 0.116 -1.772 -0.063 -0.042 0.600
total augmentation occupancy for first ion, spin component: 2
0.599 -0.398 -0.011 -0.032 -0.008 -0.013 -0.018 -0.000
-0.398 0.364 0.161 0.274 0.033 -0.008 -0.015 -0.002
-0.011 0.161 0.272 0.258 0.027 -0.055 -0.009 0.001
-0.032 0.274 0.258 0.530 0.043 -0.010 -0.060 -0.000
-0.008 0.033 0.027 0.043 0.120 0.001 -0.001 -0.048
-0.013 -0.008 -0.055 -0.010 0.001 0.017 -0.004 -0.002
-0.018 -0.015 -0.009 -0.060 -0.001 -0.004 0.011 -0.001
-0.000 -0.002 0.001 -0.000 -0.048 -0.002 -0.001 0.019
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1591.35491 1402.18660 245.88151 172.05395 -403.58751 -285.83529
Hartree 2094.23686 1945.95253 1109.16249 92.55479 -326.72461 -232.93361
E(xc) -214.33794 -214.23526 -215.06941 0.35848 0.00290 0.09617
Local -4240.20596 -3904.10292 -1940.57867 -254.54318 727.31605 515.91499
n-local -86.62350 -90.29441 -95.87361 1.00994 -1.60143 -3.57372
augment 13.43484 14.23903 16.05488 -0.33970 0.26117 0.97143
Kinetic 837.71650 842.24465 876.09180 -10.94041 4.24077 5.27563
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.4801471 -3.0656211 -3.3868603 0.1538769 -0.0926560 -0.0843998
in kB -0.4646511 -0.4093057 -0.4521959 0.0205448 -0.0123709 -0.0112686
external PRESSURE = -0.4420509 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.333E+02 -.610E+02 -.122E+03 0.330E+02 0.616E+02 0.123E+03 0.328E+00 -.611E+00 -.100E+01 -.720E-02 -.408E-03 -.369E-02
0.496E+02 0.115E+03 0.113E+02 -.495E+02 -.118E+03 -.995E+01 -.117E+00 0.280E+01 -.141E+01 -.472E-03 0.689E-05 0.150E-03
-.303E+02 -.788E+02 -.283E+02 0.309E+02 0.803E+02 0.285E+02 -.593E+00 -.149E+01 -.229E+00 -.348E-03 -.171E-03 0.354E-03
0.153E+03 0.116E+03 -.794E+02 -.159E+03 -.118E+03 0.814E+02 0.602E+01 0.244E+01 -.194E+01 0.194E-02 0.153E-02 -.384E-02
-.173E+03 -.106E+03 0.505E+02 0.178E+03 0.111E+03 -.523E+02 -.479E+01 -.464E+01 0.178E+01 0.116E-02 0.412E-02 -.189E-02
0.134E+03 -.158E+03 -.195E+02 -.138E+03 0.163E+03 0.211E+02 0.441E+01 -.505E+01 -.163E+01 0.124E-02 -.329E-02 -.334E-02
0.346E+02 0.247E+02 0.389E+02 -.379E+02 -.267E+02 -.431E+02 0.339E+01 0.207E+01 0.419E+01 0.920E-04 0.937E-04 0.216E-03
0.524E+01 -.521E+02 0.263E+02 -.584E+01 0.567E+02 -.292E+02 0.604E+00 -.459E+01 0.287E+01 -.683E-04 0.737E-04 -.155E-04
-.302E+02 -.916E+01 -.467E+02 0.334E+02 0.949E+01 0.513E+02 -.318E+01 -.321E+00 -.461E+01 -.373E-04 -.639E-04 0.386E-04
0.111E+02 0.748E+02 -.323E+02 -.106E+02 -.801E+02 0.343E+02 -.509E+00 0.528E+01 -.200E+01 0.227E-03 -.741E-03 -.930E-04
0.420E+02 -.171E+02 -.631E+02 -.439E+02 0.203E+02 0.672E+02 0.194E+01 -.317E+01 -.410E+01 -.516E-03 0.742E-03 -.485E-04
0.639E+02 0.226E+02 0.378E+02 -.676E+02 -.225E+02 -.420E+02 0.373E+01 -.429E-03 0.417E+01 -.636E-03 0.468E-03 -.143E-02
-.800E+02 0.161E+02 0.897E+01 0.851E+02 -.185E+02 -.922E+01 -.512E+01 0.241E+01 0.252E+00 0.941E-03 0.124E-03 -.332E-03
-.140E+02 -.389E+02 0.664E+02 0.129E+02 0.413E+02 -.714E+02 0.113E+01 -.232E+01 0.499E+01 -.199E-03 0.781E-03 -.998E-03
-.303E+02 -.602E+02 -.391E+02 0.305E+02 0.642E+02 0.430E+02 -.187E+00 -.402E+01 -.386E+01 -.231E-03 0.849E-03 0.229E-03
0.787E+02 -.103E+01 0.338E+01 -.839E+02 -.798E+00 -.368E+01 0.530E+01 0.180E+01 0.285E+00 0.501E-04 -.117E-03 -.457E-03
0.806E+01 -.454E+02 -.630E+02 -.707E+01 0.472E+02 0.681E+02 -.982E+00 -.178E+01 -.519E+01 -.300E-03 -.270E-03 -.899E-03
0.106E+02 -.696E+02 0.393E+02 -.100E+02 0.740E+02 -.428E+02 -.577E+00 -.437E+01 0.351E+01 -.906E-04 -.610E-03 -.211E-03
-.884E+02 0.189E+03 -.373E+02 0.115E+03 -.209E+03 0.299E+02 -.269E+02 0.207E+02 0.737E+01 0.207E-02 0.240E-02 -.711E-02
-.142E+03 0.127E+03 0.474E+02 0.145E+03 -.160E+03 -.543E+02 -.341E+01 0.333E+02 0.696E+01 -.113E-01 -.678E-04 -.102E-02
0.551E+02 -.377E+02 0.160E+03 -.516E+02 0.253E+02 -.190E+03 -.354E+01 0.125E+02 0.294E+02 -.448E-02 -.315E-02 -.528E-02
-----------------------------------------------------------------------------------------------
0.231E+02 -.510E+02 -.398E+02 -.284E-13 -.284E-13 0.000E+00 -.231E+02 0.510E+02 0.398E+02 -.182E-01 0.230E-02 -.297E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.37692 9.68654 10.75321 0.035196 -0.001089 0.011058
23.59328 9.90060 9.28104 -0.044601 -0.078208 -0.047668
24.16254 11.01902 9.65052 0.017221 0.027794 0.018191
4.63090 7.71491 11.47524 -0.034533 0.003745 0.046366
8.76737 10.48955 9.66864 -0.026644 -0.011020 -0.007555
4.38634 11.53953 10.21024 0.034238 0.014432 -0.004172
22.95362 9.52505 8.48363 0.035331 0.033207 0.045262
24.04488 11.95074 9.07540 0.002310 0.013525 -0.004025
24.78513 11.08945 10.54995 -0.007032 0.002886 -0.008225
4.72876 6.69039 11.86301 -0.028934 0.016785 -0.014585
4.25280 8.36036 12.28827 0.023913 -0.017482 -0.014835
3.89686 7.71953 10.65228 0.031125 0.006096 -0.011490
9.76133 10.02100 9.62055 -0.022813 -0.008564 -0.001820
8.54195 10.94624 8.69164 -0.021485 0.002311 0.000229
8.79140 11.28104 10.43588 -0.006556 0.015007 0.011155
3.34621 11.17937 10.15618 0.032055 -0.020948 -0.010666
4.58879 11.88286 11.23944 0.005336 -0.011535 -0.026403
4.50114 12.39317 9.52407 -0.008067 -0.017426 0.014637
5.91726 8.12464 11.01744 -0.001346 -0.041097 0.008230
7.81576 9.47127 9.97839 -0.005051 0.022318 0.006171
5.28217 10.50080 9.80597 -0.009664 0.049261 -0.009855
-----------------------------------------------------------------------------------
total drift: -0.017346 -0.002963 -0.007270
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.3137220469 eV
energy without entropy= -112.3195199523 energy(sigma->0) = -112.31565468
d Force = 0.8247615E-04[-0.100E-03, 0.265E-03] d Energy = 0.7903759E-04 0.344E-05
d Force =-0.3410763E+00[-0.341E+00,-0.342E+00] d Ewald =-0.3410766E+00 0.323E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 100( 1) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.1603554E-03 (-0.6299576E-02)
number of electron 54.0000036 magnetization 1.9999992
augmentation part 2.4501331 magnetization 0.0647040
free energy = -0.112313885849E+03 energy without entropy= -0.112319683755E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 100( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1107962E-03 (-0.1513244E-03)
number of electron 54.0000036 magnetization 1.9999992
augmentation part 2.4504251 magnetization 0.0646771
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8454
0.8454
free energy = -0.112313996645E+03 energy without entropy= -0.112319794551E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 100( 3) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) : 0.1157355E-04 (-0.4962477E-05)
number of electron 54.0000036 magnetization 1.9999992
augmentation part 2.4503886 magnetization 0.0646810
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1458
0.9276 1.3640
free energy = -0.112313985072E+03 energy without entropy= -0.112319782977E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 100( 4) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.6382921E-05 (-0.2407323E-05)
number of electron 54.0000036 magnetization 1.9999992
augmentation part 2.4503886 magnetization 0.0646810
free energy = -0.112313978689E+03 energy without entropy= -0.112319776594E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.0338 2 -59.0255 3 -58.9094 4 -59.6538 5 -59.6374
6 -59.7627 7 -42.8194 8 -42.3559 9 -42.3313 10 -41.8909
11 -41.9603 12 -41.8623 13 -41.8716 14 -41.8482 15 -41.9496
16 -41.9895 17 -42.0586 18 -41.9790 19 -80.4742 20 -80.4925
21 -80.5913
E-fermi : -4.3800 XC(G=0): -0.2817 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.6192 1.00000
2 -25.0402 1.00000
3 -24.9685 1.00000
4 -18.9712 1.00000
5 -17.3406 1.00000
6 -16.8213 1.00000
7 -16.5615 1.00000
8 -14.1420 1.00000
9 -13.2361 1.00000
10 -12.0111 1.00000
11 -11.7353 1.00000
12 -11.2774 1.00000
13 -11.1217 1.00000
14 -10.9033 1.00000
15 -10.8242 1.00000
16 -10.6725 1.00000
17 -10.6538 1.00000
18 -10.4744 1.00000
19 -10.3706 1.00000
20 -8.3813 1.00000
21 -7.6690 1.00000
22 -7.4190 1.00000
23 -7.2211 1.00000
24 -7.0375 1.00000
25 -6.9333 1.00000
26 -6.4345 1.00000
27 -5.4437 1.00000
28 -4.5484 1.00000
29 -1.1072 -0.00000
30 -0.5620 -0.00000
31 -0.3669 -0.00000
32 -0.3101 -0.00000
33 -0.0938 -0.00000
34 0.0158 -0.00000
35 0.0861 -0.00000
36 0.1640 -0.00000
37 0.2200 -0.00000
38 0.2308 -0.00000
39 0.2858 -0.00000
40 0.3255 -0.00000
41 0.3538 -0.00000
42 0.3824 -0.00000
43 0.4007 -0.00000
44 0.4821 -0.00000
45 0.4941 -0.00000
46 0.5084 -0.00000
47 0.5551 -0.00000
48 0.5687 -0.00000
49 0.6098 -0.00000
50 0.6334 -0.00000
51 0.6690 -0.00000
52 0.6817 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5058 1.00000
2 -24.9257 1.00000
3 -24.8619 1.00000
4 -18.5733 1.00000
5 -17.3048 1.00000
6 -16.7916 1.00000
7 -16.5343 1.00000
8 -13.6634 1.00000
9 -13.1172 1.00000
10 -11.9396 1.00000
11 -11.6640 1.00000
12 -11.0177 1.00000
13 -10.9622 1.00000
14 -10.8763 1.00000
15 -10.7882 1.00000
16 -10.6521 1.00000
17 -10.6278 1.00000
18 -10.3445 1.00000
19 -10.1565 1.00000
20 -8.0778 1.00000
21 -7.5961 1.00000
22 -7.2736 1.00000
23 -7.1386 1.00000
24 -6.8357 1.00000
25 -6.8217 1.00000
26 -6.3768 1.00000
27 -2.9289 -0.00000
28 -2.8562 -0.00000
29 -0.8233 -0.00000
30 -0.4816 -0.00000
31 -0.2415 -0.00000
32 -0.1838 -0.00000
33 -0.0505 -0.00000
34 0.1099 -0.00000
35 0.1734 -0.00000
36 0.1806 -0.00000
37 0.2806 -0.00000
38 0.2906 -0.00000
39 0.3428 -0.00000
40 0.3870 -0.00000
41 0.4342 -0.00000
42 0.4511 -0.00000
43 0.4852 -0.00000
44 0.5277 -0.00000
45 0.5402 -0.00000
46 0.5691 -0.00000
47 0.5890 -0.00000
48 0.6142 -0.00000
49 0.6562 -0.00000
50 0.6765 -0.00000
51 0.6910 -0.00000
52 0.7275 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.689 27.477 0.001 0.002 0.001 0.001 0.003 0.002
27.477 38.350 0.001 0.002 0.002 0.002 0.003 0.003
0.001 0.001 4.367 0.003 -0.000 8.147 0.005 -0.000
0.002 0.002 0.003 4.369 0.000 0.005 8.151 0.000
0.001 0.002 -0.000 0.000 4.365 -0.000 0.000 8.144
0.001 0.002 8.147 0.005 -0.000 15.209 0.009 -0.000
0.003 0.003 0.005 8.151 0.000 0.009 15.217 0.000
0.002 0.003 -0.000 0.000 8.144 -0.000 0.000 15.204
pseudopotential strength for first ion, spin component: 2
19.619 27.380 -0.012 -0.019 -0.001 -0.022 -0.036 -0.002
27.380 38.216 -0.016 -0.027 -0.002 -0.031 -0.050 -0.003
-0.012 -0.016 4.339 -0.005 -0.002 8.095 -0.009 -0.003
-0.019 -0.027 -0.005 4.333 -0.001 -0.009 8.084 -0.002
-0.001 -0.002 -0.002 -0.001 4.342 -0.003 -0.002 8.100
-0.022 -0.031 8.095 -0.009 -0.003 15.114 -0.017 -0.005
-0.036 -0.050 -0.009 8.084 -0.002 -0.017 15.093 -0.004
-0.002 -0.003 -0.003 -0.002 8.100 -0.005 -0.004 15.122
total augmentation occupancy for first ion, spin component: 1
10.234 -5.344 -1.695 -2.495 -0.157 0.616 0.895 0.052
-5.344 3.112 1.147 1.681 0.091 -0.368 -0.529 -0.025
-1.695 1.147 5.056 -1.078 -0.377 -1.611 0.439 0.164
-2.495 1.681 -1.078 3.364 -0.301 0.439 -0.937 0.115
-0.157 0.091 -0.377 -0.301 5.471 0.164 0.114 -1.774
0.616 -0.368 -1.611 0.439 0.164 0.544 -0.159 -0.064
0.895 -0.529 0.439 -0.937 0.114 -0.159 0.296 -0.041
0.052 -0.025 0.164 0.115 -1.774 -0.064 -0.041 0.601
total augmentation occupancy for first ion, spin component: 2
0.599 -0.399 -0.011 -0.033 -0.008 -0.014 -0.018 -0.000
-0.399 0.364 0.160 0.274 0.033 -0.008 -0.015 -0.002
-0.011 0.160 0.271 0.257 0.027 -0.055 -0.009 0.001
-0.033 0.274 0.257 0.530 0.043 -0.010 -0.060 -0.000
-0.008 0.033 0.027 0.043 0.120 0.001 -0.001 -0.048
-0.014 -0.008 -0.055 -0.010 0.001 0.017 -0.004 -0.002
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-0.000 -0.002 0.001 -0.000 -0.048 -0.002 -0.001 0.019
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1591.39114 1402.58152 245.67129 171.44174 -404.24731 -285.92914
Hartree 2094.20999 1946.26635 1109.02852 92.42182 -326.96957 -232.96304
E(xc) -214.33716 -214.23444 -215.06923 0.35738 0.00221 0.09558
Local -4240.19700 -3904.84946 -1940.23715 -253.89023 728.13439 516.01937
n-local -86.61881 -90.28523 -95.87908 1.00101 -1.61628 -3.57691
augment 13.43855 14.24205 16.05948 -0.33694 0.26668 0.97292
Kinetic 837.69714 842.18733 876.12542 -10.89766 4.31960 5.29710
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.4720022 -3.1477372 -3.3566131 0.0971253 -0.1102892 -0.0841165
in kB -0.4635636 -0.4202694 -0.4481575 0.0129677 -0.0147252 -0.0112308
external PRESSURE = -0.4439968 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.331E+02 -.608E+02 -.122E+03 0.328E+02 0.614E+02 0.123E+03 0.328E+00 -.623E+00 -.991E+00 -.541E-02 -.742E-03 -.439E-02
0.494E+02 0.115E+03 0.112E+02 -.493E+02 -.118E+03 -.983E+01 -.998E-01 0.282E+01 -.138E+01 -.338E-03 0.531E-03 0.739E-03
-.302E+02 -.786E+02 -.282E+02 0.307E+02 0.800E+02 0.285E+02 -.613E+00 -.153E+01 -.248E+00 -.873E-03 -.214E-03 -.371E-05
0.153E+03 0.116E+03 -.794E+02 -.159E+03 -.118E+03 0.814E+02 0.601E+01 0.244E+01 -.195E+01 0.372E-03 0.667E-03 -.329E-02
-.173E+03 -.106E+03 0.506E+02 0.178E+03 0.111E+03 -.524E+02 -.479E+01 -.463E+01 0.179E+01 0.927E-03 0.185E-02 -.132E-02
0.134E+03 -.158E+03 -.194E+02 -.138E+03 0.163E+03 0.210E+02 0.441E+01 -.505E+01 -.163E+01 0.161E-04 -.373E-02 -.343E-02
0.346E+02 0.246E+02 0.390E+02 -.380E+02 -.267E+02 -.431E+02 0.340E+01 0.207E+01 0.420E+01 -.339E-03 -.194E-03 -.241E-03
0.527E+01 -.521E+02 0.264E+02 -.588E+01 0.567E+02 -.292E+02 0.608E+00 -.460E+01 0.288E+01 -.670E-04 0.490E-03 -.150E-03
-.302E+02 -.916E+01 -.467E+02 0.334E+02 0.949E+01 0.513E+02 -.318E+01 -.321E+00 -.461E+01 0.233E-03 0.120E-03 0.391E-03
0.111E+02 0.748E+02 -.323E+02 -.107E+02 -.801E+02 0.342E+02 -.501E+00 0.528E+01 -.199E+01 0.230E-03 -.509E-04 -.281E-03
0.420E+02 -.171E+02 -.631E+02 -.439E+02 0.202E+02 0.671E+02 0.194E+01 -.317E+01 -.409E+01 -.454E-03 0.317E-03 -.440E-03
0.639E+02 0.225E+02 0.378E+02 -.676E+02 -.225E+02 -.420E+02 0.372E+01 -.700E-02 0.416E+01 -.278E-03 0.330E-03 -.783E-03
-.800E+02 0.161E+02 0.901E+01 0.851E+02 -.185E+02 -.927E+01 -.512E+01 0.241E+01 0.253E+00 0.649E-03 0.583E-04 -.249E-03
-.140E+02 -.389E+02 0.664E+02 0.128E+02 0.412E+02 -.714E+02 0.113E+01 -.232E+01 0.498E+01 0.842E-04 0.411E-03 -.869E-03
-.303E+02 -.602E+02 -.390E+02 0.305E+02 0.642E+02 0.429E+02 -.191E+00 -.402E+01 -.385E+01 -.166E-03 0.236E-03 0.827E-04
0.787E+02 -.978E+00 0.339E+01 -.839E+02 -.851E+00 -.369E+01 0.530E+01 0.181E+01 0.284E+00 0.299E-03 0.532E-06 -.392E-03
0.812E+01 -.455E+02 -.630E+02 -.713E+01 0.473E+02 0.682E+02 -.978E+00 -.179E+01 -.520E+01 -.446E-03 -.464E-03 -.994E-03
0.106E+02 -.696E+02 0.393E+02 -.101E+02 0.740E+02 -.428E+02 -.570E+00 -.438E+01 0.351E+01 -.123E-03 -.900E-03 -.189E-03
-.884E+02 0.189E+03 -.374E+02 0.115E+03 -.209E+03 0.300E+02 -.270E+02 0.207E+02 0.735E+01 -.265E-02 0.154E-02 -.798E-02
-.142E+03 0.127E+03 0.471E+02 0.146E+03 -.160E+03 -.540E+02 -.344E+01 0.333E+02 0.689E+01 -.746E-02 -.103E-02 -.727E-02
0.548E+02 -.379E+02 0.160E+03 -.512E+02 0.255E+02 -.190E+03 -.364E+01 0.124E+02 0.294E+02 -.125E-01 -.814E-02 -.812E-02
-----------------------------------------------------------------------------------------------
0.233E+02 -.509E+02 -.397E+02 -.284E-13 0.604E-13 -.568E-13 -.232E+02 0.509E+02 0.398E+02 -.283E-01 -.891E-02 -.392E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.37623 9.68615 10.75330 0.052054 0.000776 0.033090
23.59321 9.89974 9.28052 0.015079 0.012546 0.007185
24.16307 11.01944 9.65081 -0.033612 -0.060232 -0.017295
4.63115 7.71455 11.47540 -0.052155 -0.002694 0.032786
8.76677 10.48954 9.66857 -0.020874 0.000484 -0.002630
4.38737 11.53939 10.20987 0.010668 0.022982 -0.000165
22.95356 9.52528 8.48391 0.017009 0.021705 0.019879
24.04478 11.95054 9.07551 0.001815 0.021077 -0.008176
24.78496 11.08978 10.55009 0.001385 0.002063 0.002236
4.72767 6.68943 11.86310 -0.025950 0.028757 -0.021803
4.25263 8.35985 12.28848 0.027499 -0.017372 -0.015399
3.89691 7.72041 10.65165 0.044442 0.002425 0.004859
9.76104 10.02072 9.61996 -0.034836 -0.001944 -0.002673
8.54023 10.94628 8.69155 -0.018736 -0.004266 0.005494
8.79171 11.28230 10.43535 -0.008274 -0.001327 0.001835
3.34740 11.17845 10.15586 0.032711 -0.021133 -0.011667
4.58868 11.88323 11.23865 0.009207 -0.008295 -0.011950
4.50088 12.39321 9.52429 -0.005127 -0.010459 0.004815
5.91778 8.12409 11.01790 -0.012824 -0.043201 0.009172
7.81547 9.47131 9.97976 0.006088 0.023482 -0.000269
5.28393 10.50239 9.80644 -0.005567 0.034627 -0.029323
-----------------------------------------------------------------------------------
total drift: -0.016094 -0.001366 -0.008108
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.3139786889 eV
energy without entropy= -112.3197765942 energy(sigma->0) = -112.31591132
d Force = 0.2542998E-03[ 0.823E-04, 0.426E-03] d Energy = 0.2566420E-03-0.234E-05
d Force =-0.2209210E+00[-0.220E+00,-0.222E+00] d Ewald =-0.2209215E+00 0.554E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000257 1 .order -0.000254 -0.000426 -0.000082
(g-gl).g = 0.235E-02 g.g = 0.176E-02 gl.gl = 0.233E-02
g(Force) = 0.176E-02 g(Stress)= 0.000E+00 ortho =-0.339E-03
gamma = 1.00992
trial = 0.30057
opt step = 0.37244 (harmonic = 0.37244) maximal distance =0.00217972
next E = -112.313986 (d E = -0.00026)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 101( 1) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1467405E-04 (-0.3606077E-03)
number of electron 54.0000038 magnetization 1.9999992
augmentation part 2.4503389 magnetization 0.0646539
free energy = -0.112313999746E+03 energy without entropy= -0.112319797651E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 101( 2) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.1339967E-04 (-0.8558407E-05)
number of electron 54.0000038 magnetization 1.9999992
augmentation part 2.4504297 magnetization 0.0646437
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8304
0.8304
free energy = -0.112314013146E+03 energy without entropy= -0.112319811051E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 101( 3) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.3543143E-05 (-0.2918874E-06)
number of electron 54.0000038 magnetization 1.9999992
augmentation part 2.4504297 magnetization 0.0646437
free energy = -0.112314016689E+03 energy without entropy= -0.112319814594E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.0338 2 -59.0257 3 -58.9093 4 -59.6536 5 -59.6364
6 -59.7634 7 -42.8217 8 -42.3566 9 -42.3325 10 -41.8905
11 -41.9603 12 -41.8612 13 -41.8705 14 -41.8475 15 -41.9479
16 -41.9894 17 -42.0593 18 -41.9800 19 -80.4765 20 -80.4910
21 -80.5947
E-fermi : -4.3790 XC(G=0): -0.2815 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.6209 1.00000
2 -25.0431 1.00000
3 -24.9686 1.00000
4 -18.9692 1.00000
5 -17.3409 1.00000
6 -16.8223 1.00000
7 -16.5608 1.00000
8 -14.1438 1.00000
9 -13.2370 1.00000
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11 -11.7353 1.00000
12 -11.2768 1.00000
13 -11.1223 1.00000
14 -10.9041 1.00000
15 -10.8243 1.00000
16 -10.6723 1.00000
17 -10.6543 1.00000
18 -10.4746 1.00000
19 -10.3702 1.00000
20 -8.3813 1.00000
21 -7.6697 1.00000
22 -7.4199 1.00000
23 -7.2214 1.00000
24 -7.0359 1.00000
25 -6.9338 1.00000
26 -6.4356 1.00000
27 -5.4447 1.00000
28 -4.5474 1.00000
29 -1.1093 -0.00000
30 -0.5628 -0.00000
31 -0.3661 -0.00000
32 -0.3111 -0.00000
33 -0.0944 -0.00000
34 0.0152 -0.00000
35 0.0840 -0.00000
36 0.1634 -0.00000
37 0.2194 -0.00000
38 0.2314 -0.00000
39 0.2855 -0.00000
40 0.3242 -0.00000
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48 0.5699 -0.00000
49 0.6062 -0.00000
50 0.6344 -0.00000
51 0.6682 -0.00000
52 0.6836 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5075 1.00000
2 -24.9287 1.00000
3 -24.8621 1.00000
4 -18.5713 1.00000
5 -17.3050 1.00000
6 -16.7925 1.00000
7 -16.5336 1.00000
8 -13.6652 1.00000
9 -13.1181 1.00000
10 -11.9418 1.00000
11 -11.6640 1.00000
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16 -10.6519 1.00000
17 -10.6284 1.00000
18 -10.3441 1.00000
19 -10.1572 1.00000
20 -8.0780 1.00000
21 -7.5968 1.00000
22 -7.2746 1.00000
23 -7.1388 1.00000
24 -6.8341 1.00000
25 -6.8223 1.00000
26 -6.3779 1.00000
27 -2.9293 -0.00000
28 -2.8552 -0.00000
29 -0.8254 -0.00000
30 -0.4818 -0.00000
31 -0.2434 -0.00000
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48 0.6146 -0.00000
49 0.6558 -0.00000
50 0.6753 -0.00000
51 0.6910 -0.00000
52 0.7280 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.689 27.477 0.001 0.002 0.001 0.001 0.003 0.002
27.477 38.350 0.001 0.002 0.002 0.002 0.003 0.003
0.001 0.001 4.367 0.003 -0.000 8.147 0.005 -0.000
0.002 0.002 0.003 4.369 0.000 0.005 8.151 0.000
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0.001 0.002 8.147 0.005 -0.000 15.210 0.009 -0.000
0.003 0.003 0.005 8.151 0.000 0.009 15.217 0.000
0.002 0.003 -0.000 0.000 8.144 -0.000 0.000 15.204
pseudopotential strength for first ion, spin component: 2
19.619 27.380 -0.012 -0.019 -0.001 -0.022 -0.036 -0.002
27.380 38.216 -0.016 -0.027 -0.002 -0.031 -0.050 -0.003
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-0.001 -0.002 -0.002 -0.001 4.342 -0.003 -0.002 8.100
-0.022 -0.031 8.095 -0.009 -0.003 15.114 -0.017 -0.005
-0.036 -0.050 -0.009 8.084 -0.002 -0.017 15.093 -0.004
-0.002 -0.003 -0.003 -0.002 8.100 -0.005 -0.004 15.122
total augmentation occupancy for first ion, spin component: 1
10.239 -5.347 -1.693 -2.497 -0.156 0.615 0.896 0.052
-5.347 3.114 1.146 1.682 0.091 -0.368 -0.529 -0.025
-1.693 1.146 5.058 -1.080 -0.378 -1.612 0.439 0.164
-2.497 1.682 -1.080 3.365 -0.301 0.439 -0.937 0.114
-0.156 0.091 -0.378 -0.301 5.472 0.164 0.114 -1.774
0.615 -0.368 -1.612 0.439 0.164 0.545 -0.160 -0.064
0.896 -0.529 0.439 -0.937 0.114 -0.160 0.296 -0.041
0.052 -0.025 0.164 0.114 -1.774 -0.064 -0.041 0.601
total augmentation occupancy for first ion, spin component: 2
0.599 -0.399 -0.011 -0.033 -0.008 -0.014 -0.018 -0.000
-0.399 0.364 0.160 0.274 0.033 -0.008 -0.015 -0.002
-0.011 0.160 0.271 0.257 0.027 -0.055 -0.009 0.001
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-0.008 0.033 0.027 0.042 0.120 0.001 -0.001 -0.048
-0.014 -0.008 -0.055 -0.010 0.001 0.017 -0.004 -0.002
-0.018 -0.015 -0.009 -0.060 -0.001 -0.004 0.011 -0.001
-0.000 -0.002 0.001 -0.000 -0.048 -0.002 -0.001 0.019
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1591.39979 1402.67582 245.62098 171.29551 -404.40509 -285.95154
Hartree 2094.20495 1946.34716 1108.99846 92.38390 -327.03034 -232.96810
E(xc) -214.33677 -214.23401 -215.06890 0.35711 0.00204 0.09544
Local -4240.19393 -3905.03056 -1940.15360 -253.72570 728.33311 516.04201
n-local -86.61739 -90.28397 -95.88122 0.99924 -1.62027 -3.57803
augment 13.44012 14.24342 16.06127 -0.33611 0.26795 0.97332
Kinetic 837.69446 842.17535 876.13541 -10.88486 4.33852 5.30256
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.4646228 -3.1626509 -3.3434578 0.0890886 -0.1140922 -0.0843320
in kB -0.4625783 -0.4222606 -0.4464010 0.0118947 -0.0152330 -0.0112596
external PRESSURE = -0.4437467 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.330E+02 -.607E+02 -.122E+03 0.328E+02 0.613E+02 0.123E+03 0.326E+00 -.625E+00 -.987E+00 -.223E-02 -.924E-03 -.305E-02
0.494E+02 0.115E+03 0.112E+02 -.492E+02 -.118E+03 -.981E+01 -.959E-01 0.283E+01 -.138E+01 0.703E-03 0.263E-02 0.167E-02
-.301E+02 -.785E+02 -.282E+02 0.307E+02 0.800E+02 0.284E+02 -.617E+00 -.153E+01 -.252E+00 -.194E-02 -.202E-02 -.598E-03
0.153E+03 0.116E+03 -.794E+02 -.159E+03 -.118E+03 0.813E+02 0.601E+01 0.244E+01 -.195E+01 -.226E-02 0.224E-03 -.204E-02
-.173E+03 -.106E+03 0.507E+02 0.178E+03 0.111E+03 -.525E+02 -.479E+01 -.462E+01 0.179E+01 0.227E-03 -.104E-02 -.613E-03
0.134E+03 -.158E+03 -.194E+02 -.138E+03 0.163E+03 0.210E+02 0.441E+01 -.505E+01 -.163E+01 -.315E-02 -.945E-03 -.145E-02
0.346E+02 0.246E+02 0.390E+02 -.380E+02 -.267E+02 -.431E+02 0.340E+01 0.207E+01 0.420E+01 -.143E-03 0.354E-04 -.712E-05
0.528E+01 -.521E+02 0.264E+02 -.589E+01 0.567E+02 -.292E+02 0.609E+00 -.460E+01 0.288E+01 -.143E-03 -.316E-04 -.845E-05
-.302E+02 -.916E+01 -.467E+02 0.334E+02 0.948E+01 0.513E+02 -.318E+01 -.321E+00 -.462E+01 -.980E-04 -.922E-04 0.225E-04
0.112E+02 0.748E+02 -.323E+02 -.107E+02 -.800E+02 0.342E+02 -.499E+00 0.528E+01 -.199E+01 -.105E-03 0.489E-03 -.398E-03
0.420E+02 -.171E+02 -.631E+02 -.439E+02 0.202E+02 0.671E+02 0.194E+01 -.317E+01 -.409E+01 -.319E-03 -.922E-04 -.780E-03
0.639E+02 0.225E+02 0.378E+02 -.675E+02 -.225E+02 -.420E+02 0.372E+01 -.854E-02 0.416E+01 0.276E-04 0.230E-03 -.802E-04
-.800E+02 0.161E+02 0.902E+01 0.851E+02 -.185E+02 -.928E+01 -.512E+01 0.241E+01 0.254E+00 -.348E-03 0.207E-03 -.107E-03
-.140E+02 -.389E+02 0.664E+02 0.128E+02 0.412E+02 -.714E+02 0.113E+01 -.232E+01 0.498E+01 0.287E-03 -.255E-03 -.199E-04
-.303E+02 -.602E+02 -.390E+02 0.305E+02 0.642E+02 0.428E+02 -.192E+00 -.402E+01 -.385E+01 -.109E-04 -.590E-03 -.446E-03
0.787E+02 -.966E+00 0.339E+01 -.839E+02 -.863E+00 -.369E+01 0.530E+01 0.181E+01 0.284E+00 -.366E-03 -.325E-04 -.208E-03
0.814E+01 -.455E+02 -.630E+02 -.715E+01 0.473E+02 0.682E+02 -.976E+00 -.179E+01 -.520E+01 -.566E-03 -.114E-03 -.210E-03
0.107E+02 -.696E+02 0.393E+02 -.101E+02 0.740E+02 -.429E+02 -.568E+00 -.438E+01 0.351E+01 -.362E-03 -.134E-03 -.365E-03
-.884E+02 0.189E+03 -.374E+02 0.115E+03 -.209E+03 0.300E+02 -.270E+02 0.207E+02 0.734E+01 -.700E-02 0.196E-02 -.632E-02
-.142E+03 0.127E+03 0.471E+02 0.146E+03 -.160E+03 -.539E+02 -.345E+01 0.333E+02 0.688E+01 0.460E-03 0.648E-03 -.116E-01
0.547E+02 -.379E+02 0.160E+03 -.511E+02 0.255E+02 -.190E+03 -.366E+01 0.124E+02 0.294E+02 -.132E-01 -.120E-01 -.757E-02
-----------------------------------------------------------------------------------------------
0.233E+02 -.508E+02 -.397E+02 0.995E-13 0.817E-13 0.000E+00 -.233E+02 0.509E+02 0.398E+02 -.305E-01 -.119E-01 -.341E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.37606 9.68605 10.75332 0.056830 0.001126 0.037817
23.59319 9.89953 9.28039 0.028874 0.034255 0.019672
24.16320 11.01954 9.65087 -0.045296 -0.080377 -0.025818
4.63120 7.71447 11.47544 -0.056220 -0.004513 0.029632
8.76663 10.48953 9.66855 -0.020170 0.003310 -0.002193
4.38761 11.53935 10.20978 0.006183 0.024977 0.000793
22.95354 9.52534 8.48398 0.012110 0.018704 0.013232
24.04475 11.95050 9.07553 0.001373 0.022907 -0.009640
24.78492 11.08986 10.55013 0.003225 0.001772 0.004609
4.72741 6.68920 11.86312 -0.025568 0.031020 -0.023754
4.25259 8.35973 12.28853 0.027991 -0.017359 -0.015556
3.89693 7.72062 10.65150 0.047162 0.001366 0.008019
9.76097 10.02065 9.61982 -0.037703 -0.000796 -0.003351
8.53982 10.94628 8.69153 -0.018690 -0.005824 0.006085
8.79178 11.28260 10.43523 -0.009161 -0.004959 -0.000583
3.34769 11.17823 10.15579 0.032963 -0.021459 -0.012328
4.58865 11.88332 11.23847 0.009914 -0.007829 -0.009067
4.50081 12.39322 9.52434 -0.004665 -0.009263 0.002222
5.91791 8.12396 11.01802 -0.013626 -0.045964 0.010717
7.81540 9.47132 9.98009 0.006974 0.023548 0.002462
5.28435 10.50277 9.80656 -0.002499 0.035359 -0.032968
-----------------------------------------------------------------------------------
total drift: -0.008412 0.003365 -0.000609
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.3140166887 eV
energy without entropy= -112.3198145940 energy(sigma->0) = -112.31594932
d Force = 0.1294992E-04[ 0.623E-05, 0.197E-04] d Energy = 0.3799979E-04-0.250E-04
d Force =-0.5263991E-01[-0.526E-01,-0.527E-01] d Ewald =-0.5263992E-01 0.756E-08
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 102( 1) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.3720558E-03 (-0.5412153E-02)
number of electron 54.0000043 magnetization 1.9999992
augmentation part 2.4507124 magnetization 0.0646721
free energy = -0.112314385201E+03 energy without entropy= -0.112320183107E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 102( 2) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.1046840E-03 (-0.1312936E-03)
number of electron 54.0000043 magnetization 1.9999992
augmentation part 2.4506525 magnetization 0.0646869
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8939
0.8939
free energy = -0.112314489885E+03 energy without entropy= -0.112320287791E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 102( 3) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) : 0.1090608E-05 (-0.4602876E-05)
number of electron 54.0000043 magnetization 1.9999992
augmentation part 2.4506525 magnetization 0.0646869
free energy = -0.112314488795E+03 energy without entropy= -0.112320286700E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.0350 2 -59.0238 3 -58.9101 4 -59.6535 5 -59.6375
6 -59.7602 7 -42.8235 8 -42.3491 9 -42.3282 10 -41.8964
11 -41.9713 12 -41.8648 13 -41.8683 14 -41.8480 15 -41.9443
16 -41.9866 17 -42.0629 18 -41.9855 19 -80.4739 20 -80.4952
21 -80.5931
E-fermi : -4.3791 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 -25.6209 1.00000
2 -25.0458 1.00000
3 -24.9687 1.00000
4 -18.9743 1.00000
5 -17.3417 1.00000
6 -16.8228 1.00000
7 -16.5626 1.00000
8 -14.1416 1.00000
9 -13.2379 1.00000
10 -12.0144 1.00000
11 -11.7365 1.00000
12 -11.2771 1.00000
13 -11.1231 1.00000
14 -10.9058 1.00000
15 -10.8270 1.00000
16 -10.6746 1.00000
17 -10.6561 1.00000
18 -10.4740 1.00000
19 -10.3710 1.00000
20 -8.3815 1.00000
21 -7.6691 1.00000
22 -7.4186 1.00000
23 -7.2226 1.00000
24 -7.0400 1.00000
25 -6.9330 1.00000
26 -6.4358 1.00000
27 -5.4424 1.00000
28 -4.5474 1.00000
29 -1.1035 -0.00000
30 -0.5614 -0.00000
31 -0.3659 -0.00000
32 -0.3088 -0.00000
33 -0.0922 -0.00000
34 0.0149 -0.00000
35 0.0818 -0.00000
36 0.1633 -0.00000
37 0.2147 -0.00000
38 0.2309 -0.00000
39 0.2893 -0.00000
40 0.3245 -0.00000
41 0.3552 -0.00000
42 0.3819 -0.00000
43 0.4054 -0.00000
44 0.4777 -0.00000
45 0.4985 -0.00000
46 0.5104 -0.00000
47 0.5552 -0.00000
48 0.5708 -0.00000
49 0.6044 -0.00000
50 0.6339 -0.00000
51 0.6670 -0.00000
52 0.6831 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5074 1.00000
2 -24.9315 1.00000
3 -24.8620 1.00000
4 -18.5762 1.00000
5 -17.3058 1.00000
6 -16.7929 1.00000
7 -16.5354 1.00000
8 -13.6638 1.00000
9 -13.1190 1.00000
10 -11.9429 1.00000
11 -11.6651 1.00000
12 -11.0195 1.00000
13 -10.9623 1.00000
14 -10.8789 1.00000
15 -10.7907 1.00000
16 -10.6541 1.00000
17 -10.6301 1.00000
18 -10.3449 1.00000
19 -10.1544 1.00000
20 -8.0781 1.00000
21 -7.5959 1.00000
22 -7.2731 1.00000
23 -7.1400 1.00000
24 -6.8383 1.00000
25 -6.8214 1.00000
26 -6.3781 1.00000
27 -2.9295 -0.00000
28 -2.8562 -0.00000
29 -0.8201 -0.00000
30 -0.4835 -0.00000
31 -0.2450 -0.00000
32 -0.1990 -0.00000
33 -0.0520 -0.00000
34 0.1103 -0.00000
35 0.1702 -0.00000
36 0.1826 -0.00000
37 0.2817 -0.00000
38 0.2883 -0.00000
39 0.3399 -0.00000
40 0.3831 -0.00000
41 0.4260 -0.00000
42 0.4485 -0.00000
43 0.4870 -0.00000
44 0.5258 -0.00000
45 0.5395 -0.00000
46 0.5676 -0.00000
47 0.5915 -0.00000
48 0.6155 -0.00000
49 0.6520 -0.00000
50 0.6718 -0.00000
51 0.6908 -0.00000
52 0.7227 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.689 27.477 0.001 0.002 0.001 0.001 0.003 0.002
27.477 38.350 0.001 0.002 0.002 0.002 0.003 0.003
0.001 0.001 4.367 0.003 -0.000 8.147 0.005 -0.000
0.002 0.002 0.003 4.369 0.000 0.005 8.151 0.000
0.001 0.002 -0.000 0.000 4.365 -0.000 0.000 8.144
0.001 0.002 8.147 0.005 -0.000 15.209 0.009 -0.000
0.003 0.003 0.005 8.151 0.000 0.009 15.217 0.000
0.002 0.003 -0.000 0.000 8.144 -0.000 0.000 15.204
pseudopotential strength for first ion, spin component: 2
19.619 27.380 -0.012 -0.019 -0.001 -0.022 -0.036 -0.002
27.380 38.216 -0.016 -0.027 -0.002 -0.031 -0.050 -0.003
-0.012 -0.016 4.339 -0.005 -0.002 8.095 -0.009 -0.003
-0.019 -0.027 -0.005 4.333 -0.001 -0.009 8.084 -0.002
-0.001 -0.002 -0.002 -0.001 4.342 -0.003 -0.002 8.100
-0.022 -0.031 8.095 -0.009 -0.003 15.113 -0.017 -0.005
-0.036 -0.050 -0.009 8.084 -0.002 -0.017 15.093 -0.004
-0.002 -0.003 -0.003 -0.002 8.100 -0.005 -0.004 15.122
total augmentation occupancy for first ion, spin component: 1
10.229 -5.341 -1.686 -2.498 -0.138 0.613 0.896 0.045
-5.341 3.111 1.141 1.683 0.080 -0.366 -0.530 -0.021
-1.686 1.141 5.050 -1.077 -0.379 -1.609 0.438 0.164
-2.498 1.683 -1.077 3.364 -0.307 0.438 -0.936 0.117
-0.138 0.080 -0.379 -0.307 5.470 0.164 0.116 -1.774
0.613 -0.366 -1.609 0.438 0.164 0.544 -0.159 -0.064
0.896 -0.530 0.438 -0.936 0.116 -0.159 0.296 -0.042
0.045 -0.021 0.164 0.117 -1.774 -0.064 -0.042 0.601
total augmentation occupancy for first ion, spin component: 2
0.599 -0.399 -0.011 -0.033 -0.008 -0.014 -0.018 -0.001
-0.399 0.365 0.160 0.274 0.033 -0.008 -0.015 -0.002
-0.011 0.160 0.271 0.257 0.027 -0.055 -0.009 0.001
-0.033 0.274 0.257 0.530 0.042 -0.010 -0.060 -0.000
-0.008 0.033 0.027 0.042 0.120 0.001 -0.001 -0.048
-0.014 -0.008 -0.055 -0.010 0.001 0.017 -0.004 -0.002
-0.018 -0.015 -0.009 -0.060 -0.001 -0.004 0.011 -0.001
-0.001 -0.002 0.001 -0.000 -0.048 -0.002 -0.001 0.019
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1591.23101 1402.93000 245.70793 171.19176 -404.45464 -286.16323
Hartree 2094.12895 1946.53912 1109.04238 92.33704 -327.16905 -232.98332
E(xc) -214.34613 -214.24090 -215.07758 0.35663 0.00133 0.09600
Local -4239.96384 -3905.43099 -1940.27051 -253.57348 728.54794 516.24784
n-local -86.63585 -90.32619 -95.89879 0.99857 -1.62138 -3.59382
augment 13.43891 14.24222 16.05797 -0.33478 0.26939 0.97576
Kinetic 837.79944 842.22285 876.18802 -10.87478 4.36618 5.31510
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.4033594 -3.1197502 -3.3064347 0.1009596 -0.0602339 -0.1056652
in kB -0.4543988 -0.4165328 -0.4414579 0.0134796 -0.0080421 -0.0141079
external PRESSURE = -0.4374631 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.327E+02 -.605E+02 -.122E+03 0.324E+02 0.611E+02 0.123E+03 0.263E+00 -.643E+00 -.991E+00 -.349E-02 -.325E-02 -.314E-02
0.494E+02 0.115E+03 0.113E+02 -.493E+02 -.118E+03 -.987E+01 -.101E+00 0.282E+01 -.137E+01 -.608E-02 -.698E-02 -.136E-02
-.302E+02 -.787E+02 -.283E+02 0.308E+02 0.802E+02 0.285E+02 -.598E+00 -.150E+01 -.244E+00 0.447E-03 0.653E-02 0.728E-03
0.153E+03 0.116E+03 -.793E+02 -.159E+03 -.118E+03 0.813E+02 0.602E+01 0.243E+01 -.196E+01 0.150E-02 0.157E-02 -.335E-02
-.174E+03 -.106E+03 0.508E+02 0.178E+03 0.111E+03 -.526E+02 -.479E+01 -.462E+01 0.181E+01 0.641E-02 -.254E-02 0.179E-02
0.134E+03 -.158E+03 -.194E+02 -.139E+03 0.163E+03 0.211E+02 0.441E+01 -.506E+01 -.163E+01 -.557E-02 -.501E-02 0.115E-02
0.347E+02 0.246E+02 0.390E+02 -.381E+02 -.267E+02 -.432E+02 0.341E+01 0.207E+01 0.421E+01 -.314E-03 -.282E-03 0.185E-03
0.526E+01 -.521E+02 0.263E+02 -.587E+01 0.567E+02 -.292E+02 0.605E+00 -.459E+01 0.287E+01 -.174E-04 0.902E-04 0.218E-03
-.302E+02 -.921E+01 -.467E+02 0.334E+02 0.953E+01 0.513E+02 -.317E+01 -.328E+00 -.461E+01 0.198E-03 0.362E-03 0.263E-03
0.112E+02 0.748E+02 -.322E+02 -.107E+02 -.801E+02 0.342E+02 -.497E+00 0.529E+01 -.199E+01 0.101E-02 -.994E-03 0.284E-03
0.420E+02 -.171E+02 -.631E+02 -.439E+02 0.203E+02 0.672E+02 0.194E+01 -.318E+01 -.411E+01 -.751E-03 0.167E-02 0.718E-03
0.638E+02 0.224E+02 0.379E+02 -.675E+02 -.224E+02 -.421E+02 0.371E+01 -.136E-01 0.417E+01 -.122E-02 0.100E-03 -.135E-02
-.800E+02 0.161E+02 0.906E+01 0.851E+02 -.185E+02 -.932E+01 -.511E+01 0.241E+01 0.255E+00 -.159E-03 0.399E-03 0.412E-03
-.139E+02 -.389E+02 0.664E+02 0.128E+02 0.412E+02 -.714E+02 0.114E+01 -.232E+01 0.498E+01 0.204E-02 -.744E-03 0.133E-03
-.304E+02 -.602E+02 -.389E+02 0.306E+02 0.642E+02 0.428E+02 -.196E+00 -.402E+01 -.384E+01 0.806E-03 -.195E-02 -.267E-03
0.787E+02 -.893E+00 0.341E+01 -.840E+02 -.941E+00 -.370E+01 0.529E+01 0.182E+01 0.285E+00 -.161E-02 -.327E-04 0.418E-03
0.817E+01 -.455E+02 -.631E+02 -.719E+01 0.473E+02 0.683E+02 -.974E+00 -.179E+01 -.521E+01 -.681E-03 -.633E-03 0.131E-02
0.107E+02 -.697E+02 0.394E+02 -.102E+02 0.741E+02 -.429E+02 -.564E+00 -.439E+01 0.352E+01 -.525E-03 0.398E-03 -.977E-03
-.884E+02 0.189E+03 -.373E+02 0.115E+03 -.209E+03 0.300E+02 -.270E+02 0.207E+02 0.734E+01 -.200E-02 0.336E-01 -.160E-01
-.142E+03 0.127E+03 0.469E+02 0.146E+03 -.160E+03 -.537E+02 -.348E+01 0.333E+02 0.686E+01 0.689E-02 -.121E-01 -.298E-01
0.544E+02 -.378E+02 0.160E+03 -.506E+02 0.255E+02 -.189E+03 -.375E+01 0.124E+02 0.294E+02 -.227E-01 -.527E-01 0.606E-02
-----------------------------------------------------------------------------------------------
0.234E+02 -.508E+02 -.397E+02 0.355E-13 0.355E-13 0.000E+00 -.234E+02 0.508E+02 0.397E+02 -.259E-01 -.426E-01 -.426E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.37643 9.68579 10.75395 0.026160 -0.004301 0.039336
23.59358 9.89942 9.28031 0.010587 -0.004181 0.012999
24.16290 11.01862 9.65069 -0.012336 -0.007310 -0.007275
4.63053 7.71415 11.47600 -0.028993 -0.003997 -0.001406
8.76589 10.48958 9.66846 -0.009865 0.016957 0.002838
4.38845 11.53962 10.20952 -0.013279 0.013812 0.003458
22.95367 9.52579 8.48439 0.005464 0.011716 0.003911
24.04470 11.95070 9.07546 0.001880 0.001483 0.000834
24.78485 11.09012 10.55030 -0.004709 -0.002904 -0.006754
4.72623 6.68898 11.86282 -0.025294 0.020100 -0.018475
4.25289 8.35910 12.28845 0.017142 -0.002117 0.003828
3.89768 7.72128 10.65117 0.037515 0.000313 0.008305
9.76018 10.02044 9.61935 -0.038667 0.002814 -0.004543
8.53830 10.94622 8.69156 -0.017814 -0.007551 0.005714
8.79186 11.28343 10.43484 -0.009972 -0.013779 -0.006118
3.34905 11.17723 10.15537 0.027569 -0.018599 -0.011066
4.58872 11.88346 11.23776 0.012832 -0.000932 0.008538
4.50055 12.39312 9.52453 -0.002558 0.008037 -0.010370
5.91808 8.12287 11.01852 -0.013475 -0.023786 0.009300
7.81530 9.47170 9.98112 0.011650 0.014655 -0.004058
5.28559 10.50445 9.80640 0.026163 -0.000431 -0.028996
-----------------------------------------------------------------------------------
total drift: -0.009352 0.003257 -0.006296
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.3144887947 eV
energy without entropy= -112.3202867000 energy(sigma->0) = -112.31642143
d Force = 0.4509722E-03[ 0.307E-03, 0.594E-03] d Energy = 0.4721060E-03-0.211E-04
d Force =-0.1723513E+00[-0.172E+00,-0.173E+00] d Ewald =-0.1723513E+00 0.409E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000472 1 .order -0.000451 -0.000594 -0.000307
(g-gl).g = 0.122E-02 g.g = 0.183E-02 gl.gl = 0.176E-02
g(Force) = 0.183E-02 g(Stress)= 0.000E+00 ortho = 0.867E-04
gamma = 0.69173
trial = 0.31494
opt step = 0.65236 (harmonic = 0.65236) maximal distance =0.00349855
next E = -112.314632 (d E = -0.00062)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 103( 1) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.8943366E-04 (-0.6171749E-02)
number of electron 54.0000049 magnetization 1.9999992
augmentation part 2.4510300 magnetization 0.0647066
free energy = -0.112314579319E+03 energy without entropy= -0.112320377224E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 103( 2) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.9608900E-04 (-0.1422030E-03)
number of electron 54.0000049 magnetization 1.9999992
augmentation part 2.4509586 magnetization 0.0647193
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9440
0.9440
free energy = -0.112314675408E+03 energy without entropy= -0.112320473313E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 103( 3) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) : 0.7518533E-05 (-0.5230011E-05)
number of electron 54.0000049 magnetization 1.9999992
augmentation part 2.4509586 magnetization 0.0647193
free energy = -0.112314667889E+03 energy without entropy= -0.112320465795E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.0369 2 -59.0211 3 -58.9099 4 -59.6515 5 -59.6393
6 -59.7552 7 -42.8259 8 -42.3419 9 -42.3240 10 -41.9019
11 -41.9821 12 -41.8679 13 -41.8676 14 -41.8484 15 -41.9411
16 -41.9834 17 -42.0655 18 -41.9893 19 -80.4711 20 -80.4997
21 -80.5915
E-fermi : -4.3792 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 -25.6210 1.00000
2 -25.0488 1.00000
3 -24.9684 1.00000
4 -18.9789 1.00000
5 -17.3424 1.00000
6 -16.8227 1.00000
7 -16.5645 1.00000
8 -14.1396 1.00000
9 -13.2387 1.00000
10 -12.0154 1.00000
11 -11.7376 1.00000
12 -11.2773 1.00000
13 -11.1236 1.00000
14 -10.9071 1.00000
15 -10.8296 1.00000
16 -10.6765 1.00000
17 -10.6577 1.00000
18 -10.4730 1.00000
19 -10.3719 1.00000
20 -8.3816 1.00000
21 -7.6684 1.00000
22 -7.4169 1.00000
23 -7.2240 1.00000
24 -7.0439 1.00000
25 -6.9319 1.00000
26 -6.4359 1.00000
27 -5.4400 1.00000
28 -4.5476 1.00000
29 -1.0974 -0.00000
30 -0.5587 -0.00000
31 -0.3664 -0.00000
32 -0.3060 -0.00000
33 -0.0887 -0.00000
34 0.0156 -0.00000
35 0.0824 -0.00000
36 0.1664 -0.00000
37 0.2104 -0.00000
38 0.2302 -0.00000
39 0.2972 -0.00000
40 0.3281 -0.00000
41 0.3551 -0.00000
42 0.3856 -0.00000
43 0.4116 -0.00000
44 0.4751 -0.00000
45 0.4997 -0.00000
46 0.5113 -0.00000
47 0.5626 -0.00000
48 0.5731 -0.00000
49 0.6076 -0.00000
50 0.6314 -0.00000
51 0.6698 -0.00000
52 0.6842 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5074 1.00000
2 -24.9347 1.00000
3 -24.8613 1.00000
4 -18.5804 1.00000
5 -17.3064 1.00000
6 -16.7928 1.00000
7 -16.5373 1.00000
8 -13.6627 1.00000
9 -13.1196 1.00000
10 -11.9438 1.00000
11 -11.6662 1.00000
12 -11.0204 1.00000
13 -10.9628 1.00000
14 -10.8804 1.00000
15 -10.7932 1.00000
16 -10.6560 1.00000
17 -10.6318 1.00000
18 -10.3456 1.00000
19 -10.1513 1.00000
20 -8.0779 1.00000
21 -7.5949 1.00000
22 -7.2713 1.00000
23 -7.1414 1.00000
24 -6.8423 1.00000
25 -6.8203 1.00000
26 -6.3781 1.00000
27 -2.9299 -0.00000
28 -2.8570 -0.00000
29 -0.8141 -0.00000
30 -0.4833 -0.00000
31 -0.2441 -0.00000
32 -0.2006 -0.00000
33 -0.0507 -0.00000
34 0.1113 -0.00000
35 0.1725 -0.00000
36 0.1884 -0.00000
37 0.2851 -0.00000
38 0.2888 -0.00000
39 0.3359 -0.00000
40 0.3816 -0.00000
41 0.4231 -0.00000
42 0.4472 -0.00000
43 0.4916 -0.00000
44 0.5298 -0.00000
45 0.5417 -0.00000
46 0.5680 -0.00000
47 0.5914 -0.00000
48 0.6199 -0.00000
49 0.6478 -0.00000
50 0.6700 -0.00000
51 0.6955 -0.00000
52 0.7168 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.689 27.477 0.001 0.002 0.001 0.001 0.003 0.002
27.477 38.350 0.001 0.002 0.002 0.002 0.003 0.003
0.001 0.001 4.367 0.003 -0.000 8.147 0.005 -0.000
0.002 0.002 0.003 4.369 0.000 0.005 8.151 0.000
0.001 0.002 -0.000 0.000 4.365 -0.000 0.000 8.144
0.001 0.002 8.147 0.005 -0.000 15.209 0.009 -0.000
0.003 0.003 0.005 8.151 0.000 0.009 15.217 0.000
0.002 0.003 -0.000 0.000 8.144 -0.000 0.000 15.204
pseudopotential strength for first ion, spin component: 2
19.619 27.380 -0.012 -0.019 -0.001 -0.022 -0.036 -0.002
27.380 38.216 -0.016 -0.027 -0.002 -0.031 -0.050 -0.003
-0.012 -0.016 4.339 -0.005 -0.002 8.095 -0.009 -0.003
-0.019 -0.027 -0.005 4.333 -0.001 -0.009 8.084 -0.002
-0.001 -0.002 -0.002 -0.001 4.342 -0.003 -0.002 8.100
-0.022 -0.031 8.095 -0.009 -0.003 15.113 -0.017 -0.005
-0.036 -0.050 -0.009 8.084 -0.002 -0.017 15.093 -0.004
-0.002 -0.003 -0.003 -0.002 8.100 -0.005 -0.004 15.122
total augmentation occupancy for first ion, spin component: 1
10.217 -5.334 -1.679 -2.500 -0.118 0.610 0.896 0.037
-5.334 3.107 1.137 1.684 0.068 -0.365 -0.530 -0.017
-1.679 1.137 5.040 -1.074 -0.379 -1.605 0.437 0.164
-2.500 1.684 -1.074 3.361 -0.314 0.437 -0.935 0.120
-0.118 0.068 -0.379 -0.314 5.468 0.164 0.119 -1.773
0.610 -0.365 -1.605 0.437 0.164 0.542 -0.159 -0.064
0.896 -0.530 0.437 -0.935 0.119 -0.159 0.296 -0.043
0.037 -0.017 0.164 0.120 -1.773 -0.064 -0.043 0.600
total augmentation occupancy for first ion, spin component: 2
0.599 -0.399 -0.011 -0.033 -0.008 -0.014 -0.018 -0.001
-0.399 0.365 0.160 0.274 0.032 -0.008 -0.015 -0.002
-0.011 0.160 0.270 0.257 0.026 -0.055 -0.009 0.001
-0.033 0.274 0.257 0.530 0.041 -0.010 -0.060 0.000
-0.008 0.032 0.026 0.041 0.120 0.001 -0.001 -0.048
-0.014 -0.008 -0.055 -0.010 0.001 0.017 -0.004 -0.002
-0.018 -0.015 -0.009 -0.060 -0.001 -0.004 0.011 -0.001
-0.001 -0.002 0.001 0.000 -0.048 -0.002 -0.001 0.019
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1591.05007 1403.20153 245.80162 171.08061 -404.50785 -286.39018
Hartree 2094.04410 1946.73454 1109.08643 92.28523 -327.31765 -232.99832
E(xc) -214.35697 -214.24904 -215.08759 0.35615 0.00066 0.09664
Local -4239.71393 -3905.84596 -1940.39414 -253.40497 728.78148 516.46674
n-local -86.65649 -90.37035 -95.91513 0.99746 -1.62208 -3.61025
augment 13.43813 14.24128 16.05470 -0.33334 0.27105 0.97830
Kinetic 837.90565 842.26681 876.23752 -10.86319 4.39722 5.32684
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.3453051 -3.0770390 -3.2724581 0.1179532 0.0028422 -0.1302393
in kB -0.4466477 -0.4108302 -0.4369215 0.0157485 0.0003795 -0.0173889
external PRESSURE = -0.4314665 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.323E+02 -.602E+02 -.122E+03 0.321E+02 0.609E+02 0.123E+03 0.197E+00 -.660E+00 -.996E+00 -.272E-02 -.347E-02 -.308E-02
0.494E+02 0.115E+03 0.113E+02 -.493E+02 -.118E+03 -.993E+01 -.107E+00 0.281E+01 -.137E+01 -.641E-02 -.731E-02 -.127E-02
-.303E+02 -.788E+02 -.283E+02 0.309E+02 0.804E+02 0.286E+02 -.578E+00 -.146E+01 -.234E+00 -.161E-03 0.568E-02 0.506E-03
0.152E+03 0.116E+03 -.792E+02 -.159E+03 -.118E+03 0.812E+02 0.603E+01 0.242E+01 -.197E+01 0.179E-02 0.141E-02 -.319E-02
-.174E+03 -.106E+03 0.509E+02 0.178E+03 0.111E+03 -.527E+02 -.480E+01 -.462E+01 0.182E+01 0.728E-02 -.284E-02 0.219E-02
0.134E+03 -.158E+03 -.195E+02 -.139E+03 0.163E+03 0.211E+02 0.441E+01 -.506E+01 -.163E+01 -.498E-02 -.573E-02 0.134E-02
0.347E+02 0.246E+02 0.390E+02 -.381E+02 -.267E+02 -.432E+02 0.342E+01 0.207E+01 0.421E+01 -.218E-03 -.210E-03 0.351E-03
0.525E+01 -.521E+02 0.263E+02 -.585E+01 0.566E+02 -.291E+02 0.601E+00 -.458E+01 0.285E+01 -.869E-04 -.552E-04 0.219E-03
-.302E+02 -.926E+01 -.467E+02 0.333E+02 0.959E+01 0.513E+02 -.317E+01 -.335E+00 -.460E+01 0.117E-03 0.241E-03 0.223E-03
0.112E+02 0.749E+02 -.322E+02 -.108E+02 -.801E+02 0.342E+02 -.496E+00 0.529E+01 -.199E+01 0.114E-02 -.857E-03 0.305E-03
0.420E+02 -.172E+02 -.631E+02 -.439E+02 0.204E+02 0.673E+02 0.194E+01 -.319E+01 -.412E+01 -.710E-03 0.160E-02 0.733E-03
0.638E+02 0.224E+02 0.380E+02 -.675E+02 -.223E+02 -.421E+02 0.371E+01 -.191E-01 0.418E+01 -.115E-02 -.204E-04 -.116E-02
-.800E+02 0.161E+02 0.910E+01 0.851E+02 -.185E+02 -.936E+01 -.511E+01 0.241E+01 0.257E+00 -.791E-04 0.364E-03 0.496E-03
-.139E+02 -.389E+02 0.664E+02 0.127E+02 0.412E+02 -.714E+02 0.114E+01 -.232E+01 0.498E+01 0.237E-02 -.874E-03 0.175E-03
-.304E+02 -.602E+02 -.389E+02 0.306E+02 0.642E+02 0.427E+02 -.201E+00 -.402E+01 -.383E+01 0.914E-03 -.219E-02 -.158E-03
0.787E+02 -.814E+00 0.342E+01 -.840E+02 -.102E+01 -.372E+01 0.529E+01 0.182E+01 0.286E+00 -.151E-02 -.178E-04 0.518E-03
0.822E+01 -.455E+02 -.631E+02 -.723E+01 0.473E+02 0.683E+02 -.972E+00 -.180E+01 -.521E+01 -.563E-03 -.811E-03 0.137E-02
0.108E+02 -.697E+02 0.394E+02 -.102E+02 0.742E+02 -.429E+02 -.559E+00 -.439E+01 0.352E+01 -.388E-03 0.212E-03 -.929E-03
-.883E+02 0.189E+03 -.372E+02 0.115E+03 -.209E+03 0.299E+02 -.269E+02 0.207E+02 0.733E+01 -.246E-02 0.340E-01 -.162E-01
-.142E+03 0.127E+03 0.466E+02 0.146E+03 -.160E+03 -.534E+02 -.350E+01 0.333E+02 0.683E+01 0.835E-02 -.129E-01 -.309E-01
0.540E+02 -.378E+02 0.160E+03 -.500E+02 0.254E+02 -.189E+03 -.385E+01 0.124E+02 0.294E+02 -.234E-01 -.544E-01 0.658E-02
-----------------------------------------------------------------------------------------------
0.236E+02 -.508E+02 -.397E+02 0.213E-13 -.213E-13 -.284E-13 -.236E+02 0.508E+02 0.397E+02 -.229E-01 -.481E-01 -.419E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.37681 9.68550 10.75463 -0.008074 -0.009430 0.039957
23.59399 9.89931 9.28023 -0.010538 -0.048852 0.004501
24.16257 11.01764 9.65049 0.023089 0.072385 0.013325
4.62981 7.71380 11.47661 -0.000001 -0.004614 -0.034899
8.76510 10.48962 9.66836 0.001965 0.031084 0.008604
4.38934 11.53991 10.20924 -0.033985 0.002507 0.006176
22.95382 9.52627 8.48483 -0.001483 0.004218 -0.006235
24.04464 11.95092 9.07539 0.002592 -0.021734 0.011973
24.78478 11.09041 10.55049 -0.013107 -0.007787 -0.019190
4.72496 6.68874 11.86251 -0.024835 0.007132 -0.012659
4.25322 8.35842 12.28836 0.005120 0.015177 0.025758
3.89849 7.72198 10.65081 0.026459 -0.000916 0.007368
9.75934 10.02020 9.61885 -0.039784 0.006717 -0.006083
8.53666 10.94615 8.69159 -0.016703 -0.009386 0.005139
8.79195 11.28432 10.43443 -0.010708 -0.023499 -0.012637
3.35051 11.17617 10.15493 0.021415 -0.015999 -0.009989
4.58880 11.88362 11.23700 0.016364 0.006693 0.027889
4.50027 12.39300 9.52473 -0.000192 0.027211 -0.024559
5.91826 8.12169 11.01905 -0.013760 -0.002184 0.008440
7.81518 9.47212 9.98223 0.016579 0.004857 -0.009143
5.28692 10.50626 9.80623 0.059587 -0.033579 -0.023736
-----------------------------------------------------------------------------------
total drift: -0.012923 0.003854 -0.007103
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.3146678894 eV
energy without entropy= -112.3204657948 energy(sigma->0) = -112.31660052
d Force = 0.1711360E-03[ 0.129E-04, 0.329E-03] d Energy = 0.1790947E-03-0.796E-05
d Force =-0.1842600E+00[-0.184E+00,-0.184E+00] d Ewald =-0.1842601E+00 0.470E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 104( 1) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.2810416E-03 (-0.6058252E-02)
number of electron 54.0000055 magnetization 1.9999992
augmentation part 2.4509965 magnetization 0.0647305
free energy = -0.112314956450E+03 energy without entropy= -0.112320754355E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 104( 2) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.1124894E-03 (-0.1353565E-03)
number of electron 54.0000055 magnetization 1.9999992
augmentation part 2.4507458 magnetization 0.0647655
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8940
0.8940
free energy = -0.112315068939E+03 energy without entropy= -0.112320866844E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 104( 3) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.5693782E-05 (-0.3950386E-05)
number of electron 54.0000055 magnetization 1.9999992
augmentation part 2.4507458 magnetization 0.0647655
free energy = -0.112315074633E+03 energy without entropy= -0.112320872538E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.0378 2 -59.0226 3 -58.9094 4 -59.6498 5 -59.6388
6 -59.7526 7 -42.8319 8 -42.3463 9 -42.3267 10 -41.9068
11 -41.9828 12 -41.8784 13 -41.8700 14 -41.8496 15 -41.9468
16 -41.9900 17 -42.0651 18 -41.9878 19 -80.4694 20 -80.4989
21 -80.5886
E-fermi : -4.3808 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 -25.6175 1.00000
2 -25.0436 1.00000
3 -24.9681 1.00000
4 -18.9738 1.00000
5 -17.3429 1.00000
6 -16.8233 1.00000
7 -16.5667 1.00000
8 -14.1455 1.00000
9 -13.2369 1.00000
10 -12.0110 1.00000
11 -11.7378 1.00000
12 -11.2775 1.00000
13 -11.1241 1.00000
14 -10.9076 1.00000
15 -10.8303 1.00000
16 -10.6797 1.00000
17 -10.6586 1.00000
18 -10.4712 1.00000
19 -10.3727 1.00000
20 -8.3827 1.00000
21 -7.6687 1.00000
22 -7.4167 1.00000
23 -7.2226 1.00000
24 -7.0403 1.00000
25 -6.9315 1.00000
26 -6.4355 1.00000
27 -5.4462 1.00000
28 -4.5492 1.00000
29 -1.1034 -0.00000
30 -0.5590 -0.00000
31 -0.3672 -0.00000
32 -0.3139 -0.00000
33 -0.0888 -0.00000
34 0.0161 -0.00000
35 0.0813 -0.00000
36 0.1675 -0.00000
37 0.2144 -0.00000
38 0.2282 -0.00000
39 0.2947 -0.00000
40 0.3300 -0.00000
41 0.3513 -0.00000
42 0.3876 -0.00000
43 0.4073 -0.00000
44 0.4788 -0.00000
45 0.4998 -0.00000
46 0.5090 -0.00000
47 0.5656 -0.00000
48 0.5745 -0.00000
49 0.6083 -0.00000
50 0.6306 -0.00000
51 0.6722 -0.00000
52 0.6854 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5040 1.00000
2 -24.9294 1.00000
3 -24.8608 1.00000
4 -18.5755 1.00000
5 -17.3070 1.00000
6 -16.7934 1.00000
7 -16.5394 1.00000
8 -13.6685 1.00000
9 -13.1177 1.00000
10 -11.9393 1.00000
11 -11.6664 1.00000
12 -11.0212 1.00000
13 -10.9628 1.00000
14 -10.8806 1.00000
15 -10.7942 1.00000
16 -10.6595 1.00000
17 -10.6324 1.00000
18 -10.3465 1.00000
19 -10.1509 1.00000
20 -8.0785 1.00000
21 -7.5951 1.00000
22 -7.2707 1.00000
23 -7.1400 1.00000
24 -6.8384 1.00000
25 -6.8198 1.00000
26 -6.3777 1.00000
27 -2.9337 -0.00000
28 -2.8598 -0.00000
29 -0.8195 -0.00000
30 -0.4799 -0.00000
31 -0.2426 -0.00000
32 -0.1845 -0.00000
33 -0.0491 -0.00000
34 0.1125 -0.00000
35 0.1715 -0.00000
36 0.1892 -0.00000
37 0.2849 -0.00000
38 0.2928 -0.00000
39 0.3361 -0.00000
40 0.3821 -0.00000
41 0.4258 -0.00000
42 0.4466 -0.00000
43 0.4911 -0.00000
44 0.5335 -0.00000
45 0.5446 -0.00000
46 0.5724 -0.00000
47 0.5922 -0.00000
48 0.6185 -0.00000
49 0.6477 -0.00000
50 0.6708 -0.00000
51 0.6970 -0.00000
52 0.7161 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.689 27.477 0.001 0.002 0.001 0.001 0.003 0.002
27.477 38.350 0.001 0.002 0.002 0.002 0.003 0.003
0.001 0.001 4.367 0.003 -0.000 8.147 0.005 -0.000
0.002 0.002 0.003 4.369 0.000 0.005 8.151 0.000
0.001 0.002 -0.000 0.000 4.365 -0.000 0.000 8.144
0.001 0.002 8.147 0.005 -0.000 15.209 0.009 -0.000
0.003 0.003 0.005 8.151 0.000 0.009 15.217 0.000
0.002 0.003 -0.000 0.000 8.144 -0.000 0.000 15.204
pseudopotential strength for first ion, spin component: 2
19.619 27.380 -0.012 -0.019 -0.001 -0.022 -0.036 -0.002
27.380 38.216 -0.016 -0.027 -0.002 -0.031 -0.050 -0.003
-0.012 -0.016 4.339 -0.005 -0.002 8.095 -0.009 -0.003
-0.019 -0.027 -0.005 4.333 -0.001 -0.009 8.084 -0.002
-0.001 -0.002 -0.002 -0.001 4.342 -0.003 -0.002 8.100
-0.022 -0.031 8.095 -0.009 -0.003 15.113 -0.017 -0.005
-0.036 -0.050 -0.009 8.084 -0.002 -0.017 15.093 -0.004
-0.002 -0.003 -0.003 -0.002 8.100 -0.005 -0.004 15.122
total augmentation occupancy for first ion, spin component: 1
10.203 -5.326 -1.672 -2.502 -0.109 0.607 0.897 0.034
-5.326 3.102 1.133 1.686 0.062 -0.363 -0.530 -0.014
-1.672 1.133 5.033 -1.072 -0.376 -1.603 0.436 0.163
-2.502 1.686 -1.072 3.361 -0.317 0.437 -0.935 0.120
-0.109 0.062 -0.376 -0.317 5.458 0.163 0.120 -1.770
0.607 -0.363 -1.603 0.437 0.163 0.541 -0.159 -0.063
0.897 -0.530 0.436 -0.935 0.120 -0.159 0.296 -0.044
0.034 -0.014 0.163 0.120 -1.770 -0.063 -0.044 0.599
total augmentation occupancy for first ion, spin component: 2
0.599 -0.399 -0.011 -0.033 -0.008 -0.013 -0.018 -0.001
-0.399 0.365 0.160 0.275 0.032 -0.008 -0.015 -0.002
-0.011 0.160 0.269 0.256 0.026 -0.055 -0.009 0.001
-0.033 0.275 0.256 0.531 0.041 -0.010 -0.060 0.000
-0.008 0.032 0.026 0.041 0.120 0.001 -0.001 -0.048
-0.013 -0.008 -0.055 -0.010 0.001 0.017 -0.004 -0.002
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-0.001 -0.002 0.001 0.000 -0.048 -0.002 -0.001 0.018
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1590.70307 1403.06657 246.15642 171.29993 -404.83203 -286.33934
Hartree 2093.88665 1946.77017 1109.12293 92.43779 -327.48952 -232.98724
E(xc) -214.36138 -214.25211 -215.09054 0.35631 -0.00021 0.09660
Local -4239.21830 -3905.78515 -1940.71709 -253.78212 729.24734 516.42180
n-local -86.67821 -90.39029 -95.91562 0.99499 -1.62169 -3.61963
augment 13.43808 14.24096 16.04965 -0.33286 0.27274 0.97959
Kinetic 837.99566 842.27997 876.21180 -10.85707 4.42576 5.33379
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2902929 -3.1257348 -3.2383011 0.1169747 0.0023769 -0.1144308
in kB -0.4393027 -0.4173318 -0.4323610 0.0156179 0.0003174 -0.0152782
external PRESSURE = -0.4296652 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.320E+02 -.600E+02 -.122E+03 0.318E+02 0.606E+02 0.123E+03 0.180E+00 -.681E+00 -.988E+00 -.246E-02 -.352E-02 0.160E-02
0.492E+02 0.115E+03 0.112E+02 -.491E+02 -.118E+03 -.980E+01 -.994E-01 0.283E+01 -.136E+01 0.199E-02 0.656E-02 0.410E-02
-.302E+02 -.787E+02 -.282E+02 0.307E+02 0.802E+02 0.285E+02 -.581E+00 -.148E+01 -.239E+00 -.416E-02 -.526E-02 -.221E-02
0.153E+03 0.115E+03 -.792E+02 -.159E+03 -.118E+03 0.811E+02 0.604E+01 0.242E+01 -.196E+01 0.153E-02 0.303E-02 0.245E-02
-.174E+03 -.106E+03 0.510E+02 0.178E+03 0.111E+03 -.528E+02 -.480E+01 -.463E+01 0.182E+01 0.721E-02 -.387E-02 0.200E-02
0.134E+03 -.158E+03 -.195E+02 -.139E+03 0.163E+03 0.211E+02 0.442E+01 -.505E+01 -.163E+01 -.406E-02 -.103E-03 0.335E-02
0.347E+02 0.246E+02 0.390E+02 -.382E+02 -.267E+02 -.433E+02 0.343E+01 0.207E+01 0.422E+01 -.488E-03 0.125E-03 -.258E-03
0.526E+01 -.521E+02 0.263E+02 -.586E+01 0.566E+02 -.291E+02 0.602E+00 -.459E+01 0.286E+01 -.221E-03 0.112E-03 -.235E-03
-.302E+02 -.926E+01 -.467E+02 0.333E+02 0.959E+01 0.513E+02 -.317E+01 -.334E+00 -.461E+01 0.819E-04 -.233E-03 0.257E-03
0.113E+02 0.749E+02 -.322E+02 -.108E+02 -.802E+02 0.341E+02 -.492E+00 0.530E+01 -.199E+01 0.141E-02 -.943E-03 0.876E-03
0.420E+02 -.172E+02 -.631E+02 -.439E+02 0.204E+02 0.673E+02 0.194E+01 -.320E+01 -.412E+01 -.514E-03 0.123E-02 0.360E-03
0.638E+02 0.223E+02 0.381E+02 -.675E+02 -.223E+02 -.423E+02 0.371E+01 -.242E-01 0.420E+01 -.212E-02 0.152E-03 -.150E-02
-.800E+02 0.161E+02 0.915E+01 0.851E+02 -.185E+02 -.942E+01 -.511E+01 0.242E+01 0.260E+00 0.165E-02 -.356E-03 0.491E-03
-.139E+02 -.389E+02 0.664E+02 0.127E+02 0.412E+02 -.714E+02 0.115E+01 -.232E+01 0.498E+01 0.252E-02 -.323E-03 -.945E-03
-.304E+02 -.603E+02 -.389E+02 0.306E+02 0.643E+02 0.427E+02 -.204E+00 -.402E+01 -.383E+01 0.100E-02 -.594E-03 0.158E-02
0.787E+02 -.714E+00 0.345E+01 -.840E+02 -.114E+01 -.375E+01 0.530E+01 0.184E+01 0.289E+00 -.180E-02 0.931E-03 0.892E-03
0.823E+01 -.455E+02 -.631E+02 -.724E+01 0.473E+02 0.683E+02 -.974E+00 -.180E+01 -.522E+01 -.119E-02 -.548E-03 0.116E-03
0.108E+02 -.697E+02 0.394E+02 -.103E+02 0.741E+02 -.429E+02 -.557E+00 -.439E+01 0.352E+01 -.999E-03 -.509E-03 0.765E-03
-.884E+02 0.189E+03 -.372E+02 0.115E+03 -.209E+03 0.299E+02 -.269E+02 0.207E+02 0.733E+01 0.404E-02 0.277E-01 -.171E-01
-.142E+03 0.127E+03 0.464E+02 0.146E+03 -.160E+03 -.532E+02 -.351E+01 0.333E+02 0.682E+01 -.537E-02 -.140E-01 -.147E-01
0.538E+02 -.380E+02 0.160E+03 -.497E+02 0.257E+02 -.189E+03 -.392E+01 0.123E+02 0.295E+02 -.548E-01 -.272E-01 0.211E-01
-----------------------------------------------------------------------------------------------
0.236E+02 -.507E+02 -.398E+02 0.142E-13 0.711E-13 -.284E-13 -.236E+02 0.507E+02 0.398E+02 -.568E-01 -.176E-01 0.304E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.37703 9.68509 10.75588 -0.017229 -0.015919 0.031165
23.59420 9.89842 9.28022 0.022303 0.008950 0.031872
24.16265 11.01791 9.65053 -0.000881 0.017044 -0.000530
4.62916 7.71342 11.47660 0.024555 0.009741 -0.021114
8.76442 10.49016 9.66842 -0.000343 0.022261 -0.000556
4.38960 11.54021 10.20909 -0.000057 -0.004861 -0.000734
22.95392 9.52677 8.48512 -0.013906 -0.006437 -0.022968
24.04463 11.95078 9.07552 0.000055 -0.015105 0.005857
24.78450 11.09054 10.55035 -0.006743 -0.006931 -0.011374
4.72342 6.68864 11.86202 -0.023166 -0.008217 -0.007722
4.25359 8.35806 12.28869 -0.000955 0.016032 0.025902
3.89965 7.72260 10.65061 0.001656 -0.000313 -0.010819
9.75795 10.02010 9.61829 -0.027518 0.008724 -0.007958
8.53492 10.94593 8.69169 -0.015095 -0.005833 0.001957
8.79185 11.28475 10.43386 -0.009832 -0.013980 -0.003521
3.35217 11.17495 10.15437 -0.000884 -0.021638 -0.009690
4.58913 11.88386 11.23676 0.014904 0.007574 0.030457
4.50001 12.39333 9.52452 -0.000775 0.027175 -0.024486
5.91820 8.12060 11.01967 -0.005060 0.012795 0.004665
7.81535 9.47257 9.98308 0.003814 -0.006308 0.000325
5.28906 10.50735 9.80570 0.055158 -0.024752 -0.010728
-----------------------------------------------------------------------------------
total drift: -0.015771 0.006456 -0.004767
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.3150746328 eV
energy without entropy= -112.3208725381 energy(sigma->0) = -112.31700727
d Force = 0.3770759E-03[ 0.270E-03, 0.484E-03] d Energy = 0.4067433E-03-0.297E-04
d Force = 0.1271446E+00[ 0.128E+00, 0.126E+00] d Ewald = 0.1271448E+00-0.146E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000407 1 .order -0.000377 -0.000484 -0.000270
(g-gl).g = 0.167E-02 g.g = 0.142E-02 gl.gl = 0.183E-02
g(Force) = 0.142E-02 g(Stress)= 0.000E+00 ortho = 0.381E-04
gamma = 0.91384
trial = 0.33205
opt step = 0.75009 (harmonic = 0.75009) maximal distance =0.00484865
next E = -112.315215 (d E = -0.00055)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 105( 1) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) : 0.5282512E-05 (-0.9576097E-02)
number of electron 54.0000062 magnetization 1.9999992
augmentation part 2.4508518 magnetization 0.0648018
free energy = -0.112315063656E+03 energy without entropy= -0.112320861562E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 105( 2) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.1635931E-03 (-0.2126756E-03)
number of electron 54.0000062 magnetization 1.9999992
augmentation part 2.4505410 magnetization 0.0648447
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8991
0.8991
free energy = -0.112315227250E+03 energy without entropy= -0.112321025155E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 105( 3) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) : 0.9351547E-05 (-0.6334806E-05)
number of electron 54.0000062 magnetization 1.9999992
augmentation part 2.4505410 magnetization 0.0648447
free energy = -0.112315217898E+03 energy without entropy= -0.112321015803E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.0385 2 -59.0249 3 -58.9100 4 -59.6478 5 -59.6361
6 -59.7512 7 -42.8382 8 -42.3510 9 -42.3295 10 -41.9130
11 -41.9844 12 -41.8906 13 -41.8714 14 -41.8499 15 -41.9521
16 -41.9992 17 -42.0668 18 -41.9887 19 -80.4675 20 -80.4973
21 -80.5842
E-fermi : -4.3829 XC(G=0): -0.2774 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.6129 1.00000
2 -25.0369 1.00000
3 -24.9673 1.00000
4 -18.9689 1.00000
5 -17.3433 1.00000
6 -16.8243 1.00000
7 -16.5688 1.00000
8 -14.1519 1.00000
9 -13.2344 1.00000
10 -12.0054 1.00000
11 -11.7376 1.00000
12 -11.2779 1.00000
13 -11.1245 1.00000
14 -10.9084 1.00000
15 -10.8311 1.00000
16 -10.6841 1.00000
17 -10.6586 1.00000
18 -10.4691 1.00000
19 -10.3734 1.00000
20 -8.3840 1.00000
21 -7.6687 1.00000
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23 -7.2203 1.00000
24 -7.0361 1.00000
25 -6.9306 1.00000
26 -6.4347 1.00000
27 -5.4537 1.00000
28 -4.5513 1.00000
29 -1.1103 -0.00000
30 -0.5605 -0.00000
31 -0.3676 -0.00000
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33 -0.0895 -0.00000
34 0.0165 -0.00000
35 0.0911 -0.00000
36 0.1627 -0.00000
37 0.2241 -0.00000
38 0.2325 -0.00000
39 0.2907 -0.00000
40 0.3296 -0.00000
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48 0.5781 -0.00000
49 0.6048 -0.00000
50 0.6343 -0.00000
51 0.6670 -0.00000
52 0.6886 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4993 1.00000
2 -24.9226 1.00000
3 -24.8597 1.00000
4 -18.5707 1.00000
5 -17.3074 1.00000
6 -16.7944 1.00000
7 -16.5415 1.00000
8 -13.6747 1.00000
9 -13.1151 1.00000
10 -11.9335 1.00000
11 -11.6661 1.00000
12 -11.0223 1.00000
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15 -10.7951 1.00000
16 -10.6642 1.00000
17 -10.6322 1.00000
18 -10.3471 1.00000
19 -10.1503 1.00000
20 -8.0791 1.00000
21 -7.5949 1.00000
22 -7.2697 1.00000
23 -7.1377 1.00000
24 -6.8340 1.00000
25 -6.8188 1.00000
26 -6.3767 1.00000
27 -2.9375 -0.00000
28 -2.8632 -0.00000
29 -0.8258 -0.00000
30 -0.4768 -0.00000
31 -0.2409 -0.00000
32 -0.1749 -0.00000
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47 0.6018 -0.00000
48 0.6177 -0.00000
49 0.6514 -0.00000
50 0.6731 -0.00000
51 0.6955 -0.00000
52 0.7222 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.689 27.477 0.001 0.002 0.001 0.001 0.003 0.002
27.477 38.350 0.001 0.002 0.002 0.002 0.004 0.003
0.001 0.001 4.367 0.003 -0.000 8.147 0.005 -0.000
0.002 0.002 0.003 4.369 0.000 0.005 8.151 0.000
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0.001 0.002 8.147 0.005 -0.000 15.209 0.009 -0.000
0.003 0.004 0.005 8.151 0.000 0.009 15.217 0.000
0.002 0.003 -0.000 0.000 8.144 -0.000 0.000 15.204
pseudopotential strength for first ion, spin component: 2
19.619 27.380 -0.012 -0.019 -0.001 -0.022 -0.036 -0.002
27.380 38.216 -0.016 -0.027 -0.002 -0.031 -0.050 -0.003
-0.012 -0.016 4.339 -0.005 -0.002 8.095 -0.009 -0.003
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-0.001 -0.002 -0.002 -0.001 4.342 -0.003 -0.002 8.100
-0.022 -0.031 8.095 -0.009 -0.003 15.113 -0.017 -0.005
-0.036 -0.050 -0.009 8.084 -0.002 -0.017 15.093 -0.004
-0.002 -0.003 -0.003 -0.002 8.100 -0.005 -0.004 15.122
total augmentation occupancy for first ion, spin component: 1
10.186 -5.316 -1.663 -2.505 -0.098 0.604 0.898 0.029
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-1.663 1.127 5.024 -1.071 -0.374 -1.599 0.436 0.162
-2.505 1.687 -1.071 3.360 -0.319 0.436 -0.935 0.121
-0.098 0.055 -0.374 -0.319 5.447 0.162 0.121 -1.765
0.604 -0.361 -1.599 0.436 0.162 0.540 -0.158 -0.063
0.898 -0.531 0.436 -0.935 0.121 -0.158 0.296 -0.044
0.029 -0.012 0.162 0.121 -1.765 -0.063 -0.044 0.598
total augmentation occupancy for first ion, spin component: 2
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-0.399 0.364 0.160 0.275 0.031 -0.008 -0.015 -0.002
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-0.013 -0.008 -0.054 -0.010 0.001 0.017 -0.004 -0.002
-0.018 -0.015 -0.009 -0.060 -0.001 -0.004 0.011 -0.001
-0.001 -0.002 0.001 0.000 -0.048 -0.002 -0.001 0.018
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1590.26460 1402.89597 246.60315 171.57737 -405.24033 -286.27528
Hartree 2093.68261 1946.81955 1109.16900 92.62340 -327.70176 -232.97226
E(xc) -214.36701 -214.25619 -215.09444 0.35632 -0.00139 0.09664
Local -4238.58442 -3905.71609 -1941.11879 -254.25439 729.82571 516.36625
n-local -86.70754 -90.41988 -95.92234 0.99133 -1.62047 -3.63289
augment 13.43811 14.24057 16.04334 -0.33224 0.27460 0.98134
Kinetic 838.11307 842.29778 876.18261 -10.84976 4.45803 5.34519
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2164241 -3.1941486 -3.1933290 0.1120349 -0.0056044 -0.0910035
in kB -0.4294401 -0.4264660 -0.4263566 0.0149583 -0.0007483 -0.0121503
external PRESSURE = -0.4274209 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.318E+02 -.597E+02 -.122E+03 0.316E+02 0.604E+02 0.123E+03 0.157E+00 -.706E+00 -.982E+00 -.342E-02 -.380E-02 0.294E-02
0.490E+02 0.115E+03 0.110E+02 -.488E+02 -.118E+03 -.964E+01 -.887E-01 0.286E+01 -.134E+01 0.252E-02 0.830E-02 0.490E-02
-.300E+02 -.786E+02 -.281E+02 0.306E+02 0.800E+02 0.284E+02 -.585E+00 -.151E+01 -.246E+00 -.480E-02 -.575E-02 -.278E-02
0.153E+03 0.115E+03 -.791E+02 -.159E+03 -.118E+03 0.811E+02 0.606E+01 0.242E+01 -.194E+01 0.124E-02 0.379E-02 0.340E-02
-.174E+03 -.107E+03 0.511E+02 0.178E+03 0.111E+03 -.530E+02 -.480E+01 -.464E+01 0.182E+01 0.880E-02 -.485E-02 0.320E-02
0.134E+03 -.157E+03 -.195E+02 -.139E+03 0.162E+03 0.211E+02 0.445E+01 -.503E+01 -.163E+01 -.643E-02 0.114E-02 0.487E-02
0.348E+02 0.245E+02 0.390E+02 -.382E+02 -.266E+02 -.433E+02 0.344E+01 0.206E+01 0.423E+01 -.650E-03 0.130E-03 -.424E-03
0.527E+01 -.521E+02 0.263E+02 -.587E+01 0.567E+02 -.292E+02 0.603E+00 -.459E+01 0.286E+01 -.220E-03 0.294E-03 -.340E-03
-.302E+02 -.926E+01 -.467E+02 0.333E+02 0.959E+01 0.513E+02 -.317E+01 -.334E+00 -.461E+01 0.217E-03 -.175E-03 0.380E-03
0.114E+02 0.749E+02 -.321E+02 -.109E+02 -.803E+02 0.341E+02 -.488E+00 0.531E+01 -.199E+01 0.169E-02 -.126E-02 0.114E-02
0.419E+02 -.172E+02 -.632E+02 -.438E+02 0.204E+02 0.673E+02 0.193E+01 -.320E+01 -.413E+01 -.715E-03 0.164E-02 0.496E-03
0.638E+02 0.222E+02 0.382E+02 -.676E+02 -.222E+02 -.424E+02 0.372E+01 -.306E-01 0.422E+01 -.281E-02 0.226E-03 -.188E-02
-.801E+02 0.162E+02 0.921E+01 0.852E+02 -.186E+02 -.949E+01 -.512E+01 0.243E+01 0.264E+00 0.204E-02 -.398E-03 0.730E-03
-.138E+02 -.389E+02 0.665E+02 0.126E+02 0.412E+02 -.715E+02 0.116E+01 -.231E+01 0.498E+01 0.315E-02 -.343E-03 -.104E-02
-.305E+02 -.603E+02 -.389E+02 0.307E+02 0.643E+02 0.427E+02 -.208E+00 -.403E+01 -.384E+01 0.123E-02 -.653E-03 0.212E-02
0.788E+02 -.587E+00 0.349E+01 -.841E+02 -.130E+01 -.379E+01 0.531E+01 0.185E+01 0.294E+00 -.257E-02 0.134E-02 0.120E-02
0.824E+01 -.455E+02 -.631E+02 -.725E+01 0.473E+02 0.683E+02 -.975E+00 -.180E+01 -.522E+01 -.168E-02 -.436E-03 0.366E-03
0.109E+02 -.697E+02 0.394E+02 -.103E+02 0.741E+02 -.429E+02 -.554E+00 -.439E+01 0.352E+01 -.152E-02 -.334E-03 0.104E-02
-.885E+02 0.189E+03 -.372E+02 0.115E+03 -.209E+03 0.298E+02 -.269E+02 0.207E+02 0.733E+01 0.478E-02 0.349E-01 -.203E-01
-.142E+03 0.127E+03 0.461E+02 0.146E+03 -.160E+03 -.529E+02 -.352E+01 0.333E+02 0.682E+01 -.651E-02 -.173E-01 -.172E-01
0.535E+02 -.383E+02 0.160E+03 -.493E+02 0.261E+02 -.189E+03 -.403E+01 0.122E+02 0.295E+02 -.695E-01 -.331E-01 0.277E-01
-----------------------------------------------------------------------------------------------
0.237E+02 -.506E+02 -.399E+02 0.284E-13 -.213E-13 0.000E+00 -.237E+02 0.506E+02 0.399E+02 -.752E-01 -.167E-01 0.105E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.37731 9.68458 10.75746 -0.028154 -0.023081 0.015928
23.59445 9.89731 9.28021 0.065609 0.083670 0.069286
24.16275 11.01826 9.65057 -0.032035 -0.054674 -0.018803
4.62834 7.71293 11.47659 0.055639 0.027374 -0.003561
8.76357 10.49083 9.66848 -0.003152 0.010449 -0.012799
4.38993 11.54059 10.20890 0.042756 -0.014546 -0.008593
22.95406 9.52740 8.48549 -0.029917 -0.019759 -0.044162
24.04462 11.95059 9.07567 -0.003292 -0.005827 -0.001999
24.78415 11.09071 10.55017 0.001413 -0.005832 -0.000927
4.72149 6.68851 11.86140 -0.021016 -0.027359 -0.001101
4.25407 8.35760 12.28911 -0.008327 0.016802 0.025709
3.90110 7.72338 10.65035 -0.030142 0.000634 -0.034070
9.75619 10.01997 9.61760 -0.010826 0.010816 -0.010060
8.53273 10.94566 8.69183 -0.013473 -0.000921 -0.002547
8.79173 11.28529 10.43313 -0.008829 -0.000517 0.009492
3.35425 11.17343 10.15367 -0.028972 -0.028297 -0.008936
4.58955 11.88418 11.23646 0.012556 0.008411 0.032653
4.49969 12.39375 9.52425 -0.001761 0.026000 -0.023061
5.91813 8.11923 11.02045 0.006474 0.033370 -0.000454
7.81555 9.47313 9.98415 -0.011973 -0.018498 0.011776
5.29176 10.50873 9.80503 0.047421 -0.018215 0.006228
-----------------------------------------------------------------------------------
total drift: -0.017720 0.006753 -0.008306
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.3152178981 eV
energy without entropy= -112.3210158034 energy(sigma->0) = -112.31715053
d Force = 0.1550416E-03[-0.297E-04, 0.340E-03] d Energy = 0.1432653E-03 0.118E-04
d Force = 0.1623125E+00[ 0.164E+00, 0.161E+00] d Ewald = 0.1623128E+00-0.291E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 106( 1) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.1878820E-03 (-0.3058210E-02)
number of electron 54.0000066 magnetization 1.9999992
augmentation part 2.4505859 magnetization 0.0648420
free energy = -0.112315415132E+03 energy without entropy= -0.112321213037E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 106( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.6573694E-04 (-0.6284663E-04)
number of electron 54.0000066 magnetization 1.9999992
augmentation part 2.4506026 magnetization 0.0648494
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9180
0.9180
free energy = -0.112315480869E+03 energy without entropy= -0.112321278774E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 106( 3) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.6374211E-05 (-0.1761702E-05)
number of electron 54.0000066 magnetization 1.9999992
augmentation part 2.4506026 magnetization 0.0648494
free energy = -0.112315487243E+03 energy without entropy= -0.112321285148E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.0384 2 -59.0248 3 -58.9092 4 -59.6464 5 -59.6335
6 -59.7517 7 -42.8290 8 -42.3517 9 -42.3285 10 -41.9126
11 -41.9826 12 -41.8909 13 -41.8731 14 -41.8496 15 -41.9534
16 -42.0005 17 -42.0662 18 -41.9873 19 -80.4685 20 -80.4948
21 -80.5826
E-fermi : -4.3835 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 -25.6114 1.00000
2 -25.0331 1.00000
3 -24.9680 1.00000
4 -18.9728 1.00000
5 -17.3426 1.00000
6 -16.8235 1.00000
7 -16.5685 1.00000
8 -14.1472 1.00000
9 -13.2329 1.00000
10 -12.0028 1.00000
11 -11.7370 1.00000
12 -11.2794 1.00000
13 -11.1241 1.00000
14 -10.9074 1.00000
15 -10.8307 1.00000
16 -10.6843 1.00000
17 -10.6574 1.00000
18 -10.4671 1.00000
19 -10.3734 1.00000
20 -8.3841 1.00000
21 -7.6683 1.00000
22 -7.4161 1.00000
23 -7.2188 1.00000
24 -7.0385 1.00000
25 -6.9300 1.00000
26 -6.4340 1.00000
27 -5.4543 1.00000
28 -4.5519 1.00000
29 -1.1068 -0.00000
30 -0.5607 -0.00000
31 -0.3667 -0.00000
32 -0.3132 -0.00000
33 -0.0905 -0.00000
34 0.0162 -0.00000
35 0.0872 -0.00000
36 0.1639 -0.00000
37 0.2210 -0.00000
38 0.2357 -0.00000
39 0.2900 -0.00000
40 0.3293 -0.00000
41 0.3504 -0.00000
42 0.3871 -0.00000
43 0.4036 -0.00000
44 0.4829 -0.00000
45 0.5006 -0.00000
46 0.5139 -0.00000
47 0.5667 -0.00000
48 0.5860 -0.00000
49 0.6071 -0.00000
50 0.6373 -0.00000
51 0.6646 -0.00000
52 0.6928 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4979 1.00000
2 -24.9187 1.00000
3 -24.8604 1.00000
4 -18.5748 1.00000
5 -17.3068 1.00000
6 -16.7936 1.00000
7 -16.5412 1.00000
8 -13.6701 1.00000
9 -13.1135 1.00000
10 -11.9309 1.00000
11 -11.6655 1.00000
12 -11.0221 1.00000
13 -10.9643 1.00000
14 -10.8801 1.00000
15 -10.7949 1.00000
16 -10.6644 1.00000
17 -10.6310 1.00000
18 -10.3470 1.00000
19 -10.1476 1.00000
20 -8.0791 1.00000
21 -7.5944 1.00000
22 -7.2693 1.00000
23 -7.1361 1.00000
24 -6.8364 1.00000
25 -6.8183 1.00000
26 -6.3759 1.00000
27 -2.9383 -0.00000
28 -2.8639 -0.00000
29 -0.8222 -0.00000
30 -0.4785 -0.00000
31 -0.2399 -0.00000
32 -0.1841 -0.00000
33 -0.0496 -0.00000
34 0.1143 -0.00000
35 0.1801 -0.00000
36 0.2000 -0.00000
37 0.2833 -0.00000
38 0.2918 -0.00000
39 0.3456 -0.00000
40 0.3944 -0.00000
41 0.4338 -0.00000
42 0.4532 -0.00000
43 0.4920 -0.00000
44 0.5305 -0.00000
45 0.5476 -0.00000
46 0.5789 -0.00000
47 0.6100 -0.00000
48 0.6206 -0.00000
49 0.6519 -0.00000
50 0.6764 -0.00000
51 0.6992 -0.00000
52 0.7225 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.689 27.477 0.001 0.002 0.001 0.001 0.003 0.002
27.477 38.350 0.001 0.002 0.002 0.001 0.004 0.003
0.001 0.001 4.367 0.003 -0.000 8.147 0.005 -0.000
0.002 0.002 0.003 4.369 0.000 0.005 8.151 0.000
0.001 0.002 -0.000 0.000 4.365 -0.000 0.000 8.144
0.001 0.001 8.147 0.005 -0.000 15.209 0.009 -0.000
0.003 0.004 0.005 8.151 0.000 0.009 15.217 0.000
0.002 0.003 -0.000 0.000 8.144 -0.000 0.000 15.204
pseudopotential strength for first ion, spin component: 2
19.619 27.380 -0.012 -0.019 -0.001 -0.022 -0.036 -0.002
27.380 38.216 -0.016 -0.027 -0.002 -0.031 -0.050 -0.003
-0.012 -0.016 4.339 -0.005 -0.001 8.095 -0.009 -0.003
-0.019 -0.027 -0.005 4.333 -0.001 -0.009 8.084 -0.002
-0.001 -0.002 -0.001 -0.001 4.341 -0.003 -0.002 8.100
-0.022 -0.031 8.095 -0.009 -0.003 15.113 -0.017 -0.005
-0.036 -0.050 -0.009 8.084 -0.002 -0.017 15.093 -0.004
-0.002 -0.003 -0.003 -0.002 8.100 -0.005 -0.004 15.122
total augmentation occupancy for first ion, spin component: 1
10.182 -5.313 -1.661 -2.506 -0.096 0.603 0.899 0.029
-5.313 3.095 1.126 1.688 0.053 -0.361 -0.531 -0.011
-1.661 1.126 5.025 -1.072 -0.372 -1.600 0.436 0.162
-2.506 1.688 -1.072 3.361 -0.320 0.436 -0.935 0.121
-0.096 0.053 -0.372 -0.320 5.441 0.161 0.121 -1.763
0.603 -0.361 -1.600 0.436 0.161 0.540 -0.159 -0.063
0.899 -0.531 0.436 -0.935 0.121 -0.159 0.296 -0.044
0.029 -0.011 0.162 0.121 -1.763 -0.063 -0.044 0.597
total augmentation occupancy for first ion, spin component: 2
0.598 -0.398 -0.011 -0.033 -0.007 -0.013 -0.018 -0.001
-0.398 0.364 0.159 0.275 0.031 -0.008 -0.015 -0.002
-0.011 0.159 0.268 0.256 0.025 -0.054 -0.009 0.001
-0.033 0.275 0.256 0.532 0.040 -0.010 -0.060 0.000
-0.007 0.031 0.025 0.040 0.119 0.001 -0.001 -0.048
-0.013 -0.008 -0.054 -0.010 0.001 0.017 -0.004 -0.002
-0.018 -0.015 -0.009 -0.060 -0.001 -0.004 0.011 -0.001
-0.001 -0.002 0.001 0.000 -0.048 -0.002 -0.001 0.018
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1589.97862 1403.07510 246.82220 171.81746 -405.55400 -286.31688
Hartree 2093.60200 1946.90670 1109.28312 92.73182 -327.87504 -232.98827
E(xc) -214.36989 -214.25847 -215.09621 0.35644 -0.00179 0.09664
Local -4238.24234 -3905.96134 -1941.44039 -254.58384 730.29341 516.42214
n-local -86.71582 -90.41713 -95.91103 0.99134 -1.62349 -3.63398
augment 13.43914 14.23900 16.04001 -0.33244 0.27600 0.98240
Kinetic 838.17200 842.28556 876.14822 -10.85096 4.48078 5.34979
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1921457 -3.1864300 -3.2099322 0.1298231 -0.0041243 -0.0881504
in kB -0.4261986 -0.4254355 -0.4285734 0.0173333 -0.0005507 -0.0117694
external PRESSURE = -0.4267358 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.317E+02 -.596E+02 -.123E+03 0.315E+02 0.603E+02 0.124E+03 0.162E+00 -.706E+00 -.976E+00 -.321E-02 -.206E-02 0.232E-02
0.490E+02 0.115E+03 0.111E+02 -.488E+02 -.118E+03 -.968E+01 -.101E+00 0.285E+01 -.135E+01 -.422E-02 -.139E-02 -.340E-02
-.300E+02 -.787E+02 -.281E+02 0.306E+02 0.801E+02 0.284E+02 -.573E+00 -.150E+01 -.237E+00 0.123E-02 0.567E-02 0.341E-03
0.153E+03 0.115E+03 -.791E+02 -.159E+03 -.118E+03 0.810E+02 0.606E+01 0.242E+01 -.194E+01 -.169E-02 0.726E-03 0.126E-02
-.174E+03 -.107E+03 0.512E+02 0.178E+03 0.111E+03 -.530E+02 -.480E+01 -.464E+01 0.183E+01 0.537E-02 -.272E-02 0.243E-02
0.134E+03 -.157E+03 -.194E+02 -.139E+03 0.162E+03 0.211E+02 0.445E+01 -.503E+01 -.163E+01 -.674E-02 0.118E-02 0.283E-02
0.348E+02 0.245E+02 0.390E+02 -.382E+02 -.266E+02 -.433E+02 0.343E+01 0.206E+01 0.422E+01 -.870E-04 0.330E-03 0.503E-04
0.526E+01 -.521E+02 0.263E+02 -.587E+01 0.567E+02 -.292E+02 0.602E+00 -.459E+01 0.286E+01 0.121E-03 0.402E-03 0.609E-04
-.302E+02 -.928E+01 -.467E+02 0.333E+02 0.960E+01 0.513E+02 -.317E+01 -.335E+00 -.461E+01 0.232E-03 0.463E-03 0.140E-03
0.115E+02 0.749E+02 -.321E+02 -.110E+02 -.803E+02 0.341E+02 -.481E+00 0.531E+01 -.199E+01 0.767E-03 0.273E-03 0.171E-03
0.419E+02 -.172E+02 -.632E+02 -.438E+02 0.204E+02 0.673E+02 0.193E+01 -.319E+01 -.413E+01 -.351E-03 0.188E-03 -.565E-03
0.638E+02 0.222E+02 0.382E+02 -.676E+02 -.222E+02 -.425E+02 0.372E+01 -.328E-01 0.423E+01 -.889E-03 0.118E-04 -.962E-04
-.801E+02 0.162E+02 0.925E+01 0.852E+02 -.186E+02 -.953E+01 -.512E+01 0.243E+01 0.266E+00 0.146E-02 -.292E-03 0.488E-03
-.138E+02 -.389E+02 0.665E+02 0.126E+02 0.412E+02 -.715E+02 0.116E+01 -.231E+01 0.498E+01 0.191E-02 -.504E-04 -.770E-03
-.305E+02 -.603E+02 -.389E+02 0.307E+02 0.644E+02 0.427E+02 -.210E+00 -.403E+01 -.384E+01 0.830E-03 -.188E-03 0.138E-02
0.787E+02 -.526E+00 0.351E+01 -.841E+02 -.136E+01 -.381E+01 0.531E+01 0.186E+01 0.295E+00 -.606E-03 0.131E-02 0.776E-03
0.826E+01 -.455E+02 -.631E+02 -.727E+01 0.473E+02 0.683E+02 -.974E+00 -.180E+01 -.521E+01 -.159E-02 -.387E-03 -.644E-03
0.109E+02 -.697E+02 0.394E+02 -.104E+02 0.741E+02 -.429E+02 -.550E+00 -.439E+01 0.352E+01 -.138E-02 -.847E-03 0.124E-02
-.885E+02 0.189E+03 -.372E+02 0.115E+03 -.209E+03 0.298E+02 -.270E+02 0.208E+02 0.733E+01 -.146E-02 0.743E-02 -.938E-02
-.142E+03 0.127E+03 0.459E+02 0.146E+03 -.160E+03 -.527E+02 -.354E+01 0.333E+02 0.682E+01 -.200E-02 -.578E-02 -.963E-02
0.534E+02 -.385E+02 0.160E+03 -.492E+02 0.264E+02 -.190E+03 -.409E+01 0.121E+02 0.295E+02 -.492E-01 -.121E-01 0.128E-01
-----------------------------------------------------------------------------------------------
0.238E+02 -.505E+02 -.400E+02 -.497E-13 0.249E-13 0.568E-13 -.237E+02 0.506E+02 0.399E+02 -.615E-01 -.781E-02 0.174E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.37727 9.68415 10.75841 -0.021633 -0.019054 0.006984
23.59502 9.89726 9.28066 0.035044 0.051364 0.040150
24.16259 11.01809 9.65047 -0.015869 -0.032366 -0.004661
4.62827 7.71285 11.47655 0.051996 0.028936 0.004309
8.76309 10.49126 9.66843 -0.010424 0.001069 -0.014660
4.39039 11.54070 10.20875 0.054124 -0.016801 -0.010813
22.95393 9.52761 8.48540 -0.015989 -0.014335 -0.027035
24.04459 11.95045 9.07575 -0.004968 -0.004478 -0.004475
24.78397 11.09076 10.55007 0.002561 -0.005225 0.000181
4.72032 6.68827 11.86106 -0.018032 -0.030384 -0.000099
4.25426 8.35746 12.28950 -0.009073 0.014222 0.021183
3.90168 7.72380 10.64999 -0.037654 0.001886 -0.037249
9.75518 10.01998 9.61716 -0.000890 0.011000 -0.011390
8.53147 10.94551 8.69189 -0.013468 0.002394 -0.006480
8.79161 11.28557 10.43281 -0.008465 0.005846 0.014713
3.35518 11.17242 10.15323 -0.031350 -0.028350 -0.008059
4.58985 11.88440 11.23652 0.010934 0.006138 0.026760
4.49951 12.39414 9.52396 -0.001356 0.019151 -0.018472
5.91813 8.11872 11.02086 0.010661 0.033922 -0.001272
7.81559 9.47332 9.98480 -0.017453 -0.019204 0.019049
5.29352 10.50934 9.80471 0.041305 -0.005731 0.011337
-----------------------------------------------------------------------------------
total drift: -0.017467 0.010806 -0.009633
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.3154872428 eV
energy without entropy= -112.3212851481 energy(sigma->0) = -112.31741988
d Force = 0.2449087E-03[ 0.209E-03, 0.281E-03] d Energy = 0.2693447E-03-0.244E-04
d Force =-0.1121762E+00[-0.112E+00,-0.113E+00] d Ewald =-0.1121761E+00-0.857E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000269 1 .order -0.000245 -0.000281 -0.000209
(g-gl).g = 0.234E-02 g.g = 0.218E-02 gl.gl = 0.142E-02
g(Force) = 0.218E-02 g(Stress)= 0.000E+00 ortho =-0.711E-04
gamma = 1.64293
trial = 0.13593
opt step = 0.53339 (harmonic = 0.53339) maximal distance =0.00688485
next E = -112.315769 (d E = -0.00055)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 107( 1) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) : 0.2481328E-03 (-0.2646772E-01)
number of electron 54.0000074 magnetization 1.9999992
augmentation part 2.4502857 magnetization 0.0648315
free energy = -0.112315232736E+03 energy without entropy= -0.112321030641E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 107( 2) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.4400433E-03 (-0.5770215E-03)
number of electron 54.0000074 magnetization 1.9999992
augmentation part 2.4504109 magnetization 0.0648605
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8492
0.8492
free energy = -0.112315672779E+03 energy without entropy= -0.112321470684E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 107( 3) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.7212110E-05 (-0.1545657E-04)
number of electron 54.0000074 magnetization 1.9999992
augmentation part 2.4504600 magnetization 0.0648457
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1913
0.8679 1.5148
free energy = -0.112315679991E+03 energy without entropy= -0.112321477896E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 107( 4) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) : 0.1232853E-04 (-0.7516805E-05)
number of electron 54.0000074 magnetization 1.9999992
augmentation part 2.4503872 magnetization 0.0648475
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2709
2.1954 0.9495 0.6679
free energy = -0.112315667663E+03 energy without entropy= -0.112321465568E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 107( 5) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.2941932E-04 (-0.1824138E-05)
number of electron 54.0000074 magnetization 1.9999992
augmentation part 2.4503792 magnetization 0.0648370
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1711
2.3035 0.8781 0.8781 0.6249
free energy = -0.112315697082E+03 energy without entropy= -0.112321494987E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 107( 6) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.1191060E-04 (-0.3471973E-06)
number of electron 54.0000074 magnetization 1.9999992
augmentation part 2.4503950 magnetization 0.0648354
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2328
2.4422 1.1999 1.1999 0.7059 0.6159
free energy = -0.112315708993E+03 energy without entropy= -0.112321506898E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 107( 7) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1409739E-04 (-0.1459732E-06)
number of electron 54.0000074 magnetization 1.9999992
augmentation part 2.4504100 magnetization 0.0648364
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1902
2.4259 1.2979 1.2979 0.7562 0.7562 0.6071
free energy = -0.112315723090E+03 energy without entropy= -0.112321520995E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 107( 8) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.9498179E-05 (-0.3734708E-07)
number of electron 54.0000074 magnetization 1.9999992
augmentation part 2.4504100 magnetization 0.0648364
free energy = -0.112315732588E+03 energy without entropy= -0.112321530493E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.0370 2 -59.0237 3 -58.9052 4 -59.6475 5 -59.6270
6 -59.7555 7 -42.8091 8 -42.3554 9 -42.3275 10 -41.9145
11 -41.9793 12 -41.8959 13 -41.8766 14 -41.8490 15 -41.9579
16 -42.0065 17 -42.0656 18 -41.9857 19 -80.4723 20 -80.4874
21 -80.5787
E-fermi : -4.3855 XC(G=0): -0.2778 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.6076 1.00000
2 -25.0229 1.00000
3 -24.9704 1.00000
4 -18.9813 1.00000
5 -17.3416 1.00000
6 -16.8224 1.00000
7 -16.5686 1.00000
8 -14.1368 1.00000
9 -13.2293 1.00000
10 -11.9960 1.00000
11 -11.7360 1.00000
12 -11.2838 1.00000
13 -11.1241 1.00000
14 -10.9061 1.00000
15 -10.8307 1.00000
16 -10.6871 1.00000
17 -10.6543 1.00000
18 -10.4615 1.00000
19 -10.3740 1.00000
20 -8.3854 1.00000
21 -7.6682 1.00000
22 -7.4167 1.00000
23 -7.2147 1.00000
24 -7.0449 1.00000
25 -6.9292 1.00000
26 -6.4329 1.00000
27 -5.4559 1.00000
28 -4.5539 1.00000
29 -1.0972 -0.00000
30 -0.5613 -0.00000
31 -0.3633 -0.00000
32 -0.3140 -0.00000
33 -0.0928 -0.00000
34 0.0144 -0.00000
35 0.0873 -0.00000
36 0.1664 -0.00000
37 0.2135 -0.00000
38 0.2276 -0.00000
39 0.2883 -0.00000
40 0.3297 -0.00000
41 0.3493 -0.00000
42 0.3885 -0.00000
43 0.4009 -0.00000
44 0.4742 -0.00000
45 0.4907 -0.00000
46 0.5075 -0.00000
47 0.5659 -0.00000
48 0.5816 -0.00000
49 0.6161 -0.00000
50 0.6298 -0.00000
51 0.6659 -0.00000
52 0.6864 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4942 1.00000
2 -24.9079 1.00000
3 -24.8631 1.00000
4 -18.5841 1.00000
5 -17.3058 1.00000
6 -16.7926 1.00000
7 -16.5413 1.00000
8 -13.6603 1.00000
9 -13.1098 1.00000
10 -11.9240 1.00000
11 -11.6644 1.00000
12 -11.0227 1.00000
13 -10.9680 1.00000
14 -10.8784 1.00000
15 -10.7951 1.00000
16 -10.6675 1.00000
17 -10.6280 1.00000
18 -10.3477 1.00000
19 -10.1403 1.00000
20 -8.0799 1.00000
21 -7.5941 1.00000
22 -7.2694 1.00000
23 -7.1321 1.00000
24 -6.8428 1.00000
25 -6.8176 1.00000
26 -6.3748 1.00000
27 -2.9418 -0.00000
28 -2.8663 -0.00000
29 -0.8125 -0.00000
30 -0.4835 -0.00000
31 -0.2388 -0.00000
32 -0.1920 -0.00000
33 -0.0533 -0.00000
34 0.1123 -0.00000
35 0.1852 -0.00000
36 0.1993 -0.00000
37 0.2831 -0.00000
38 0.2903 -0.00000
39 0.3420 -0.00000
40 0.3895 -0.00000
41 0.4310 -0.00000
42 0.4495 -0.00000
43 0.4909 -0.00000
44 0.5282 -0.00000
45 0.5487 -0.00000
46 0.5798 -0.00000
47 0.6007 -0.00000
48 0.6250 -0.00000
49 0.6473 -0.00000
50 0.6804 -0.00000
51 0.7012 -0.00000
52 0.7214 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.688 27.476 0.001 0.002 0.001 0.001 0.003 0.002
27.476 38.350 0.001 0.003 0.002 0.001 0.004 0.003
0.001 0.001 4.367 0.003 -0.000 8.147 0.005 -0.000
0.002 0.003 0.003 4.369 0.000 0.005 8.151 0.000
0.001 0.002 -0.000 0.000 4.365 -0.000 0.000 8.144
0.001 0.001 8.147 0.005 -0.000 15.209 0.009 -0.000
0.003 0.004 0.005 8.151 0.000 0.009 15.216 0.000
0.002 0.003 -0.000 0.000 8.144 -0.000 0.000 15.204
pseudopotential strength for first ion, spin component: 2
19.619 27.380 -0.012 -0.019 -0.001 -0.022 -0.036 -0.002
27.380 38.216 -0.016 -0.026 -0.002 -0.031 -0.050 -0.003
-0.012 -0.016 4.339 -0.005 -0.001 8.095 -0.009 -0.003
-0.019 -0.026 -0.005 4.333 -0.001 -0.009 8.084 -0.002
-0.001 -0.002 -0.001 -0.001 4.341 -0.003 -0.002 8.100
-0.022 -0.031 8.095 -0.009 -0.003 15.113 -0.017 -0.005
-0.036 -0.050 -0.009 8.084 -0.002 -0.017 15.093 -0.004
-0.002 -0.003 -0.003 -0.002 8.100 -0.005 -0.004 15.121
total augmentation occupancy for first ion, spin component: 1
10.175 -5.309 -1.656 -2.511 -0.090 0.601 0.901 0.026
-5.309 3.093 1.123 1.691 0.049 -0.359 -0.532 -0.010
-1.656 1.123 5.029 -1.076 -0.367 -1.602 0.438 0.160
-2.511 1.691 -1.076 3.365 -0.320 0.438 -0.936 0.121
-0.090 0.049 -0.367 -0.320 5.425 0.159 0.121 -1.757
0.601 -0.359 -1.602 0.438 0.159 0.541 -0.159 -0.062
0.901 -0.532 0.438 -0.936 0.121 -0.159 0.296 -0.044
0.026 -0.010 0.160 0.121 -1.757 -0.062 -0.044 0.594
total augmentation occupancy for first ion, spin component: 2
0.598 -0.398 -0.011 -0.033 -0.007 -0.013 -0.018 -0.000
-0.398 0.364 0.159 0.275 0.030 -0.008 -0.015 -0.002
-0.011 0.159 0.268 0.256 0.025 -0.055 -0.009 0.001
-0.033 0.275 0.256 0.533 0.039 -0.010 -0.060 0.000
-0.007 0.030 0.025 0.039 0.119 0.001 -0.001 -0.048
-0.013 -0.008 -0.055 -0.010 0.001 0.017 -0.004 -0.002
-0.018 -0.015 -0.009 -0.060 -0.001 -0.004 0.011 -0.001
-0.000 -0.002 0.001 0.000 -0.048 -0.002 -0.001 0.018
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1589.13930 1403.59719 247.46148 172.52280 -406.46926 -286.43975
Hartree 2093.36964 1947.16110 1109.61511 93.04417 -328.38486 -233.03480
E(xc) -214.37339 -214.25984 -215.09683 0.35686 -0.00305 0.09649
Local -4237.25133 -3906.66300 -1942.39431 -255.53487 731.66513 516.58261
n-local -86.73745 -90.40933 -95.87521 0.99042 -1.63437 -3.63649
augment 13.44189 14.23469 16.03017 -0.33298 0.28007 0.98557
Kinetic 838.34426 842.26620 876.04732 -10.84906 4.55006 5.36471
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1229451 -3.1288489 -3.2681420 0.1973255 0.0037237 -0.0816738
in kB -0.4169593 -0.4177476 -0.4363453 0.0263459 0.0004972 -0.0109047
external PRESSURE = -0.4236840 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.313E+02 -.593E+02 -.123E+03 0.312E+02 0.600E+02 0.124E+03 0.173E+00 -.705E+00 -.960E+00 -.546E-03 0.285E-03 0.168E-03
0.490E+02 0.116E+03 0.111E+02 -.489E+02 -.118E+03 -.981E+01 -.141E+00 0.283E+01 -.138E+01 0.193E-03 0.573E-03 0.359E-03
-.300E+02 -.790E+02 -.281E+02 0.306E+02 0.805E+02 0.283E+02 -.536E+00 -.147E+01 -.212E+00 -.115E-03 0.239E-03 0.530E-04
0.153E+03 0.115E+03 -.791E+02 -.159E+03 -.117E+03 0.810E+02 0.607E+01 0.241E+01 -.192E+01 -.115E-02 -.121E-03 -.312E-03
-.174E+03 -.107E+03 0.514E+02 0.178E+03 0.112E+03 -.532E+02 -.480E+01 -.466E+01 0.184E+01 -.911E-03 -.339E-03 0.519E-03
0.134E+03 -.157E+03 -.194E+02 -.139E+03 0.162E+03 0.210E+02 0.447E+01 -.501E+01 -.163E+01 -.100E-02 0.351E-03 0.263E-03
0.348E+02 0.244E+02 0.390E+02 -.382E+02 -.265E+02 -.431E+02 0.342E+01 0.204E+01 0.420E+01 -.225E-04 0.868E-04 0.567E-05
0.526E+01 -.521E+02 0.263E+02 -.587E+01 0.567E+02 -.292E+02 0.600E+00 -.460E+01 0.286E+01 -.202E-04 0.589E-04 0.105E-04
-.302E+02 -.932E+01 -.467E+02 0.333E+02 0.965E+01 0.513E+02 -.317E+01 -.337E+00 -.461E+01 -.375E-04 0.511E-04 -.160E-04
0.116E+02 0.749E+02 -.320E+02 -.112E+02 -.803E+02 0.340E+02 -.462E+00 0.532E+01 -.199E+01 -.172E-03 -.301E-04 -.578E-04
0.419E+02 -.172E+02 -.632E+02 -.438E+02 0.204E+02 0.673E+02 0.192E+01 -.319E+01 -.412E+01 -.178E-03 0.260E-04 -.577E-04
0.638E+02 0.221E+02 0.383E+02 -.676E+02 -.221E+02 -.426E+02 0.371E+01 -.392E-01 0.424E+01 -.163E-03 0.820E-05 -.765E-04
-.801E+02 0.163E+02 0.936E+01 0.853E+02 -.187E+02 -.965E+01 -.512E+01 0.245E+01 0.272E+00 -.317E-04 -.725E-04 0.491E-04
-.137E+02 -.388E+02 0.666E+02 0.125E+02 0.411E+02 -.716E+02 0.118E+01 -.230E+01 0.499E+01 -.103E-03 -.251E-04 0.489E-04
-.306E+02 -.604E+02 -.389E+02 0.308E+02 0.645E+02 0.427E+02 -.215E+00 -.404E+01 -.385E+01 -.171E-03 0.703E-04 0.197E-03
0.787E+02 -.345E+00 0.357E+01 -.840E+02 -.156E+01 -.388E+01 0.531E+01 0.188E+01 0.301E+00 -.206E-05 0.552E-04 -.126E-04
0.831E+01 -.455E+02 -.630E+02 -.733E+01 0.472E+02 0.682E+02 -.971E+00 -.179E+01 -.521E+01 -.142E-03 0.200E-04 -.877E-04
0.111E+02 -.696E+02 0.393E+02 -.105E+02 0.740E+02 -.429E+02 -.539E+00 -.439E+01 0.352E+01 -.232E-03 -.698E-04 0.167E-03
-.886E+02 0.189E+03 -.371E+02 0.116E+03 -.209E+03 0.298E+02 -.270E+02 0.208E+02 0.734E+01 -.141E-02 -.278E-03 0.210E-03
-.143E+03 0.127E+03 0.454E+02 0.146E+03 -.160E+03 -.522E+02 -.357E+01 0.333E+02 0.681E+01 -.101E-02 -.129E-03 0.115E-02
0.530E+02 -.392E+02 0.160E+03 -.487E+02 0.273E+02 -.190E+03 -.429E+01 0.119E+02 0.296E+02 -.679E-03 0.888E-03 0.647E-03
-----------------------------------------------------------------------------------------------
0.240E+02 -.504E+02 -.401E+02 0.000E+00 -.817E-13 0.284E-13 -.240E+02 0.504E+02 0.401E+02 -.790E-02 0.165E-02 0.323E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.37716 9.68291 10.76118 -0.001040 -0.005557 -0.018210
23.59668 9.89712 9.28198 -0.061337 -0.054181 -0.051949
24.16213 11.01758 9.65018 0.038791 0.048335 0.038099
4.62806 7.71262 11.47646 0.041514 0.034471 0.028013
8.76170 10.49252 9.66829 -0.028343 -0.027844 -0.016886
4.39172 11.54102 10.20829 0.083310 -0.024616 -0.017042
22.95357 9.52822 8.48513 0.027015 0.002961 0.025323
24.04451 11.95004 9.07595 -0.009295 -0.000558 -0.011035
24.78346 11.09091 10.54978 0.005991 -0.002597 0.002780
4.71689 6.68755 11.86008 -0.009752 -0.035051 0.001297
4.25484 8.35707 12.29065 -0.009926 0.005147 0.005289
3.90337 7.72503 10.64894 -0.056036 0.006045 -0.042905
9.75223 10.01998 9.61588 0.028685 0.011582 -0.015479
8.52780 10.94508 8.69205 -0.013558 0.012466 -0.018882
8.79126 11.28640 10.43186 -0.006623 0.024932 0.030534
3.35788 11.16949 10.15196 -0.034280 -0.027081 -0.005256
4.59074 11.88504 11.23668 0.005225 -0.001238 0.006638
4.49897 12.39529 9.52310 -0.000813 -0.002646 -0.003382
5.91814 8.11721 11.02207 0.026792 0.036217 -0.005430
7.81568 9.47385 9.98669 -0.034077 -0.027274 0.038186
5.29865 10.51113 9.80378 0.007757 0.026487 0.030295
-----------------------------------------------------------------------------------
total drift: -0.020161 0.015654 -0.011481
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.3157325881 eV
energy without entropy= -112.3215304934 energy(sigma->0) = -112.31766522
d Force = 0.2332532E-03[-0.145E-03, 0.612E-03] d Energy = 0.2453453E-03-0.121E-04
d Force =-0.3220393E+00[-0.318E+00,-0.326E+00] d Ewald =-0.3220371E+00-0.218E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 108( 1) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1667655E-03 (-0.6063577E-02)
number of electron 54.0000076 magnetization 1.9999992
augmentation part 2.4501100 magnetization 0.0648119
free energy = -0.112315889855E+03 energy without entropy= -0.112321687761E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 108( 2) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.1108536E-03 (-0.1338708E-03)
number of electron 54.0000076 magnetization 1.9999992
augmentation part 2.4503776 magnetization 0.0648130
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8385
0.8385
free energy = -0.112316000709E+03 energy without entropy= -0.112321798614E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 108( 3) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) : 0.4843923E-07 (-0.2919284E-05)
number of electron 54.0000076 magnetization 1.9999992
augmentation part 2.4503776 magnetization 0.0648130
free energy = -0.112316000661E+03 energy without entropy= -0.112321798566E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.0370 2 -59.0246 3 -58.9050 4 -59.6493 5 -59.6262
6 -59.7552 7 -42.8090 8 -42.3570 9 -42.3307 10 -41.9118
11 -41.9794 12 -41.8898 13 -41.8744 14 -41.8510 15 -41.9562
16 -41.9961 17 -42.0613 18 -41.9831 19 -80.4766 20 -80.4861
21 -80.5795
E-fermi : -4.3857 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 -25.6100 1.00000
2 -25.0237 1.00000
3 -24.9730 1.00000
4 -18.9794 1.00000
5 -17.3406 1.00000
6 -16.8194 1.00000
7 -16.5677 1.00000
8 -14.1385 1.00000
9 -13.2290 1.00000
10 -11.9962 1.00000
11 -11.7362 1.00000
12 -11.2836 1.00000
13 -11.1238 1.00000
14 -10.9041 1.00000
15 -10.8309 1.00000
16 -10.6850 1.00000
17 -10.6534 1.00000
18 -10.4609 1.00000
19 -10.3744 1.00000
20 -8.3852 1.00000
21 -7.6680 1.00000
22 -7.4167 1.00000
23 -7.2153 1.00000
24 -7.0433 1.00000
25 -6.9292 1.00000
26 -6.4336 1.00000
27 -5.4592 1.00000
28 -4.5541 1.00000
29 -1.0998 -0.00000
30 -0.5618 -0.00000
31 -0.3630 -0.00000
32 -0.3155 -0.00000
33 -0.0924 -0.00000
34 0.0155 -0.00000
35 0.0859 -0.00000
36 0.1645 -0.00000
37 0.2158 -0.00000
38 0.2268 -0.00000
39 0.2882 -0.00000
40 0.3287 -0.00000
41 0.3492 -0.00000
42 0.3874 -0.00000
43 0.3987 -0.00000
44 0.4767 -0.00000
45 0.4908 -0.00000
46 0.5073 -0.00000
47 0.5634 -0.00000
48 0.5774 -0.00000
49 0.6139 -0.00000
50 0.6294 -0.00000
51 0.6663 -0.00000
52 0.6844 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4965 1.00000
2 -24.9085 1.00000
3 -24.8660 1.00000
4 -18.5824 1.00000
5 -17.3048 1.00000
6 -16.7896 1.00000
7 -16.5403 1.00000
8 -13.6619 1.00000
9 -13.1095 1.00000
10 -11.9242 1.00000
11 -11.6645 1.00000
12 -11.0221 1.00000
13 -10.9675 1.00000
14 -10.8765 1.00000
15 -10.7952 1.00000
16 -10.6654 1.00000
17 -10.6270 1.00000
18 -10.3481 1.00000
19 -10.1405 1.00000
20 -8.0799 1.00000
21 -7.5938 1.00000
22 -7.2694 1.00000
23 -7.1329 1.00000
24 -6.8411 1.00000
25 -6.8178 1.00000
26 -6.3755 1.00000
27 -2.9438 -0.00000
28 -2.8664 -0.00000
29 -0.8148 -0.00000
30 -0.4815 -0.00000
31 -0.2392 -0.00000
32 -0.1855 -0.00000
33 -0.0514 -0.00000
34 0.1113 -0.00000
35 0.1817 -0.00000
36 0.1985 -0.00000
37 0.2819 -0.00000
38 0.2908 -0.00000
39 0.3414 -0.00000
40 0.3878 -0.00000
41 0.4317 -0.00000
42 0.4487 -0.00000
43 0.4875 -0.00000
44 0.5261 -0.00000
45 0.5466 -0.00000
46 0.5787 -0.00000
47 0.5973 -0.00000
48 0.6214 -0.00000
49 0.6478 -0.00000
50 0.6783 -0.00000
51 0.6979 -0.00000
52 0.7214 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.689 27.477 0.001 0.002 0.001 0.001 0.003 0.002
27.477 38.350 0.001 0.003 0.002 0.001 0.004 0.003
0.001 0.001 4.367 0.003 -0.000 8.147 0.005 -0.000
0.002 0.003 0.003 4.369 -0.000 0.005 8.151 0.000
0.001 0.002 -0.000 -0.000 4.365 -0.000 0.000 8.144
0.001 0.001 8.147 0.005 -0.000 15.209 0.009 -0.000
0.003 0.004 0.005 8.151 0.000 0.009 15.216 0.000
0.002 0.003 -0.000 0.000 8.144 -0.000 0.000 15.204
pseudopotential strength for first ion, spin component: 2
19.619 27.380 -0.012 -0.019 -0.001 -0.022 -0.036 -0.002
27.380 38.216 -0.016 -0.026 -0.002 -0.031 -0.050 -0.003
-0.012 -0.016 4.339 -0.005 -0.001 8.095 -0.009 -0.003
-0.019 -0.026 -0.005 4.333 -0.001 -0.009 8.084 -0.002
-0.001 -0.002 -0.001 -0.001 4.341 -0.003 -0.002 8.100
-0.022 -0.031 8.095 -0.009 -0.003 15.113 -0.017 -0.005
-0.036 -0.050 -0.009 8.084 -0.002 -0.017 15.093 -0.004
-0.002 -0.003 -0.003 -0.002 8.100 -0.005 -0.004 15.122
total augmentation occupancy for first ion, spin component: 1
10.182 -5.314 -1.657 -2.514 -0.085 0.601 0.902 0.024
-5.314 3.095 1.123 1.693 0.046 -0.360 -0.533 -0.009
-1.657 1.123 5.036 -1.078 -0.365 -1.604 0.438 0.159
-2.514 1.693 -1.078 3.368 -0.321 0.439 -0.937 0.122
-0.085 0.046 -0.365 -0.321 5.423 0.158 0.122 -1.756
0.601 -0.360 -1.604 0.439 0.158 0.542 -0.159 -0.062
0.902 -0.533 0.438 -0.937 0.122 -0.159 0.297 -0.044
0.024 -0.009 0.159 0.122 -1.756 -0.062 -0.044 0.594
total augmentation occupancy for first ion, spin component: 2
0.598 -0.398 -0.011 -0.033 -0.007 -0.013 -0.018 -0.000
-0.398 0.364 0.159 0.275 0.030 -0.008 -0.015 -0.002
-0.011 0.159 0.267 0.255 0.024 -0.054 -0.009 0.001
-0.033 0.275 0.255 0.534 0.038 -0.010 -0.060 0.000
-0.007 0.030 0.024 0.038 0.119 0.001 -0.000 -0.048
-0.013 -0.008 -0.054 -0.010 0.001 0.017 -0.004 -0.002
-0.018 -0.015 -0.009 -0.060 -0.000 -0.004 0.011 -0.001
-0.000 -0.002 0.001 0.000 -0.048 -0.002 -0.001 0.018
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1588.82999 1403.83101 247.77795 172.55701 -407.01378 -286.64314
Hartree 2093.26871 1947.33507 1109.78065 93.12658 -328.66666 -233.08786
E(xc) -214.37040 -214.25628 -215.09265 0.35667 -0.00377 0.09620
Local -4236.87607 -3907.08118 -1942.85531 -255.67550 732.44644 516.80935
n-local -86.72864 -90.38531 -95.84935 0.99374 -1.64372 -3.64088
augment 13.44571 14.23561 16.02907 -0.33235 0.28311 0.98763
Kinetic 838.36914 842.21291 875.97048 -10.84473 4.59725 5.38714
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1174184 -3.1640178 -3.2949984 0.1814165 -0.0011308 -0.0915724
in kB -0.4162214 -0.4224431 -0.4399310 0.0242218 -0.0001510 -0.0122263
external PRESSURE = -0.4261985 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.311E+02 -.591E+02 -.123E+03 0.310E+02 0.598E+02 0.124E+03 0.164E+00 -.697E+00 -.944E+00 -.479E-02 -.325E-02 0.191E-02
0.489E+02 0.116E+03 0.111E+02 -.488E+02 -.118E+03 -.975E+01 -.141E+00 0.284E+01 -.138E+01 -.253E-04 0.470E-02 0.275E-03
-.299E+02 -.789E+02 -.280E+02 0.305E+02 0.804E+02 0.283E+02 -.539E+00 -.148E+01 -.217E+00 -.274E-02 -.126E-02 -.307E-02
0.153E+03 0.115E+03 -.791E+02 -.159E+03 -.117E+03 0.810E+02 0.606E+01 0.240E+01 -.193E+01 -.326E-02 -.206E-02 -.314E-03
-.174E+03 -.107E+03 0.515E+02 0.178E+03 0.112E+03 -.534E+02 -.480E+01 -.466E+01 0.185E+01 0.955E-02 -.262E-02 0.284E-02
0.135E+03 -.157E+03 -.193E+02 -.139E+03 0.162E+03 0.209E+02 0.446E+01 -.500E+01 -.163E+01 -.131E-01 0.103E-02 0.333E-02
0.348E+02 0.244E+02 0.390E+02 -.382E+02 -.264E+02 -.432E+02 0.342E+01 0.203E+01 0.420E+01 -.219E-03 0.329E-03 -.105E-03
0.527E+01 -.521E+02 0.263E+02 -.588E+01 0.567E+02 -.292E+02 0.601E+00 -.460E+01 0.286E+01 -.861E-04 0.420E-04 -.185E-03
-.302E+02 -.932E+01 -.467E+02 0.334E+02 0.966E+01 0.514E+02 -.318E+01 -.337E+00 -.462E+01 0.182E-03 0.562E-04 0.185E-03
0.117E+02 0.749E+02 -.320E+02 -.113E+02 -.803E+02 0.340E+02 -.451E+00 0.531E+01 -.198E+01 0.981E-03 0.125E-02 -.294E-03
0.418E+02 -.172E+02 -.632E+02 -.438E+02 0.204E+02 0.673E+02 0.192E+01 -.318E+01 -.413E+01 -.226E-03 -.408E-03 -.114E-02
0.638E+02 0.221E+02 0.384E+02 -.675E+02 -.220E+02 -.426E+02 0.370E+01 -.403E-01 0.424E+01 0.206E-03 -.278E-03 0.987E-03
-.801E+02 0.163E+02 0.941E+01 0.853E+02 -.187E+02 -.970E+01 -.512E+01 0.245E+01 0.274E+00 0.102E-02 0.222E-03 0.721E-03
-.136E+02 -.388E+02 0.666E+02 0.124E+02 0.411E+02 -.716E+02 0.118E+01 -.230E+01 0.499E+01 0.284E-02 -.284E-03 -.378E-03
-.306E+02 -.604E+02 -.388E+02 0.308E+02 0.645E+02 0.427E+02 -.218E+00 -.404E+01 -.385E+01 0.169E-02 -.109E-02 0.483E-03
0.787E+02 -.284E+00 0.359E+01 -.840E+02 -.162E+01 -.390E+01 0.529E+01 0.188E+01 0.301E+00 0.660E-03 0.217E-02 0.105E-02
0.837E+01 -.454E+02 -.630E+02 -.739E+01 0.472E+02 0.682E+02 -.965E+00 -.179E+01 -.520E+01 -.260E-02 -.746E-03 -.154E-02
0.112E+02 -.696E+02 0.393E+02 -.106E+02 0.740E+02 -.428E+02 -.530E+00 -.438E+01 0.351E+01 -.202E-02 -.154E-02 0.174E-02
-.886E+02 0.189E+03 -.371E+02 0.116E+03 -.210E+03 0.298E+02 -.270E+02 0.208E+02 0.736E+01 -.815E-02 0.691E-04 -.105E-01
-.143E+03 0.127E+03 0.452E+02 0.146E+03 -.160E+03 -.520E+02 -.360E+01 0.333E+02 0.679E+01 0.940E-02 -.261E-02 -.273E-01
0.528E+02 -.394E+02 0.160E+03 -.484E+02 0.276E+02 -.190E+03 -.437E+01 0.119E+02 0.296E+02 -.683E-01 -.246E-01 0.740E-02
-----------------------------------------------------------------------------------------------
0.242E+02 -.503E+02 -.401E+02 0.213E-13 0.462E-13 0.000E+00 -.241E+02 0.503E+02 0.401E+02 -.789E-01 -.309E-01 -.240E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.37711 9.68231 10.76228 0.004741 0.006622 -0.022192
23.59696 9.89664 9.28217 -0.051440 -0.029531 -0.045536
24.16222 11.01773 9.65034 0.024138 0.021279 0.026964
4.62828 7.71278 11.47664 0.017910 0.021506 0.016642
8.76085 10.49287 9.66810 -0.031943 -0.030775 -0.008116
4.39296 11.54097 10.20795 0.059081 -0.022084 -0.013564
22.95361 9.52851 8.48521 0.026292 0.000296 0.023722
24.04440 11.94986 9.07596 -0.009967 0.002918 -0.013111
24.78327 11.09096 10.54967 0.012997 -0.000957 0.011898
4.71528 6.68695 11.85965 -0.004108 -0.025775 -0.001054
4.25502 8.35693 12.29120 -0.009015 0.004469 0.001508
3.90370 7.72563 10.64813 -0.046200 0.008738 -0.026165
9.75113 10.02008 9.61518 0.032888 0.012989 -0.016931
8.52604 10.94497 8.69198 -0.014550 0.013175 -0.020241
8.79105 11.28697 10.43167 -0.007161 0.021441 0.026201
3.35883 11.16797 10.15135 -0.014074 -0.018668 -0.003053
4.59118 11.88533 11.23680 0.004668 -0.004886 -0.003331
4.49872 12.39579 9.52269 0.002464 -0.011184 0.001296
5.91835 8.11681 11.02257 0.025949 0.028875 -0.003118
7.81546 9.47387 9.98784 -0.027382 -0.025825 0.035374
5.30102 10.51214 9.80360 0.004710 0.027377 0.032808
-----------------------------------------------------------------------------------
total drift: -0.024555 0.017439 -0.013528
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.3160006605 eV
energy without entropy= -112.3217985659 energy(sigma->0) = -112.31793330
d Force = 0.2582359E-03[ 0.203E-03, 0.313E-03] d Energy = 0.2680725E-03-0.984E-05
d Force =-0.2409948E+00[-0.240E+00,-0.242E+00] d Ewald =-0.2409946E+00-0.204E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000268 1 .order -0.000258 -0.000313 -0.000203
(g-gl).g = 0.245E-02 g.g = 0.237E-02 gl.gl = 0.218E-02
g(Force) = 0.237E-02 g(Stress)= 0.000E+00 ortho =-0.365E-03
gamma = 1.12143
trial = 0.15943
opt step = 0.45425 (harmonic = 0.45425) maximal distance =0.00674525
next E = -112.316179 (d E = -0.00045)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 109( 1) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.1944235E-03 (-0.2054703E-01)
number of electron 54.0000077 magnetization 1.9999992
augmentation part 2.4497057 magnetization 0.0647615
free energy = -0.112315806286E+03 energy without entropy= -0.112321604191E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 109( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.3435496E-03 (-0.4377279E-03)
number of electron 54.0000078 magnetization 1.9999992
augmentation part 2.4502302 magnetization 0.0647539
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8818
0.8818
free energy = -0.112316149835E+03 energy without entropy= -0.112321947740E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 109( 3) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) : 0.8819559E-05 (-0.1012473E-04)
number of electron 54.0000078 magnetization 1.9999992
augmentation part 2.4501342 magnetization 0.0647560
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3201
0.9127 1.7275
free energy = -0.112316141016E+03 energy without entropy= -0.112321938921E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 109( 4) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.9879047E-05 (-0.7293970E-05)
number of electron 54.0000078 magnetization 1.9999992
augmentation part 2.4501342 magnetization 0.0647560
free energy = -0.112316131136E+03 energy without entropy= -0.112321929042E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.0344 2 -59.0271 3 -58.9052 4 -59.6560 5 -59.6258
6 -59.7624 7 -42.8086 8 -42.3605 9 -42.3353 10 -41.9088
11 -41.9804 12 -41.8809 13 -41.8770 14 -41.8514 15 -41.9531
16 -41.9850 17 -42.0560 18 -41.9788 19 -80.4797 20 -80.4838
21 -80.5785
E-fermi : -4.3852 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 -25.6131 1.00000
2 -25.0250 1.00000
3 -24.9761 1.00000
4 -18.9769 1.00000
5 -17.3396 1.00000
6 -16.8158 1.00000
7 -16.5667 1.00000
8 -14.1411 1.00000
9 -13.2290 1.00000
10 -11.9969 1.00000
11 -11.7364 1.00000
12 -11.2834 1.00000
13 -11.1242 1.00000
14 -10.9017 1.00000
15 -10.8323 1.00000
16 -10.6827 1.00000
17 -10.6521 1.00000
18 -10.4597 1.00000
19 -10.3755 1.00000
20 -8.3853 1.00000
21 -7.6675 1.00000
22 -7.4170 1.00000
23 -7.2156 1.00000
24 -7.0406 1.00000
25 -6.9291 1.00000
26 -6.4340 1.00000
27 -5.4652 1.00000
28 -4.5535 1.00000
29 -1.1042 -0.00000
30 -0.5585 -0.00000
31 -0.3629 -0.00000
32 -0.3129 -0.00000
33 -0.0881 -0.00000
34 0.0214 -0.00000
35 0.0927 -0.00000
36 0.1640 -0.00000
37 0.2218 -0.00000
38 0.2357 -0.00000
39 0.2935 -0.00000
40 0.3322 -0.00000
41 0.3508 -0.00000
42 0.3904 -0.00000
43 0.4036 -0.00000
44 0.4860 -0.00000
45 0.4976 -0.00000
46 0.5144 -0.00000
47 0.5694 -0.00000
48 0.5868 -0.00000
49 0.6089 -0.00000
50 0.6373 -0.00000
51 0.6662 -0.00000
52 0.6910 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4998 1.00000
2 -24.9095 1.00000
3 -24.8696 1.00000
4 -18.5800 1.00000
5 -17.3037 1.00000
6 -16.7859 1.00000
7 -16.5394 1.00000
8 -13.6644 1.00000
9 -13.1096 1.00000
10 -11.9249 1.00000
11 -11.6645 1.00000
12 -11.0224 1.00000
13 -10.9670 1.00000
14 -10.8741 1.00000
15 -10.7965 1.00000
16 -10.6633 1.00000
17 -10.6256 1.00000
18 -10.3493 1.00000
19 -10.1406 1.00000
20 -8.0801 1.00000
21 -7.5932 1.00000
22 -7.2696 1.00000
23 -7.1335 1.00000
24 -6.8382 1.00000
25 -6.8180 1.00000
26 -6.3759 1.00000
27 -2.9464 -0.00000
28 -2.8647 -0.00000
29 -0.8188 -0.00000
30 -0.4755 -0.00000
31 -0.2314 -0.00000
32 -0.1798 -0.00000
33 -0.0450 -0.00000
34 0.1153 -0.00000
35 0.1861 -0.00000
36 0.2006 -0.00000
37 0.2838 -0.00000
38 0.2931 -0.00000
39 0.3497 -0.00000
40 0.3975 -0.00000
41 0.4412 -0.00000
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43 0.4947 -0.00000
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46 0.5817 -0.00000
47 0.6030 -0.00000
48 0.6251 -0.00000
49 0.6595 -0.00000
50 0.6830 -0.00000
51 0.6976 -0.00000
52 0.7315 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.688 27.476 0.001 0.002 0.001 0.001 0.003 0.002
27.476 38.350 0.001 0.003 0.001 0.001 0.005 0.002
0.001 0.001 4.367 0.003 -0.000 8.147 0.005 -0.000
0.002 0.003 0.003 4.369 -0.000 0.005 8.151 -0.000
0.001 0.001 -0.000 -0.000 4.365 -0.000 -0.000 8.144
0.001 0.001 8.147 0.005 -0.000 15.209 0.009 -0.000
0.003 0.005 0.005 8.151 -0.000 0.009 15.216 -0.000
0.002 0.002 -0.000 -0.000 8.144 -0.000 -0.000 15.204
pseudopotential strength for first ion, spin component: 2
19.619 27.380 -0.012 -0.019 -0.001 -0.022 -0.035 -0.002
27.380 38.216 -0.017 -0.026 -0.002 -0.031 -0.049 -0.003
-0.012 -0.017 4.339 -0.005 -0.001 8.095 -0.009 -0.003
-0.019 -0.026 -0.005 4.333 -0.001 -0.009 8.084 -0.002
-0.001 -0.002 -0.001 -0.001 4.342 -0.003 -0.002 8.100
-0.022 -0.031 8.095 -0.009 -0.003 15.113 -0.017 -0.005
-0.035 -0.049 -0.009 8.084 -0.002 -0.017 15.093 -0.003
-0.002 -0.003 -0.003 -0.002 8.100 -0.005 -0.003 15.122
total augmentation occupancy for first ion, spin component: 1
10.196 -5.322 -1.659 -2.520 -0.076 0.602 0.905 0.021
-5.322 3.100 1.125 1.696 0.040 -0.360 -0.534 -0.007
-1.659 1.125 5.050 -1.082 -0.361 -1.609 0.440 0.158
-2.520 1.696 -1.082 3.374 -0.324 0.440 -0.939 0.123
-0.076 0.040 -0.361 -0.324 5.420 0.157 0.123 -1.755
0.602 -0.360 -1.609 0.440 0.157 0.544 -0.160 -0.061
0.905 -0.534 0.440 -0.939 0.123 -0.160 0.297 -0.045
0.021 -0.007 0.158 0.123 -1.755 -0.061 -0.045 0.594
total augmentation occupancy for first ion, spin component: 2
0.598 -0.398 -0.011 -0.033 -0.007 -0.013 -0.018 -0.000
-0.398 0.364 0.159 0.275 0.030 -0.008 -0.015 -0.002
-0.011 0.159 0.267 0.255 0.024 -0.055 -0.009 0.001
-0.033 0.275 0.255 0.534 0.037 -0.010 -0.060 0.000
-0.007 0.030 0.024 0.037 0.118 0.001 -0.000 -0.048
-0.013 -0.008 -0.055 -0.010 0.001 0.017 -0.004 -0.002
-0.018 -0.015 -0.009 -0.060 -0.000 -0.004 0.011 -0.001
-0.000 -0.002 0.001 0.000 -0.048 -0.002 -0.001 0.018
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1588.25849 1404.25847 248.36248 172.62301 -408.01913 -287.01935
Hartree 2093.07582 1947.62988 1110.06789 93.26723 -329.17209 -233.18558
E(xc) -214.36262 -214.24790 -215.08282 0.35592 -0.00484 0.09568
Local -4236.17962 -3907.83278 -1943.70420 -255.92892 733.86737 517.22690
n-local -86.71422 -90.34602 -95.80558 1.00199 -1.66120 -3.65296
augment 13.45020 14.23386 16.02335 -0.33141 0.28867 0.99151
Kinetic 838.41494 842.11230 875.83551 -10.84067 4.67688 5.42794
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1128423 -3.2480457 -3.3592147 0.1471562 -0.0243367 -0.1158471
in kB -0.4156104 -0.4336621 -0.4485048 0.0196475 -0.0032493 -0.0154673
external PRESSURE = -0.4325924 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.308E+02 -.590E+02 -.124E+03 0.306E+02 0.597E+02 0.125E+03 0.156E+00 -.665E+00 -.922E+00 -.163E-02 -.261E-02 -.179E-02
0.488E+02 0.116E+03 0.110E+02 -.486E+02 -.118E+03 -.966E+01 -.139E+00 0.286E+01 -.137E+01 -.308E-03 -.103E-02 0.259E-03
-.298E+02 -.789E+02 -.280E+02 0.303E+02 0.803E+02 0.282E+02 -.544E+00 -.150E+01 -.228E+00 0.385E-03 0.611E-03 0.858E-03
0.153E+03 0.115E+03 -.791E+02 -.159E+03 -.117E+03 0.810E+02 0.605E+01 0.238E+01 -.194E+01 0.621E-02 0.764E-03 -.294E-02
-.173E+03 -.107E+03 0.518E+02 0.178E+03 0.112E+03 -.536E+02 -.479E+01 -.467E+01 0.187E+01 -.101E-02 0.104E-02 0.155E-03
0.135E+03 -.157E+03 -.193E+02 -.139E+03 0.162E+03 0.209E+02 0.445E+01 -.499E+01 -.163E+01 0.418E-02 -.150E-02 -.191E-02
0.348E+02 0.243E+02 0.390E+02 -.382E+02 -.264E+02 -.432E+02 0.342E+01 0.202E+01 0.420E+01 -.524E-04 -.928E-04 0.243E-04
0.529E+01 -.521E+02 0.263E+02 -.591E+01 0.567E+02 -.292E+02 0.604E+00 -.460E+01 0.287E+01 0.470E-04 0.368E-03 0.515E-05
-.302E+02 -.933E+01 -.468E+02 0.334E+02 0.967E+01 0.514E+02 -.318E+01 -.337E+00 -.463E+01 0.742E-04 0.875E-04 0.182E-03
0.119E+02 0.749E+02 -.319E+02 -.115E+02 -.802E+02 0.338E+02 -.429E+00 0.531E+01 -.197E+01 0.946E-03 -.564E-03 0.128E-04
0.418E+02 -.172E+02 -.632E+02 -.438E+02 0.203E+02 0.673E+02 0.192E+01 -.318E+01 -.413E+01 0.128E-03 0.354E-03 0.270E-03
0.637E+02 0.220E+02 0.384E+02 -.674E+02 -.220E+02 -.426E+02 0.368E+01 -.427E-01 0.423E+01 -.164E-04 -.135E-03 -.910E-03
-.801E+02 0.163E+02 0.950E+01 0.853E+02 -.188E+02 -.980E+01 -.512E+01 0.246E+01 0.279E+00 0.316E-03 -.108E-03 0.147E-04
-.136E+02 -.388E+02 0.667E+02 0.123E+02 0.411E+02 -.717E+02 0.119E+01 -.230E+01 0.500E+01 0.190E-03 0.137E-04 -.157E-03
-.307E+02 -.604E+02 -.388E+02 0.309E+02 0.645E+02 0.426E+02 -.224E+00 -.404E+01 -.384E+01 -.401E-03 -.551E-04 0.332E-03
0.786E+02 -.165E+00 0.364E+01 -.838E+02 -.172E+01 -.394E+01 0.527E+01 0.189E+01 0.303E+00 -.138E-02 -.467E-03 -.299E-03
0.846E+01 -.454E+02 -.630E+02 -.751E+01 0.472E+02 0.681E+02 -.955E+00 -.179E+01 -.519E+01 0.834E-03 0.196E-03 0.115E-02
0.113E+02 -.696E+02 0.393E+02 -.108E+02 0.739E+02 -.428E+02 -.513E+00 -.438E+01 0.351E+01 0.692E-03 0.660E-03 -.109E-02
-.886E+02 0.189E+03 -.372E+02 0.116E+03 -.210E+03 0.298E+02 -.270E+02 0.208E+02 0.738E+01 0.584E-02 -.171E-02 -.345E-02
-.143E+03 0.127E+03 0.448E+02 0.147E+03 -.160E+03 -.515E+02 -.365E+01 0.333E+02 0.674E+01 -.841E-02 0.461E-04 0.376E-02
0.524E+02 -.399E+02 0.160E+03 -.478E+02 0.282E+02 -.190E+03 -.459E+01 0.118E+02 0.297E+02 0.130E-01 -.506E-02 -.269E-02
-----------------------------------------------------------------------------------------------
0.244E+02 -.502E+02 -.402E+02 0.000E+00 -.178E-13 0.284E-13 -.244E+02 0.502E+02 0.402E+02 0.196E-01 -.919E-02 -.823E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.37700 9.68119 10.76432 0.015679 0.034087 -0.025144
23.59746 9.89576 9.28253 -0.031137 0.016539 -0.031019
24.16238 11.01800 9.65064 -0.004862 -0.030971 0.002775
4.62870 7.71308 11.47696 -0.025304 -0.003246 -0.004012
8.75929 10.49352 9.66774 -0.034603 -0.036863 0.012034
4.39526 11.54088 10.20732 0.012103 -0.020446 -0.007084
22.95369 9.52906 8.48534 0.025304 -0.003853 0.021056
24.04420 11.94951 9.07598 -0.011172 0.009598 -0.017129
24.78292 11.09104 10.54947 0.026833 0.002490 0.029877
4.71229 6.68585 11.85885 0.006433 -0.004976 -0.006449
4.25536 8.35668 12.29223 -0.006683 0.001701 -0.007206
3.90430 7.72674 10.64665 -0.025732 0.013600 0.007674
9.74908 10.02025 9.61390 0.040918 0.016212 -0.019141
8.52278 10.94479 8.69185 -0.015865 0.015319 -0.023434
8.79066 11.28802 10.43132 -0.007075 0.014992 0.017971
3.36059 11.16514 10.15022 0.027734 -0.001089 0.001916
4.59200 11.88585 11.23703 0.001785 -0.012146 -0.025769
4.49827 12.39671 9.52193 0.006811 -0.029560 0.013697
5.91874 8.11608 11.02350 0.025411 0.012214 -0.003328
7.81505 9.47393 9.98996 -0.010351 -0.023957 0.027517
5.30539 10.51401 9.80326 -0.016227 0.030354 0.035199
-----------------------------------------------------------------------------------
total drift: -0.038164 0.013770 -0.020559
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.3161311365 eV
energy without entropy= -112.3219290418 energy(sigma->0) = -112.31806377
d Force = 0.1382217E-03[-0.995E-04, 0.376E-03] d Energy = 0.1304759E-03 0.775E-05
d Force =-0.4405122E+00[-0.437E+00,-0.444E+00] d Ewald =-0.4405109E+00-0.127E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 110( 1) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.1278421E-04 (-0.8936544E-03)
number of electron 54.0000077 magnetization 1.9999992
augmentation part 2.4501353 magnetization 0.0647444
free energy = -0.112316128231E+03 energy without entropy= -0.112321926137E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 110( 2) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.2872574E-04 (-0.1903464E-04)
number of electron 54.0000077 magnetization 1.9999992
augmentation part 2.4501197 magnetization 0.0647425
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8009
0.8009
free energy = -0.112316156957E+03 energy without entropy= -0.112321954862E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 110( 3) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1092341E-04 (-0.4365757E-06)
number of electron 54.0000077 magnetization 1.9999992
augmentation part 2.4501370 magnetization 0.0647431
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3101
0.9319 1.6883
free energy = -0.112316167880E+03 energy without entropy= -0.112321965786E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 110( 4) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.2049170E-04 (-0.4291753E-06)
number of electron 54.0000077 magnetization 1.9999992
augmentation part 2.4501407 magnetization 0.0647464
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2754
2.1138 1.0225 0.6899
free energy = -0.112316188372E+03 energy without entropy= -0.112321986278E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 110( 5) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.5074719E-05 (-0.1370544E-06)
number of electron 54.0000077 magnetization 1.9999992
augmentation part 2.4501407 magnetization 0.0647464
free energy = -0.112316193447E+03 energy without entropy= -0.112321991352E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.0355 2 -59.0263 3 -58.9050 4 -59.6538 5 -59.6258
6 -59.7587 7 -42.8087 8 -42.3598 9 -42.3345 10 -41.9100
11 -41.9805 12 -41.8832 13 -41.8765 14 -41.8510 15 -41.9536
16 -41.9877 17 -42.0574 18 -41.9800 19 -80.4818 20 -80.4843
21 -80.5803
E-fermi : -4.3858 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 -25.6132 1.00000
2 -25.0254 1.00000
3 -24.9762 1.00000
4 -18.9773 1.00000
5 -17.3399 1.00000
6 -16.8165 1.00000
7 -16.5671 1.00000
8 -14.1406 1.00000
9 -13.2294 1.00000
10 -11.9971 1.00000
11 -11.7367 1.00000
12 -11.2834 1.00000
13 -11.1244 1.00000
14 -10.9023 1.00000
15 -10.8321 1.00000
16 -10.6834 1.00000
17 -10.6523 1.00000
18 -10.4599 1.00000
19 -10.3756 1.00000
20 -8.3856 1.00000
21 -7.6682 1.00000
22 -7.4176 1.00000
23 -7.2160 1.00000
24 -7.0411 1.00000
25 -6.9297 1.00000
26 -6.4346 1.00000
27 -5.4640 1.00000
28 -4.5542 1.00000
29 -1.1034 -0.00000
30 -0.5630 -0.00000
31 -0.3615 -0.00000
32 -0.3142 -0.00000
33 -0.0932 -0.00000
34 0.0153 -0.00000
35 0.0845 -0.00000
36 0.1635 -0.00000
37 0.2130 -0.00000
38 0.2258 -0.00000
39 0.2878 -0.00000
40 0.3277 -0.00000
41 0.3527 -0.00000
42 0.3859 -0.00000
43 0.3998 -0.00000
44 0.4787 -0.00000
45 0.4962 -0.00000
46 0.5134 -0.00000
47 0.5613 -0.00000
48 0.5811 -0.00000
49 0.6085 -0.00000
50 0.6312 -0.00000
51 0.6636 -0.00000
52 0.6861 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4998 1.00000
2 -24.9099 1.00000
3 -24.8696 1.00000
4 -18.5805 1.00000
5 -17.3041 1.00000
6 -16.7866 1.00000
7 -16.5397 1.00000
8 -13.6639 1.00000
9 -13.1099 1.00000
10 -11.9252 1.00000
11 -11.6649 1.00000
12 -11.0226 1.00000
13 -10.9671 1.00000
14 -10.8746 1.00000
15 -10.7963 1.00000
16 -10.6639 1.00000
17 -10.6259 1.00000
18 -10.3493 1.00000
19 -10.1406 1.00000
20 -8.0805 1.00000
21 -7.5939 1.00000
22 -7.2702 1.00000
23 -7.1338 1.00000
24 -6.8387 1.00000
25 -6.8186 1.00000
26 -6.3766 1.00000
27 -2.9460 -0.00000
28 -2.8655 -0.00000
29 -0.8181 -0.00000
30 -0.4793 -0.00000
31 -0.2421 -0.00000
32 -0.1941 -0.00000
33 -0.0494 -0.00000
34 0.1144 -0.00000
35 0.1816 -0.00000
36 0.1909 -0.00000
37 0.2861 -0.00000
38 0.2887 -0.00000
39 0.3445 -0.00000
40 0.3887 -0.00000
41 0.4301 -0.00000
42 0.4501 -0.00000
43 0.4899 -0.00000
44 0.5269 -0.00000
45 0.5463 -0.00000
46 0.5779 -0.00000
47 0.5976 -0.00000
48 0.6255 -0.00000
49 0.6481 -0.00000
50 0.6789 -0.00000
51 0.6951 -0.00000
52 0.7227 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.689 27.476 0.001 0.002 0.001 0.001 0.003 0.002
27.476 38.350 0.001 0.003 0.001 0.001 0.005 0.003
0.001 0.001 4.367 0.003 -0.000 8.147 0.005 -0.000
0.002 0.003 0.003 4.369 -0.000 0.005 8.151 -0.000
0.001 0.001 -0.000 -0.000 4.365 -0.000 -0.000 8.144
0.001 0.001 8.147 0.005 -0.000 15.209 0.009 -0.000
0.003 0.005 0.005 8.151 -0.000 0.009 15.217 -0.000
0.002 0.003 -0.000 -0.000 8.144 -0.000 -0.000 15.204
pseudopotential strength for first ion, spin component: 2
19.619 27.380 -0.012 -0.019 -0.001 -0.022 -0.035 -0.002
27.380 38.216 -0.017 -0.026 -0.002 -0.031 -0.049 -0.003
-0.012 -0.017 4.339 -0.005 -0.001 8.095 -0.009 -0.003
-0.019 -0.026 -0.005 4.333 -0.001 -0.009 8.084 -0.002
-0.001 -0.002 -0.001 -0.001 4.342 -0.003 -0.002 8.100
-0.022 -0.031 8.095 -0.009 -0.003 15.113 -0.017 -0.005
-0.035 -0.049 -0.009 8.084 -0.002 -0.017 15.093 -0.003
-0.002 -0.003 -0.003 -0.002 8.100 -0.005 -0.003 15.122
total augmentation occupancy for first ion, spin component: 1
10.195 -5.321 -1.658 -2.520 -0.078 0.602 0.905 0.021
-5.321 3.099 1.124 1.696 0.041 -0.360 -0.534 -0.007
-1.658 1.124 5.048 -1.082 -0.362 -1.609 0.440 0.158
-2.520 1.696 -1.082 3.374 -0.324 0.440 -0.939 0.123
-0.078 0.041 -0.362 -0.324 5.422 0.158 0.123 -1.756
0.602 -0.360 -1.609 0.440 0.158 0.543 -0.160 -0.061
0.905 -0.534 0.440 -0.939 0.123 -0.160 0.298 -0.045
0.021 -0.007 0.158 0.123 -1.756 -0.061 -0.045 0.594
total augmentation occupancy for first ion, spin component: 2
0.598 -0.398 -0.011 -0.033 -0.007 -0.013 -0.018 -0.000
-0.398 0.364 0.159 0.276 0.030 -0.008 -0.015 -0.002
-0.011 0.159 0.267 0.255 0.024 -0.055 -0.009 0.001
-0.033 0.276 0.255 0.534 0.038 -0.010 -0.060 0.000
-0.007 0.030 0.024 0.038 0.118 0.001 -0.000 -0.048
-0.013 -0.008 -0.055 -0.010 0.001 0.017 -0.004 -0.002
-0.018 -0.015 -0.009 -0.060 -0.000 -0.004 0.011 -0.001
-0.000 -0.002 0.001 0.000 -0.048 -0.002 -0.001 0.018
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1588.37802 1404.16956 248.24026 172.60891 -407.80894 -286.94062
Hartree 2093.12339 1947.57416 1110.01129 93.23856 -329.06924 -233.16451
E(xc) -214.36346 -214.24892 -215.08402 0.35600 -0.00460 0.09574
Local -4236.32913 -3907.67876 -1943.52606 -255.87703 733.57344 517.13836
n-local -86.71978 -90.35714 -95.81841 0.99923 -1.65698 -3.65030
augment 13.45051 14.23548 16.02583 -0.33158 0.28753 0.99071
Kinetic 838.40879 842.13662 875.86860 -10.84178 4.66018 5.42006
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1075229 -3.2248548 -3.3383628 0.1523087 -0.0186095 -0.1105489
in kB -0.4149002 -0.4305658 -0.4457208 0.0203355 -0.0024846 -0.0147599
external PRESSURE = -0.4303956 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.309E+02 -.590E+02 -.124E+03 0.307E+02 0.597E+02 0.125E+03 0.156E+00 -.672E+00 -.925E+00 -.492E-03 -.189E-03 0.192E-03
0.488E+02 0.116E+03 0.110E+02 -.487E+02 -.118E+03 -.968E+01 -.139E+00 0.285E+01 -.137E+01 -.204E-04 0.396E-03 0.140E-04
-.298E+02 -.789E+02 -.280E+02 0.304E+02 0.804E+02 0.282E+02 -.543E+00 -.150E+01 -.225E+00 -.246E-03 -.267E-04 -.192E-03
0.153E+03 0.115E+03 -.791E+02 -.159E+03 -.117E+03 0.810E+02 0.606E+01 0.238E+01 -.194E+01 -.280E-03 -.107E-03 -.186E-03
-.174E+03 -.107E+03 0.517E+02 0.178E+03 0.112E+03 -.536E+02 -.479E+01 -.467E+01 0.187E+01 0.260E-03 -.307E-04 -.430E-04
0.135E+03 -.157E+03 -.193E+02 -.139E+03 0.162E+03 0.209E+02 0.445E+01 -.500E+01 -.163E+01 -.468E-03 -.394E-03 -.538E-05
0.348E+02 0.243E+02 0.390E+02 -.382E+02 -.264E+02 -.432E+02 0.342E+01 0.203E+01 0.420E+01 0.787E-05 0.748E-04 0.249E-04
0.529E+01 -.521E+02 0.263E+02 -.590E+01 0.567E+02 -.292E+02 0.603E+00 -.460E+01 0.287E+01 -.360E-04 -.273E-04 -.475E-05
-.302E+02 -.932E+01 -.468E+02 0.334E+02 0.966E+01 0.514E+02 -.318E+01 -.337E+00 -.463E+01 -.450E-04 0.112E-04 -.274E-04
0.119E+02 0.749E+02 -.319E+02 -.114E+02 -.802E+02 0.339E+02 -.433E+00 0.531E+01 -.197E+01 -.953E-04 0.112E-03 -.104E-03
0.418E+02 -.172E+02 -.632E+02 -.438E+02 0.203E+02 0.673E+02 0.192E+01 -.318E+01 -.413E+01 0.355E-04 -.108E-03 -.138E-03
0.637E+02 0.220E+02 0.384E+02 -.674E+02 -.220E+02 -.426E+02 0.369E+01 -.422E-01 0.423E+01 0.931E-04 -.103E-04 0.485E-04
-.801E+02 0.163E+02 0.948E+01 0.853E+02 -.188E+02 -.978E+01 -.512E+01 0.246E+01 0.278E+00 -.515E-04 -.790E-05 -.134E-04
-.136E+02 -.388E+02 0.667E+02 0.124E+02 0.411E+02 -.717E+02 0.119E+01 -.230E+01 0.500E+01 -.588E-04 -.273E-04 -.156E-04
-.307E+02 -.604E+02 -.388E+02 0.309E+02 0.645E+02 0.427E+02 -.222E+00 -.404E+01 -.384E+01 0.202E-04 0.103E-04 -.671E-05
0.786E+02 -.191E+00 0.363E+01 -.838E+02 -.170E+01 -.393E+01 0.527E+01 0.189E+01 0.303E+00 0.368E-03 -.142E-05 -.235E-04
0.844E+01 -.454E+02 -.630E+02 -.748E+01 0.472E+02 0.681E+02 -.957E+00 -.179E+01 -.520E+01 -.104E-03 -.143E-03 -.321E-03
0.113E+02 -.696E+02 0.393E+02 -.107E+02 0.739E+02 -.428E+02 -.517E+00 -.438E+01 0.351E+01 -.104E-03 -.286E-03 0.203E-03
-.886E+02 0.189E+03 -.372E+02 0.116E+03 -.210E+03 0.298E+02 -.270E+02 0.208E+02 0.737E+01 -.122E-02 -.426E-03 -.119E-03
-.143E+03 0.127E+03 0.449E+02 0.147E+03 -.160E+03 -.516E+02 -.365E+01 0.333E+02 0.675E+01 0.488E-03 -.504E-03 -.106E-02
0.525E+02 -.398E+02 0.160E+03 -.480E+02 0.280E+02 -.190E+03 -.453E+01 0.118E+02 0.296E+02 -.378E-02 -.104E-03 0.251E-03
-----------------------------------------------------------------------------------------------
0.243E+02 -.502E+02 -.402E+02 -.213E-13 -.391E-13 0.568E-13 -.244E+02 0.503E+02 0.402E+02 -.573E-02 -.179E-02 -.153E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.37702 9.68143 10.76390 0.013433 0.028367 -0.024939
23.59736 9.89594 9.28245 -0.036081 0.007244 -0.034742
24.16235 11.01794 9.65058 0.000727 -0.020385 0.007708
4.62861 7.71301 11.47689 -0.016221 0.002225 0.000060
8.75961 10.49338 9.66781 -0.034045 -0.035803 0.007029
4.39478 11.54090 10.20745 0.020880 -0.020794 -0.007271
22.95367 9.52894 8.48532 0.024907 -0.003185 0.021291
24.04424 11.94959 9.07598 -0.011487 0.008077 -0.016640
24.78299 11.09103 10.54951 0.023501 0.001617 0.026042
4.71292 6.68608 11.85901 0.003433 -0.009803 -0.005612
4.25529 8.35673 12.29202 -0.007630 0.002331 -0.005286
3.90418 7.72651 10.64696 -0.030512 0.012520 -0.000210
9.74951 10.02021 9.61417 0.038677 0.015297 -0.019016
8.52347 10.94483 8.69188 -0.016347 0.014784 -0.023406
8.79074 11.28780 10.43139 -0.007677 0.016194 0.019360
3.36022 11.16573 10.15045 0.018661 -0.005408 0.000380
4.59183 11.88574 11.23698 0.002014 -0.010788 -0.021384
4.49836 12.39652 9.52209 0.005518 -0.025826 0.010615
5.91866 8.11623 11.02331 0.025793 0.014954 -0.000933
7.81514 9.47392 9.98952 -0.015181 -0.025171 0.033867
5.30448 10.51362 9.80333 -0.002363 0.033554 0.033086
-----------------------------------------------------------------------------------
total drift: -0.023717 0.018490 -0.012912
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.3161934469 eV
energy without entropy= -112.3219913522 energy(sigma->0) = -112.31812608
d Force = 0.3336667E-05[-0.141E-04, 0.208E-04] d Energy = 0.6231040E-04-0.590E-04
d Force = 0.9161987E-01[ 0.918E-01, 0.915E-01] d Ewald = 0.9161986E-01 0.122E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 111( 1) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.1075701E-04 (-0.1485518E-03)
number of electron 54.0000078 magnetization 1.9999992
augmentation part 2.4500935 magnetization 0.0647442
free energy = -0.112316199129E+03 energy without entropy= -0.112321997035E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 111( 2) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.5479977E-05 (-0.3226999E-05)
number of electron 54.0000078 magnetization 1.9999992
augmentation part 2.4500935 magnetization 0.0647442
free energy = -0.112316204609E+03 energy without entropy= -0.112322002514E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.0356 2 -59.0264 3 -58.9050 4 -59.6541 5 -59.6257
6 -59.7588 7 -42.8087 8 -42.3601 9 -42.3351 10 -41.9095
11 -41.9805 12 -41.8822 13 -41.8761 14 -41.8514 15 -41.9534
16 -41.9858 17 -42.0567 18 -41.9796 19 -80.4827 20 -80.4840
21 -80.5805
E-fermi : -4.3859 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 -25.6137 1.00000
2 -25.0257 1.00000
3 -24.9766 1.00000
4 -18.9770 1.00000
5 -17.3398 1.00000
6 -16.8160 1.00000
7 -16.5669 1.00000
8 -14.1408 1.00000
9 -13.2293 1.00000
10 -11.9972 1.00000
11 -11.7368 1.00000
12 -11.2834 1.00000
13 -11.1243 1.00000
14 -10.9020 1.00000
15 -10.8322 1.00000
16 -10.6831 1.00000
17 -10.6522 1.00000
18 -10.4598 1.00000
19 -10.3756 1.00000
20 -8.3855 1.00000
21 -7.6682 1.00000
22 -7.4176 1.00000
23 -7.2161 1.00000
24 -7.0409 1.00000
25 -6.9298 1.00000
26 -6.4348 1.00000
27 -5.4645 1.00000
28 -4.5542 1.00000
29 -1.1038 -0.00000
30 -0.5636 -0.00000
31 -0.3618 -0.00000
32 -0.3146 -0.00000
33 -0.0936 -0.00000
34 0.0149 -0.00000
35 0.0832 -0.00000
36 0.1625 -0.00000
37 0.2113 -0.00000
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41 0.3517 -0.00000
42 0.3851 -0.00000
43 0.3992 -0.00000
44 0.4775 -0.00000
45 0.4956 -0.00000
46 0.5124 -0.00000
47 0.5590 -0.00000
48 0.5777 -0.00000
49 0.6070 -0.00000
50 0.6291 -0.00000
51 0.6627 -0.00000
52 0.6833 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5003 1.00000
2 -24.9102 1.00000
3 -24.8700 1.00000
4 -18.5802 1.00000
5 -17.3039 1.00000
6 -16.7861 1.00000
7 -16.5396 1.00000
8 -13.6641 1.00000
9 -13.1099 1.00000
10 -11.9252 1.00000
11 -11.6649 1.00000
12 -11.0225 1.00000
13 -10.9670 1.00000
14 -10.8743 1.00000
15 -10.7964 1.00000
16 -10.6636 1.00000
17 -10.6257 1.00000
18 -10.3494 1.00000
19 -10.1406 1.00000
20 -8.0806 1.00000
21 -7.5938 1.00000
22 -7.2703 1.00000
23 -7.1340 1.00000
24 -6.8385 1.00000
25 -6.8187 1.00000
26 -6.3767 1.00000
27 -2.9463 -0.00000
28 -2.8656 -0.00000
29 -0.8185 -0.00000
30 -0.4798 -0.00000
31 -0.2431 -0.00000
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33 -0.0502 -0.00000
34 0.1141 -0.00000
35 0.1803 -0.00000
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39 0.3427 -0.00000
40 0.3863 -0.00000
41 0.4285 -0.00000
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44 0.5256 -0.00000
45 0.5443 -0.00000
46 0.5761 -0.00000
47 0.5963 -0.00000
48 0.6241 -0.00000
49 0.6465 -0.00000
50 0.6774 -0.00000
51 0.6941 -0.00000
52 0.7204 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.689 27.477 0.001 0.002 0.001 0.001 0.003 0.002
27.477 38.350 0.001 0.003 0.001 0.001 0.005 0.003
0.001 0.001 4.367 0.003 -0.000 8.147 0.005 -0.000
0.002 0.003 0.003 4.369 -0.000 0.005 8.151 -0.000
0.001 0.001 -0.000 -0.000 4.365 -0.000 -0.000 8.144
0.001 0.001 8.147 0.005 -0.000 15.209 0.009 -0.000
0.003 0.005 0.005 8.151 -0.000 0.009 15.217 -0.000
0.002 0.003 -0.000 -0.000 8.144 -0.000 -0.000 15.204
pseudopotential strength for first ion, spin component: 2
19.619 27.380 -0.012 -0.019 -0.001 -0.022 -0.035 -0.002
27.380 38.216 -0.017 -0.026 -0.002 -0.031 -0.049 -0.003
-0.012 -0.017 4.339 -0.005 -0.001 8.095 -0.009 -0.003
-0.019 -0.026 -0.005 4.333 -0.001 -0.009 8.084 -0.002
-0.001 -0.002 -0.001 -0.001 4.342 -0.003 -0.002 8.100
-0.022 -0.031 8.095 -0.009 -0.003 15.113 -0.017 -0.005
-0.035 -0.049 -0.009 8.084 -0.002 -0.017 15.093 -0.003
-0.002 -0.003 -0.003 -0.002 8.100 -0.005 -0.003 15.122
total augmentation occupancy for first ion, spin component: 1
10.198 -5.323 -1.656 -2.522 -0.075 0.601 0.905 0.021
-5.323 3.101 1.123 1.697 0.040 -0.360 -0.535 -0.007
-1.656 1.123 5.049 -1.083 -0.363 -1.609 0.441 0.158
-2.522 1.697 -1.083 3.375 -0.324 0.441 -0.940 0.123
-0.075 0.040 -0.363 -0.324 5.422 0.158 0.123 -1.756
0.601 -0.360 -1.609 0.441 0.158 0.544 -0.160 -0.062
0.905 -0.535 0.441 -0.940 0.123 -0.160 0.298 -0.045
0.021 -0.007 0.158 0.123 -1.756 -0.062 -0.045 0.594
total augmentation occupancy for first ion, spin component: 2
0.599 -0.399 -0.011 -0.033 -0.007 -0.013 -0.018 -0.000
-0.399 0.364 0.159 0.276 0.030 -0.008 -0.015 -0.002
-0.011 0.159 0.267 0.255 0.024 -0.055 -0.009 0.001
-0.033 0.276 0.255 0.534 0.038 -0.010 -0.060 0.000
-0.007 0.030 0.024 0.038 0.118 0.001 -0.000 -0.048
-0.013 -0.008 -0.055 -0.010 0.001 0.017 -0.004 -0.002
-0.018 -0.015 -0.009 -0.060 -0.000 -0.004 0.011 -0.001
-0.000 -0.002 0.001 0.000 -0.048 -0.002 -0.001 0.018
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1588.32966 1404.20556 248.28971 172.61459 -407.89398 -286.97247
Hartree 2093.10717 1947.60201 1110.03723 93.25107 -329.11345 -233.17274
E(xc) -214.36304 -214.24840 -215.08340 0.35598 -0.00473 0.09570
Local -4236.27018 -3907.74471 -1943.59826 -255.89879 733.69563 517.17386
n-local -86.71881 -90.35322 -95.81360 1.00012 -1.65899 -3.65137
augment 13.45106 14.23562 16.02566 -0.33146 0.28800 0.99104
Kinetic 838.41260 842.12798 875.85586 -10.84093 4.66804 5.42378
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1073896 -3.2310177 -3.3426578 0.1505773 -0.0194778 -0.1121876
in kB -0.4148824 -0.4313886 -0.4462942 0.0201043 -0.0026006 -0.0149787
external PRESSURE = -0.4308551 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.308E+02 -.590E+02 -.124E+03 0.307E+02 0.597E+02 0.125E+03 0.154E+00 -.671E+00 -.922E+00 -.148E-02 -.108E-02 0.686E-03
0.488E+02 0.116E+03 0.110E+02 -.487E+02 -.118E+03 -.967E+01 -.139E+00 0.285E+01 -.137E+01 -.109E-03 0.141E-02 -.292E-04
-.298E+02 -.789E+02 -.280E+02 0.304E+02 0.803E+02 0.282E+02 -.543E+00 -.150E+01 -.226E+00 -.107E-02 -.764E-03 -.111E-02
0.153E+03 0.115E+03 -.791E+02 -.159E+03 -.117E+03 0.810E+02 0.606E+01 0.238E+01 -.194E+01 -.105E-02 -.603E-03 -.218E-03
-.174E+03 -.107E+03 0.517E+02 0.178E+03 0.112E+03 -.536E+02 -.479E+01 -.467E+01 0.187E+01 0.260E-02 -.674E-03 0.553E-03
0.135E+03 -.157E+03 -.193E+02 -.139E+03 0.162E+03 0.209E+02 0.445E+01 -.500E+01 -.163E+01 -.356E-02 -.153E-03 0.792E-03
0.348E+02 0.243E+02 0.390E+02 -.382E+02 -.264E+02 -.432E+02 0.342E+01 0.202E+01 0.420E+01 -.361E-05 0.159E-03 0.451E-04
0.529E+01 -.521E+02 0.263E+02 -.590E+01 0.567E+02 -.292E+02 0.603E+00 -.460E+01 0.287E+01 -.683E-04 -.321E-04 -.863E-04
-.302E+02 -.933E+01 -.468E+02 0.334E+02 0.966E+01 0.514E+02 -.318E+01 -.337E+00 -.463E+01 0.216E-04 -.186E-04 0.413E-04
0.119E+02 0.749E+02 -.319E+02 -.115E+02 -.802E+02 0.338E+02 -.431E+00 0.531E+01 -.197E+01 0.153E-03 0.446E-03 -.162E-03
0.418E+02 -.172E+02 -.632E+02 -.438E+02 0.203E+02 0.673E+02 0.192E+01 -.318E+01 -.413E+01 0.537E-05 -.215E-03 -.415E-03
0.637E+02 0.220E+02 0.384E+02 -.674E+02 -.220E+02 -.426E+02 0.368E+01 -.424E-01 0.423E+01 0.165E-03 -.916E-04 0.348E-03
-.801E+02 0.163E+02 0.949E+01 0.853E+02 -.188E+02 -.978E+01 -.512E+01 0.246E+01 0.278E+00 0.273E-03 0.229E-04 0.155E-03
-.136E+02 -.388E+02 0.667E+02 0.124E+02 0.411E+02 -.717E+02 0.119E+01 -.230E+01 0.500E+01 0.655E-03 -.614E-04 -.166E-03
-.307E+02 -.604E+02 -.388E+02 0.309E+02 0.645E+02 0.427E+02 -.223E+00 -.404E+01 -.384E+01 0.464E-03 -.232E-03 0.110E-03
0.786E+02 -.181E+00 0.363E+01 -.838E+02 -.171E+01 -.394E+01 0.527E+01 0.189E+01 0.303E+00 0.261E-03 0.469E-03 0.244E-03
0.845E+01 -.454E+02 -.630E+02 -.749E+01 0.472E+02 0.681E+02 -.956E+00 -.179E+01 -.519E+01 -.688E-03 -.251E-03 -.449E-03
0.113E+02 -.696E+02 0.393E+02 -.108E+02 0.739E+02 -.428E+02 -.515E+00 -.438E+01 0.351E+01 -.541E-03 -.464E-03 0.460E-03
-.886E+02 0.189E+03 -.372E+02 0.116E+03 -.210E+03 0.298E+02 -.270E+02 0.208E+02 0.738E+01 -.307E-02 0.137E-03 -.272E-02
-.143E+03 0.127E+03 0.449E+02 0.147E+03 -.160E+03 -.516E+02 -.365E+01 0.333E+02 0.675E+01 0.299E-02 -.141E-02 -.788E-02
0.525E+02 -.398E+02 0.160E+03 -.479E+02 0.281E+02 -.190E+03 -.454E+01 0.118E+02 0.296E+02 -.188E-01 -.677E-02 0.172E-02
-----------------------------------------------------------------------------------------------
0.244E+02 -.502E+02 -.402E+02 0.568E-13 0.107E-13 0.000E+00 -.244E+02 0.503E+02 0.402E+02 -.229E-01 -.102E-01 -.809E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.37701 9.68133 10.76407 0.014305 0.030577 -0.025759
23.59740 9.89587 9.28248 -0.034463 0.010712 -0.033561
24.16236 11.01796 9.65060 -0.001340 -0.024430 0.006105
4.62864 7.71304 11.47692 -0.019838 0.000217 -0.001626
8.75948 10.49343 9.66778 -0.034669 -0.035824 0.008971
4.39497 11.54089 10.20740 0.017150 -0.020501 -0.007360
22.95368 9.52899 8.48533 0.024845 -0.003639 0.021095
24.04423 11.94956 9.07598 -0.011498 0.008638 -0.016859
24.78296 11.09103 10.54949 0.024647 0.001901 0.027516
4.71266 6.68599 11.85895 0.004638 -0.008385 -0.005837
4.25532 8.35671 12.29210 -0.007449 0.002306 -0.005805
3.90423 7.72660 10.64683 -0.028980 0.012927 0.002476
9.74934 10.02023 9.61406 0.039407 0.015543 -0.019094
8.52319 10.94481 8.69187 -0.016224 0.014860 -0.023429
8.79071 11.28789 10.43136 -0.007699 0.015615 0.018761
3.36037 11.16550 10.15036 0.021903 -0.003896 0.000842
4.59190 11.88578 11.23700 0.002019 -0.011389 -0.022882
4.49832 12.39660 9.52202 0.006161 -0.027201 0.011475
5.91869 8.11617 11.02338 0.025535 0.014048 -0.001269
7.81510 9.47392 9.98970 -0.014502 -0.024957 0.032865
5.30485 10.51378 9.80330 -0.003948 0.032878 0.033375
-----------------------------------------------------------------------------------
total drift: -0.025924 0.018434 -0.014871
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.3162046091 eV
energy without entropy= -112.3220025145 energy(sigma->0) = -112.31813724
d Force = 0.3917322E-05[ 0.211E-05, 0.572E-05] d Energy = 0.1116226E-04-0.724E-05
d Force =-0.3709896E-01[-0.371E-01,-0.371E-01] d Ewald =-0.3709896E-01-0.674E-09
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 112( 1) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.1967100E-03 (-0.7937227E-03)
number of electron 54.0000077 magnetization 1.9999992
augmentation part 2.4500633 magnetization 0.0647403
free energy = -0.112316395839E+03 energy without entropy= -0.112322193744E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 112( 2) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) :-0.1409198E-04 (-0.2164323E-04)
number of electron 54.0000077 magnetization 1.9999992
augmentation part 2.4502305 magnetization 0.0647296
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8298
0.8298
free energy = -0.112316409931E+03 energy without entropy= -0.112322207836E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 112( 3) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.6778746E-06 (-0.8049969E-06)
number of electron 54.0000077 magnetization 1.9999992
augmentation part 2.4502305 magnetization 0.0647296
free energy = -0.112316409253E+03 energy without entropy= -0.112322207159E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.0352 2 -59.0258 3 -58.9060 4 -59.6547 5 -59.6265
6 -59.7592 7 -42.8158 8 -42.3565 9 -42.3334 10 -41.9087
11 -41.9813 12 -41.8820 13 -41.8717 14 -41.8472 15 -41.9484
16 -41.9851 17 -42.0565 18 -41.9800 19 -80.4808 20 -80.4873
21 -80.5827
E-fermi : -4.3850 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 -25.6159 1.00000
2 -25.0301 1.00000
3 -24.9763 1.00000
4 -18.9767 1.00000
5 -17.3397 1.00000
6 -16.8164 1.00000
7 -16.5656 1.00000
8 -14.1427 1.00000
9 -13.2303 1.00000
10 -12.0000 1.00000
11 -11.7362 1.00000
12 -11.2824 1.00000
13 -11.1249 1.00000
14 -10.9025 1.00000
15 -10.8320 1.00000
16 -10.6826 1.00000
17 -10.6521 1.00000
18 -10.4613 1.00000
19 -10.3746 1.00000
20 -8.3847 1.00000
21 -7.6684 1.00000
22 -7.4174 1.00000
23 -7.2175 1.00000
24 -7.0408 1.00000
25 -6.9300 1.00000
26 -6.4357 1.00000
27 -5.4629 1.00000
28 -4.5534 1.00000
29 -1.1040 -0.00000
30 -0.5640 -0.00000
31 -0.3618 -0.00000
32 -0.3128 -0.00000
33 -0.0930 -0.00000
34 0.0151 -0.00000
35 0.0841 -0.00000
36 0.1621 -0.00000
37 0.2091 -0.00000
38 0.2230 -0.00000
39 0.2874 -0.00000
40 0.3256 -0.00000
41 0.3516 -0.00000
42 0.3848 -0.00000
43 0.3997 -0.00000
44 0.4769 -0.00000
45 0.4966 -0.00000
46 0.5128 -0.00000
47 0.5581 -0.00000
48 0.5738 -0.00000
49 0.6053 -0.00000
50 0.6283 -0.00000
51 0.6630 -0.00000
52 0.6819 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5025 1.00000
2 -24.9148 1.00000
3 -24.8696 1.00000
4 -18.5795 1.00000
5 -17.3038 1.00000
6 -16.7865 1.00000
7 -16.5383 1.00000
8 -13.6662 1.00000
9 -13.1109 1.00000
10 -11.9282 1.00000
11 -11.6644 1.00000
12 -11.0230 1.00000
13 -10.9662 1.00000
14 -10.8749 1.00000
15 -10.7960 1.00000
16 -10.6630 1.00000
17 -10.6258 1.00000
18 -10.3484 1.00000
19 -10.1419 1.00000
20 -8.0800 1.00000
21 -7.5941 1.00000
22 -7.2704 1.00000
23 -7.1353 1.00000
24 -6.8385 1.00000
25 -6.8189 1.00000
26 -6.3776 1.00000
27 -2.9451 -0.00000
28 -2.8643 -0.00000
29 -0.8190 -0.00000
30 -0.4798 -0.00000
31 -0.2436 -0.00000
32 -0.1978 -0.00000
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37 0.2855 -0.00000
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42 0.4485 -0.00000
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48 0.6234 -0.00000
49 0.6445 -0.00000
50 0.6749 -0.00000
51 0.6905 -0.00000
52 0.7200 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.689 27.477 0.001 0.002 0.001 0.001 0.003 0.002
27.477 38.350 0.001 0.003 0.001 0.001 0.005 0.003
0.001 0.001 4.367 0.003 -0.000 8.147 0.005 -0.000
0.002 0.003 0.003 4.369 -0.000 0.005 8.151 -0.000
0.001 0.001 -0.000 -0.000 4.365 -0.000 -0.000 8.144
0.001 0.001 8.147 0.005 -0.000 15.209 0.009 -0.000
0.003 0.005 0.005 8.151 -0.000 0.009 15.217 -0.000
0.002 0.003 -0.000 -0.000 8.144 -0.000 -0.000 15.204
pseudopotential strength for first ion, spin component: 2
19.619 27.380 -0.012 -0.019 -0.001 -0.022 -0.036 -0.002
27.380 38.216 -0.017 -0.026 -0.002 -0.031 -0.049 -0.003
-0.012 -0.017 4.339 -0.005 -0.001 8.095 -0.009 -0.003
-0.019 -0.026 -0.005 4.333 -0.001 -0.009 8.084 -0.002
-0.001 -0.002 -0.001 -0.001 4.342 -0.003 -0.002 8.100
-0.022 -0.031 8.095 -0.009 -0.003 15.113 -0.017 -0.005
-0.036 -0.049 -0.009 8.084 -0.002 -0.017 15.093 -0.003
-0.002 -0.003 -0.003 -0.002 8.100 -0.005 -0.003 15.122
total augmentation occupancy for first ion, spin component: 1
10.203 -5.326 -1.657 -2.524 -0.072 0.601 0.906 0.019
-5.326 3.102 1.123 1.698 0.038 -0.360 -0.535 -0.006
-1.657 1.123 5.050 -1.082 -0.365 -1.609 0.440 0.159
-2.524 1.698 -1.082 3.376 -0.325 0.440 -0.940 0.123
-0.072 0.038 -0.365 -0.325 5.427 0.159 0.123 -1.758
0.601 -0.360 -1.609 0.440 0.159 0.544 -0.160 -0.062
0.906 -0.535 0.440 -0.940 0.123 -0.160 0.298 -0.045
0.019 -0.006 0.159 0.123 -1.758 -0.062 -0.045 0.595
total augmentation occupancy for first ion, spin component: 2
0.599 -0.399 -0.011 -0.033 -0.007 -0.013 -0.018 -0.000
-0.399 0.364 0.159 0.276 0.030 -0.008 -0.015 -0.002
-0.011 0.159 0.267 0.255 0.024 -0.055 -0.009 0.001
-0.033 0.276 0.255 0.534 0.037 -0.010 -0.060 0.000
-0.007 0.030 0.024 0.037 0.118 0.001 -0.000 -0.048
-0.013 -0.008 -0.055 -0.010 0.001 0.017 -0.004 -0.002
-0.018 -0.015 -0.009 -0.060 -0.000 -0.004 0.011 -0.001
-0.000 -0.002 0.001 0.000 -0.048 -0.002 -0.001 0.018
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1588.57426 1404.28277 248.17819 172.38948 -407.91783 -287.00169
Hartree 2093.21427 1947.69883 1110.01592 93.16344 -329.15333 -233.17001
E(xc) -214.36268 -214.24767 -215.08318 0.35577 -0.00481 0.09594
Local -4236.60270 -3907.92675 -1943.48492 -255.59629 733.76406 517.19743
n-local -86.70247 -90.35199 -95.80964 0.99602 -1.66135 -3.65519
augment 13.45083 14.23692 16.02754 -0.33031 0.28886 0.99132
Kinetic 838.38419 842.12116 875.86850 -10.83606 4.67604 5.42244
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1001538 -3.2425844 -3.3434391 0.1420550 -0.0083630 -0.1197576
in kB -0.4139163 -0.4329329 -0.4463985 0.0189664 -0.0011166 -0.0159894
external PRESSURE = -0.4310826 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.307E+02 -.590E+02 -.124E+03 0.306E+02 0.596E+02 0.125E+03 0.135E+00 -.670E+00 -.912E+00 -.223E-02 -.776E-03 -.127E-02
0.488E+02 0.115E+03 0.110E+02 -.487E+02 -.118E+03 -.966E+01 -.130E+00 0.286E+01 -.136E+01 0.129E-02 -.126E-02 0.192E-02
-.299E+02 -.789E+02 -.280E+02 0.304E+02 0.803E+02 0.283E+02 -.546E+00 -.149E+01 -.230E+00 -.829E-04 -.811E-03 -.874E-04
0.153E+03 0.115E+03 -.790E+02 -.159E+03 -.117E+03 0.809E+02 0.606E+01 0.238E+01 -.194E+01 0.106E-02 -.102E-02 -.140E-02
-.174E+03 -.107E+03 0.518E+02 0.178E+03 0.112E+03 -.537E+02 -.478E+01 -.466E+01 0.187E+01 0.542E-02 0.167E-02 -.146E-02
0.135E+03 -.157E+03 -.193E+02 -.139E+03 0.162E+03 0.209E+02 0.445E+01 -.500E+01 -.163E+01 -.402E-02 0.224E-03 -.287E-03
0.348E+02 0.244E+02 0.390E+02 -.382E+02 -.264E+02 -.432E+02 0.343E+01 0.203E+01 0.421E+01 -.223E-03 -.392E-03 -.164E-03
0.529E+01 -.521E+02 0.263E+02 -.590E+01 0.567E+02 -.292E+02 0.603E+00 -.460E+01 0.287E+01 0.174E-04 -.173E-03 0.536E-04
-.302E+02 -.933E+01 -.467E+02 0.334E+02 0.967E+01 0.514E+02 -.318E+01 -.338E+00 -.462E+01 -.193E-03 -.127E-03 -.225E-03
0.119E+02 0.749E+02 -.319E+02 -.115E+02 -.802E+02 0.338E+02 -.431E+00 0.531E+01 -.197E+01 0.133E-03 0.568E-03 -.173E-03
0.418E+02 -.172E+02 -.632E+02 -.438E+02 0.203E+02 0.673E+02 0.191E+01 -.318E+01 -.413E+01 0.158E-04 -.358E-03 -.355E-03
0.637E+02 0.220E+02 0.384E+02 -.674E+02 -.220E+02 -.426E+02 0.368E+01 -.433E-01 0.423E+01 0.449E-03 -.193E-03 0.196E-03
-.801E+02 0.163E+02 0.951E+01 0.853E+02 -.187E+02 -.981E+01 -.512E+01 0.245E+01 0.280E+00 -.131E-02 0.910E-03 0.177E-03
-.136E+02 -.388E+02 0.666E+02 0.124E+02 0.411E+02 -.716E+02 0.119E+01 -.230E+01 0.499E+01 0.129E-02 -.643E-03 0.130E-02
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0.786E+02 -.174E+00 0.364E+01 -.838E+02 -.172E+01 -.394E+01 0.527E+01 0.189E+01 0.303E+00 -.679E-03 0.122E-03 0.781E-05
0.847E+01 -.455E+02 -.630E+02 -.751E+01 0.472E+02 0.682E+02 -.955E+00 -.179E+01 -.520E+01 -.549E-03 0.132E-03 0.375E-03
0.113E+02 -.696E+02 0.393E+02 -.108E+02 0.739E+02 -.428E+02 -.513E+00 -.438E+01 0.351E+01 -.360E-03 0.326E-03 -.381E-03
-.885E+02 0.189E+03 -.372E+02 0.116E+03 -.210E+03 0.299E+02 -.270E+02 0.208E+02 0.736E+01 -.137E-01 -.263E-02 -.276E-02
-.143E+03 0.127E+03 0.448E+02 0.147E+03 -.161E+03 -.515E+02 -.366E+01 0.333E+02 0.673E+01 0.127E-01 0.742E-02 -.209E-01
0.523E+02 -.398E+02 0.160E+03 -.478E+02 0.281E+02 -.190E+03 -.457E+01 0.118E+02 0.296E+02 -.106E-01 -.179E-01 -.132E-01
-----------------------------------------------------------------------------------------------
0.244E+02 -.503E+02 -.401E+02 -.568E-13 -.711E-14 -.284E-13 -.244E+02 0.503E+02 0.402E+02 -.107E-01 -.162E-01 -.401E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.37715 9.68154 10.76399 0.005745 0.025910 -0.014307
23.59710 9.89589 9.28218 -0.016942 0.019744 -0.012521
24.16236 11.01774 9.65069 -0.001132 -0.015440 0.003372
4.62848 7.71307 11.47693 -0.013550 -0.001121 -0.006758
8.75898 10.49313 9.66784 -0.020902 -0.022013 0.005454
4.39535 11.54067 10.20727 0.007574 -0.013071 -0.003457
22.95394 9.52900 8.48555 0.010907 -0.010347 0.004132
24.04409 11.94961 9.07581 -0.009576 0.000087 -0.010379
24.78318 11.09106 10.54976 0.018841 -0.000107 0.020131
4.71244 6.68580 11.85881 0.004475 -0.003749 -0.007499
4.25528 8.35671 12.29214 -0.007510 0.002569 -0.005041
3.90399 7.72683 10.64672 -0.025034 0.013073 0.005408
9.74955 10.02040 9.61375 0.026449 0.017975 -0.017683
8.52273 10.94494 8.69161 -0.016748 0.007972 -0.012817
8.79059 11.28814 10.43152 -0.009686 0.005637 0.010791
3.36076 11.16520 10.15026 0.022302 -0.003949 0.000806
4.59199 11.88571 11.23679 0.001830 -0.009992 -0.020268
4.49834 12.39640 9.52207 0.006420 -0.024180 0.008867
5.91899 8.11624 11.02346 0.014094 0.011125 0.002292
7.81492 9.47367 9.99022 -0.002042 -0.022691 0.025086
5.30521 10.51428 9.80361 0.004486 0.022567 0.024389
-----------------------------------------------------------------------------------
total drift: -0.023173 0.018180 -0.015820
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.3164092532 eV
energy without entropy= -112.3222071586 energy(sigma->0) = -112.31834189
d Force = 0.2052168E-03[ 0.167E-03, 0.243E-03] d Energy = 0.2046441E-03 0.573E-06
d Force =-0.2102799E+00[-0.210E+00,-0.210E+00] d Ewald =-0.2102799E+00-0.458E-08
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000205 1 .order -0.000205 -0.000243 -0.000167
(g-gl).g = 0.303E-03 g.g = 0.114E-02 gl.gl = 0.237E-02
g(Force) = 0.114E-02 g(Stress)= 0.000E+00 ortho = 0.847E-04
gamma = 0.12746
trial = 0.21104
opt step = 0.67749 (harmonic = 0.67749) maximal distance =0.00169509
next E = -112.316595 (d E = -0.00039)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 113( 1) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) :-0.9120632E-04 (-0.3842022E-02)
number of electron 54.0000077 magnetization 1.9999992
augmentation part 2.4500381 magnetization 0.0647155
free energy = -0.112316501137E+03 energy without entropy= -0.112322299043E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 113( 2) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.6275885E-04 (-0.1021821E-03)
number of electron 54.0000077 magnetization 1.9999992
augmentation part 2.4504366 magnetization 0.0646883
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8595
0.8595
free energy = -0.112316563896E+03 energy without entropy= -0.112322361802E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 113( 3) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) : 0.7332910E-05 (-0.4329189E-05)
number of electron 54.0000077 magnetization 1.9999992
augmentation part 2.4504366 magnetization 0.0646883
free energy = -0.112316556563E+03 energy without entropy= -0.112322354469E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.0346 2 -59.0242 3 -58.9083 4 -59.6555 5 -59.6303
6 -59.7577 7 -42.8308 8 -42.3487 9 -42.3299 10 -41.9070
11 -41.9831 12 -41.8810 13 -41.8625 14 -41.8391 15 -41.9386
16 -41.9821 17 -42.0554 18 -41.9804 19 -80.4777 20 -80.4943
21 -80.5878
E-fermi : -4.3831 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 -25.6213 1.00000
2 -25.0404 1.00000
3 -24.9754 1.00000
4 -18.9757 1.00000
5 -17.3395 1.00000
6 -16.8167 1.00000
7 -16.5629 1.00000
8 -14.1468 1.00000
9 -13.2325 1.00000
10 -12.0064 1.00000
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12 -11.2800 1.00000
13 -11.1262 1.00000
14 -10.9035 1.00000
15 -10.8319 1.00000
16 -10.6812 1.00000
17 -10.6520 1.00000
18 -10.4645 1.00000
19 -10.3726 1.00000
20 -8.3830 1.00000
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22 -7.4169 1.00000
23 -7.2208 1.00000
24 -7.0405 1.00000
25 -6.9306 1.00000
26 -6.4380 1.00000
27 -5.4594 1.00000
28 -4.5515 1.00000
29 -1.1046 -0.00000
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32 -0.3051 -0.00000
33 -0.0906 -0.00000
34 0.0169 -0.00000
35 0.0873 -0.00000
36 0.1659 -0.00000
37 0.2053 -0.00000
38 0.2247 -0.00000
39 0.2944 -0.00000
40 0.3265 -0.00000
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48 0.5706 -0.00000
49 0.6075 -0.00000
50 0.6277 -0.00000
51 0.6681 -0.00000
52 0.6830 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5079 1.00000
2 -24.9258 1.00000
3 -24.8683 1.00000
4 -18.5778 1.00000
5 -17.3035 1.00000
6 -16.7868 1.00000
7 -16.5356 1.00000
8 -13.6708 1.00000
9 -13.1132 1.00000
10 -11.9347 1.00000
11 -11.6634 1.00000
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13 -10.9642 1.00000
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16 -10.6615 1.00000
17 -10.6260 1.00000
18 -10.3464 1.00000
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20 -8.0788 1.00000
21 -7.5948 1.00000
22 -7.2707 1.00000
23 -7.1384 1.00000
24 -6.8383 1.00000
25 -6.8197 1.00000
26 -6.3799 1.00000
27 -2.9428 -0.00000
28 -2.8614 -0.00000
29 -0.8199 -0.00000
30 -0.4786 -0.00000
31 -0.2454 -0.00000
32 -0.2036 -0.00000
33 -0.0474 -0.00000
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48 0.6218 -0.00000
49 0.6419 -0.00000
50 0.6728 -0.00000
51 0.6871 -0.00000
52 0.7202 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.689 27.477 0.001 0.002 0.001 0.001 0.003 0.002
27.477 38.350 0.001 0.003 0.001 0.001 0.004 0.003
0.001 0.001 4.367 0.003 -0.000 8.147 0.005 -0.000
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0.001 0.001 -0.000 -0.000 4.365 -0.000 -0.000 8.144
0.001 0.001 8.147 0.005 -0.000 15.209 0.009 -0.000
0.003 0.004 0.005 8.151 -0.000 0.009 15.217 -0.000
0.002 0.003 -0.000 -0.000 8.144 -0.000 -0.000 15.204
pseudopotential strength for first ion, spin component: 2
19.619 27.380 -0.012 -0.019 -0.001 -0.022 -0.036 -0.002
27.380 38.216 -0.017 -0.026 -0.002 -0.031 -0.050 -0.003
-0.012 -0.017 4.339 -0.005 -0.001 8.095 -0.009 -0.003
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-0.001 -0.002 -0.001 -0.001 4.342 -0.003 -0.002 8.100
-0.022 -0.031 8.095 -0.009 -0.003 15.114 -0.017 -0.005
-0.036 -0.050 -0.009 8.084 -0.002 -0.017 15.093 -0.004
-0.002 -0.003 -0.003 -0.002 8.100 -0.005 -0.004 15.122
total augmentation occupancy for first ion, spin component: 1
10.220 -5.336 -1.654 -2.531 -0.062 0.600 0.909 0.015
-5.336 3.109 1.121 1.703 0.032 -0.359 -0.537 -0.004
-1.654 1.121 5.052 -1.083 -0.372 -1.610 0.440 0.162
-2.531 1.703 -1.083 3.379 -0.328 0.440 -0.941 0.124
-0.062 0.032 -0.372 -0.328 5.440 0.161 0.124 -1.763
0.600 -0.359 -1.610 0.440 0.161 0.544 -0.160 -0.063
0.909 -0.537 0.440 -0.941 0.124 -0.160 0.298 -0.045
0.015 -0.004 0.162 0.124 -1.763 -0.063 -0.045 0.597
total augmentation occupancy for first ion, spin component: 2
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-0.399 0.365 0.159 0.275 0.029 -0.008 -0.015 -0.002
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-0.007 0.029 0.024 0.037 0.119 0.001 -0.000 -0.048
-0.013 -0.008 -0.055 -0.010 0.001 0.017 -0.004 -0.002
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-0.001 -0.002 0.001 0.000 -0.048 -0.002 -0.001 0.018
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1589.11489 1404.45343 247.93223 171.89132 -407.97098 -287.06583
Hartree 2093.45239 1947.90964 1109.96747 92.98106 -329.24446 -233.16489
E(xc) -214.36181 -214.24594 -215.08256 0.35544 -0.00500 0.09640
Local -4237.33871 -3908.32786 -1943.23538 -254.94048 733.91974 517.24923
n-local -86.67051 -90.34998 -95.80354 0.98459 -1.66542 -3.66227
augment 13.45017 14.23969 16.03181 -0.32791 0.29089 0.99183
Kinetic 838.32104 842.10564 875.89574 -10.82736 4.69658 5.41875
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0883919 -3.2712430 -3.3500887 0.1166528 0.0213408 -0.1367746
in kB -0.4123460 -0.4367593 -0.4472863 0.0155749 0.0028493 -0.0182614
external PRESSURE = -0.4321305 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.305E+02 -.589E+02 -.124E+03 0.304E+02 0.596E+02 0.125E+03 0.911E-01 -.673E+00 -.885E+00 -.425E-02 -.614E-03 -.363E-02
0.488E+02 0.115E+03 0.110E+02 -.486E+02 -.118E+03 -.963E+01 -.111E+00 0.286E+01 -.134E+01 0.221E-02 -.448E-02 0.351E-02
-.299E+02 -.788E+02 -.281E+02 0.305E+02 0.803E+02 0.284E+02 -.551E+00 -.148E+01 -.236E+00 -.377E-03 -.267E-02 -.416E-03
0.153E+03 0.115E+03 -.789E+02 -.159E+03 -.117E+03 0.808E+02 0.605E+01 0.237E+01 -.194E+01 0.143E-02 -.194E-02 -.244E-02
-.174E+03 -.107E+03 0.519E+02 0.178E+03 0.112E+03 -.538E+02 -.477E+01 -.465E+01 0.187E+01 0.101E-01 0.337E-02 -.332E-02
0.135E+03 -.157E+03 -.193E+02 -.140E+03 0.162E+03 0.209E+02 0.445E+01 -.500E+01 -.163E+01 -.628E-02 -.496E-03 -.150E-02
0.348E+02 0.244E+02 0.391E+02 -.383E+02 -.265E+02 -.433E+02 0.344E+01 0.204E+01 0.423E+01 -.371E-03 -.915E-03 -.251E-03
0.529E+01 -.521E+02 0.263E+02 -.590E+01 0.566E+02 -.292E+02 0.603E+00 -.458E+01 0.286E+01 -.264E-04 -.193E-03 -.106E-03
-.302E+02 -.934E+01 -.467E+02 0.333E+02 0.968E+01 0.513E+02 -.317E+01 -.341E+00 -.461E+01 -.242E-03 -.351E-03 -.238E-03
0.119E+02 0.749E+02 -.318E+02 -.115E+02 -.802E+02 0.338E+02 -.430E+00 0.531E+01 -.197E+01 0.598E-04 0.918E-03 -.177E-03
0.418E+02 -.172E+02 -.632E+02 -.438E+02 0.203E+02 0.673E+02 0.191E+01 -.318E+01 -.413E+01 -.109E-03 -.608E-03 -.495E-03
0.637E+02 0.220E+02 0.384E+02 -.674E+02 -.219E+02 -.426E+02 0.368E+01 -.452E-01 0.422E+01 0.708E-03 -.333E-03 0.214E-03
-.801E+02 0.162E+02 0.955E+01 0.852E+02 -.186E+02 -.985E+01 -.511E+01 0.243E+01 0.284E+00 -.241E-02 0.158E-02 0.308E-03
-.136E+02 -.387E+02 0.666E+02 0.124E+02 0.410E+02 -.716E+02 0.118E+01 -.230E+01 0.497E+01 0.225E-02 -.112E-02 0.225E-02
-.307E+02 -.604E+02 -.387E+02 0.309E+02 0.644E+02 0.425E+02 -.230E+00 -.403E+01 -.382E+01 0.158E-02 -.217E-02 -.286E-02
0.786E+02 -.158E+00 0.364E+01 -.839E+02 -.173E+01 -.395E+01 0.527E+01 0.189E+01 0.302E+00 -.678E-03 0.222E-03 -.105E-03
0.851E+01 -.455E+02 -.630E+02 -.756E+01 0.473E+02 0.682E+02 -.952E+00 -.180E+01 -.520E+01 -.969E-03 0.560E-05 0.109E-03
0.114E+02 -.696E+02 0.393E+02 -.108E+02 0.740E+02 -.428E+02 -.509E+00 -.439E+01 0.351E+01 -.499E-03 0.121E-03 -.576E-03
-.883E+02 0.189E+03 -.374E+02 0.115E+03 -.210E+03 0.300E+02 -.270E+02 0.208E+02 0.733E+01 -.274E-01 -.379E-02 -.549E-02
-.144E+03 0.127E+03 0.448E+02 0.147E+03 -.161E+03 -.514E+02 -.369E+01 0.333E+02 0.668E+01 0.233E-01 0.138E-01 -.411E-01
0.521E+02 -.398E+02 0.160E+03 -.474E+02 0.280E+02 -.190E+03 -.463E+01 0.118E+02 0.296E+02 -.191E-01 -.335E-01 -.291E-01
-----------------------------------------------------------------------------------------------
0.245E+02 -.503E+02 -.401E+02 0.213E-13 -.213E-13 -.142E-12 -.245E+02 0.504E+02 0.401E+02 -.211E-01 -.331E-01 -.854E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.37745 9.68201 10.76383 -0.017085 0.014828 0.012021
23.59642 9.89596 9.28149 0.022828 0.040282 0.035137
24.16237 11.01724 9.65089 0.000449 0.004870 -0.001446
4.62812 7.71313 11.47696 0.002736 -0.003366 -0.018510
8.75789 10.49245 9.66797 0.012561 0.010228 -0.002732
4.39620 11.54019 10.20698 -0.019319 0.005227 0.009166
22.95451 9.52903 8.48606 -0.020450 -0.025882 -0.034142
24.04379 11.94974 9.07543 -0.004768 -0.019372 0.004533
24.78367 11.09112 10.55033 0.005882 -0.004563 0.003249
4.71194 6.68539 11.85852 0.005019 0.006975 -0.011223
4.25518 8.35671 12.29221 -0.007161 0.003136 -0.003465
3.90346 7.72735 10.64648 -0.015842 0.013433 0.012102
9.75003 10.02078 9.61306 -0.003598 0.024577 -0.014245
8.52171 10.94524 8.69106 -0.016250 -0.008068 0.012817
8.79034 11.28870 10.43187 -0.013377 -0.017976 -0.008309
3.36161 11.16454 10.15005 0.021505 -0.004291 0.000793
4.59220 11.88556 11.23632 0.001768 -0.006295 -0.012635
4.49839 12.39598 9.52218 0.007434 -0.016004 0.002115
5.91964 8.11641 11.02361 -0.014469 0.005639 0.008976
7.81451 9.47312 9.99139 0.029418 -0.018017 0.002436
5.30600 10.51540 9.80429 0.022719 -0.005363 0.003364
-----------------------------------------------------------------------------------
total drift: -0.024648 0.018062 -0.020522
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.3165565634 eV
energy without entropy= -112.3223544687 energy(sigma->0) = -112.31848920
d Force = 0.1635388E-03[-0.428E-04, 0.370E-03] d Energy = 0.1473101E-03 0.162E-04
d Force =-0.4653282E+00[-0.466E+00,-0.465E+00] d Ewald =-0.4653282E+00-0.470E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 114( 1) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.1149338E-03 (-0.1133206E-02)
number of electron 54.0000075 magnetization 1.9999992
augmentation part 2.4502737 magnetization 0.0646800
free energy = -0.112316678830E+03 energy without entropy= -0.112322476735E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 114( 2) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.1366486E-04 (-0.2615003E-04)
number of electron 54.0000075 magnetization 1.9999992
augmentation part 2.4503663 magnetization 0.0646732
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9126
0.9126
free energy = -0.112316692495E+03 energy without entropy= -0.112322490400E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 114( 3) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.2985931E-05 (-0.1235133E-05)
number of electron 54.0000075 magnetization 1.9999992
augmentation part 2.4503663 magnetization 0.0646732
free energy = -0.112316689509E+03 energy without entropy= -0.112322487414E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.0337 2 -59.0230 3 -58.9078 4 -59.6563 5 -59.6327
6 -59.7572 7 -42.8225 8 -42.3483 9 -42.3272 10 -41.9075
11 -41.9806 12 -41.8823 13 -41.8632 14 -41.8383 15 -41.9388
16 -41.9875 17 -42.0582 18 -41.9822 19 -80.4762 20 -80.4935
21 -80.5909
E-fermi : -4.3827 XC(G=0): -0.2815 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.6222 1.00000
2 -25.0431 1.00000
3 -24.9739 1.00000
4 -18.9790 1.00000
5 -17.3400 1.00000
6 -16.8197 1.00000
7 -16.5620 1.00000
8 -14.1411 1.00000
9 -13.2334 1.00000
10 -12.0084 1.00000
11 -11.7344 1.00000
12 -11.2801 1.00000
13 -11.1276 1.00000
14 -10.9053 1.00000
15 -10.8322 1.00000
16 -10.6821 1.00000
17 -10.6529 1.00000
18 -10.4650 1.00000
19 -10.3717 1.00000
20 -8.3831 1.00000
21 -7.6703 1.00000
22 -7.4182 1.00000
23 -7.2208 1.00000
24 -7.0431 1.00000
25 -6.9311 1.00000
26 -6.4391 1.00000
27 -5.4557 1.00000
28 -4.5511 1.00000
29 -1.1001 -0.00000
30 -0.5629 -0.00000
31 -0.3593 -0.00000
32 -0.3040 -0.00000
33 -0.0900 -0.00000
34 0.0187 -0.00000
35 0.0831 -0.00000
36 0.1709 -0.00000
37 0.2005 -0.00000
38 0.2296 -0.00000
39 0.2961 -0.00000
40 0.3248 -0.00000
41 0.3622 -0.00000
42 0.3909 -0.00000
43 0.4101 -0.00000
44 0.4828 -0.00000
45 0.5132 -0.00000
46 0.5195 -0.00000
47 0.5607 -0.00000
48 0.5728 -0.00000
49 0.6125 -0.00000
50 0.6274 -0.00000
51 0.6742 -0.00000
52 0.6824 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5088 1.00000
2 -24.9287 1.00000
3 -24.8668 1.00000
4 -18.5811 1.00000
5 -17.3041 1.00000
6 -16.7897 1.00000
7 -16.5347 1.00000
8 -13.6649 1.00000
9 -13.1142 1.00000
10 -11.9368 1.00000
11 -11.6627 1.00000
12 -11.0254 1.00000
13 -10.9643 1.00000
14 -10.8779 1.00000
15 -10.7953 1.00000
16 -10.6623 1.00000
17 -10.6271 1.00000
18 -10.3455 1.00000
19 -10.1443 1.00000
20 -8.0792 1.00000
21 -7.5963 1.00000
22 -7.2724 1.00000
23 -7.1381 1.00000
24 -6.8410 1.00000
25 -6.8202 1.00000
26 -6.3809 1.00000
27 -2.9408 -0.00000
28 -2.8608 -0.00000
29 -0.8156 -0.00000
30 -0.4795 -0.00000
31 -0.2474 -0.00000
32 -0.2037 -0.00000
33 -0.0448 -0.00000
34 0.1101 -0.00000
35 0.1767 -0.00000
36 0.1800 -0.00000
37 0.2797 -0.00000
38 0.2993 -0.00000
39 0.3366 -0.00000
40 0.3765 -0.00000
41 0.4232 -0.00000
42 0.4468 -0.00000
43 0.4794 -0.00000
44 0.5184 -0.00000
45 0.5366 -0.00000
46 0.5617 -0.00000
47 0.5887 -0.00000
48 0.6239 -0.00000
49 0.6410 -0.00000
50 0.6764 -0.00000
51 0.6946 -0.00000
52 0.7173 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.689 27.477 0.001 0.002 0.001 0.001 0.003 0.002
27.477 38.350 0.001 0.003 0.001 0.001 0.004 0.003
0.001 0.001 4.367 0.003 -0.000 8.147 0.005 -0.000
0.002 0.003 0.003 4.369 -0.000 0.005 8.151 -0.000
0.001 0.001 -0.000 -0.000 4.365 -0.000 -0.000 8.144
0.001 0.001 8.147 0.005 -0.000 15.209 0.009 -0.000
0.003 0.004 0.005 8.151 -0.000 0.009 15.217 -0.000
0.002 0.003 -0.000 -0.000 8.144 -0.000 -0.000 15.204
pseudopotential strength for first ion, spin component: 2
19.619 27.380 -0.012 -0.019 -0.001 -0.022 -0.036 -0.002
27.380 38.216 -0.016 -0.026 -0.002 -0.031 -0.050 -0.003
-0.012 -0.016 4.339 -0.005 -0.001 8.096 -0.009 -0.003
-0.019 -0.026 -0.005 4.333 -0.001 -0.009 8.084 -0.002
-0.001 -0.002 -0.001 -0.001 4.342 -0.003 -0.002 8.100
-0.022 -0.031 8.096 -0.009 -0.003 15.114 -0.017 -0.005
-0.036 -0.050 -0.009 8.084 -0.002 -0.017 15.093 -0.003
-0.002 -0.003 -0.003 -0.002 8.100 -0.005 -0.003 15.122
total augmentation occupancy for first ion, spin component: 1
10.224 -5.338 -1.647 -2.535 -0.066 0.598 0.910 0.017
-5.338 3.110 1.117 1.705 0.035 -0.358 -0.538 -0.005
-1.647 1.117 5.053 -1.084 -0.377 -1.611 0.441 0.163
-2.535 1.705 -1.084 3.382 -0.325 0.441 -0.942 0.123
-0.066 0.035 -0.377 -0.325 5.442 0.163 0.123 -1.763
0.598 -0.358 -1.611 0.441 0.163 0.544 -0.160 -0.063
0.910 -0.538 0.441 -0.942 0.123 -0.160 0.299 -0.045
0.017 -0.005 0.163 0.123 -1.763 -0.063 -0.045 0.597
total augmentation occupancy for first ion, spin component: 2
0.599 -0.399 -0.011 -0.033 -0.007 -0.013 -0.018 -0.001
-0.399 0.365 0.158 0.276 0.029 -0.008 -0.015 -0.002
-0.011 0.158 0.267 0.255 0.023 -0.055 -0.009 0.001
-0.033 0.276 0.255 0.534 0.037 -0.010 -0.060 0.000
-0.007 0.029 0.023 0.037 0.119 0.001 -0.000 -0.048
-0.013 -0.008 -0.055 -0.010 0.001 0.017 -0.004 -0.002
-0.018 -0.015 -0.009 -0.060 -0.000 -0.004 0.011 -0.001
-0.001 -0.002 0.001 0.000 -0.048 -0.002 -0.001 0.018
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1589.33834 1404.63415 247.77132 171.73220 -408.08214 -286.97953
Hartree 2093.61743 1948.01525 1109.93558 92.92032 -329.30255 -233.17396
E(xc) -214.36302 -214.24736 -215.08437 0.35588 -0.00501 0.09621
Local -4237.71375 -3908.59057 -1943.07945 -254.71481 734.07893 517.18106
n-local -86.66920 -90.35394 -95.80468 0.97284 -1.66920 -3.65196
augment 13.44780 14.23769 16.03167 -0.32702 0.29215 0.99110
Kinetic 838.31731 842.13146 875.93227 -10.81564 4.70977 5.39919
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0809442 -3.2291629 -3.3535196 0.1237718 0.0219559 -0.1378908
in kB -0.4113516 -0.4311410 -0.4477444 0.0165254 0.0029314 -0.0184105
external PRESSURE = -0.4300790 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.305E+02 -.589E+02 -.124E+03 0.304E+02 0.595E+02 0.125E+03 0.111E+00 -.692E+00 -.872E+00 -.336E-02 0.122E-03 -.185E-02
0.489E+02 0.115E+03 0.111E+02 -.488E+02 -.118E+03 -.973E+01 -.120E+00 0.284E+01 -.136E+01 -.270E-02 -.420E-02 -.437E-02
-.300E+02 -.789E+02 -.282E+02 0.306E+02 0.804E+02 0.284E+02 -.548E+00 -.147E+01 -.231E+00 0.277E-02 0.356E-02 0.136E-02
0.153E+03 0.115E+03 -.788E+02 -.159E+03 -.117E+03 0.807E+02 0.605E+01 0.238E+01 -.194E+01 0.253E-03 0.340E-03 -.483E-03
-.174E+03 -.107E+03 0.520E+02 0.178E+03 0.112E+03 -.539E+02 -.476E+01 -.465E+01 0.187E+01 0.352E-02 0.185E-02 -.194E-02
0.135E+03 -.157E+03 -.192E+02 -.140E+03 0.162E+03 0.209E+02 0.446E+01 -.500E+01 -.163E+01 -.232E-02 -.307E-03 -.208E-02
0.348E+02 0.244E+02 0.390E+02 -.382E+02 -.265E+02 -.433E+02 0.343E+01 0.204E+01 0.422E+01 0.235E-03 0.633E-04 0.138E-03
0.530E+01 -.521E+02 0.263E+02 -.591E+01 0.566E+02 -.292E+02 0.605E+00 -.458E+01 0.286E+01 0.185E-03 0.829E-04 0.429E-04
-.302E+02 -.934E+01 -.467E+02 0.333E+02 0.968E+01 0.513E+02 -.317E+01 -.341E+00 -.461E+01 -.192E-03 0.122E-03 -.409E-03
0.119E+02 0.749E+02 -.318E+02 -.115E+02 -.802E+02 0.338E+02 -.430E+00 0.531E+01 -.197E+01 -.709E-04 0.316E-03 0.167E-03
0.418E+02 -.171E+02 -.632E+02 -.437E+02 0.203E+02 0.673E+02 0.191E+01 -.318E+01 -.413E+01 -.229E-04 -.109E-03 -.321E-03
0.637E+02 0.220E+02 0.384E+02 -.674E+02 -.219E+02 -.426E+02 0.368E+01 -.477E-01 0.422E+01 0.210E-03 0.688E-04 -.341E-03
-.801E+02 0.162E+02 0.958E+01 0.852E+02 -.186E+02 -.988E+01 -.511E+01 0.243E+01 0.286E+00 -.127E-03 0.155E-03 0.101E-03
-.136E+02 -.387E+02 0.666E+02 0.124E+02 0.410E+02 -.715E+02 0.118E+01 -.230E+01 0.497E+01 0.754E-03 0.129E-03 -.131E-03
-.307E+02 -.604E+02 -.387E+02 0.309E+02 0.644E+02 0.425E+02 -.229E+00 -.403E+01 -.382E+01 0.610E-03 0.128E-03 -.487E-03
0.786E+02 -.133E+00 0.366E+01 -.839E+02 -.177E+01 -.396E+01 0.527E+01 0.189E+01 0.303E+00 -.893E-03 0.899E-04 -.273E-03
0.852E+01 -.455E+02 -.630E+02 -.756E+01 0.473E+02 0.682E+02 -.954E+00 -.180E+01 -.520E+01 -.516E-03 0.201E-03 0.165E-03
0.114E+02 -.696E+02 0.393E+02 -.109E+02 0.740E+02 -.428E+02 -.510E+00 -.439E+01 0.351E+01 -.396E-03 0.218E-03 -.404E-03
-.883E+02 0.189E+03 -.374E+02 0.115E+03 -.210E+03 0.301E+02 -.270E+02 0.208E+02 0.732E+01 -.764E-02 -.114E-02 -.698E-02
-.144E+03 0.127E+03 0.446E+02 0.147E+03 -.161E+03 -.512E+02 -.370E+01 0.334E+02 0.664E+01 -.808E-02 0.126E-01 -.151E-01
0.520E+02 -.399E+02 0.160E+03 -.473E+02 0.281E+02 -.190E+03 -.464E+01 0.118E+02 0.296E+02 -.213E-01 -.911E-02 -.159E-01
-----------------------------------------------------------------------------------------------
0.245E+02 -.503E+02 -.400E+02 -.355E-13 -.178E-13 -.568E-13 -.245E+02 0.503E+02 0.401E+02 -.391E-01 0.520E-02 -.491E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.37733 9.68243 10.76393 -0.005791 -0.000454 0.021095
23.59646 9.89658 9.28170 -0.008216 -0.006820 0.006437
24.16238 11.01709 9.65096 0.020800 0.038272 0.014488
4.62800 7.71311 11.47670 0.003330 0.003255 -0.009370
8.75759 10.49230 9.66799 0.016128 0.015790 -0.005672
4.39630 11.54006 10.20698 -0.008129 0.005472 0.005980
22.95447 9.52866 8.48578 -0.006583 -0.015713 -0.016003
24.04359 11.94951 9.07533 -0.002817 -0.018066 0.006339
24.78397 11.09108 10.55064 -0.000667 -0.004475 -0.005901
4.71179 6.68531 11.85823 0.004418 0.008948 -0.012748
4.25503 8.35676 12.29220 -0.005219 -0.001439 -0.007241
3.90299 7.72777 10.64655 -0.013199 0.012634 0.009905
9.75018 10.02132 9.61254 -0.010584 0.025543 -0.012950
8.52101 10.94525 8.69100 -0.016045 -0.011900 0.019968
8.79003 11.28869 10.43191 -0.013252 -0.021510 -0.012057
3.36230 11.16419 10.14997 0.008571 -0.009386 -0.000054
4.59232 11.88540 11.23592 0.002004 -0.001936 -0.001977
4.49852 12.39555 9.52225 0.006705 -0.008933 -0.002820
5.91972 8.11657 11.02382 -0.018290 0.009045 0.007246
7.81476 9.47261 9.99195 0.028436 -0.016394 0.001600
5.30669 10.51582 9.80464 0.018398 -0.001933 -0.006265
-----------------------------------------------------------------------------------
total drift: -0.023518 0.013683 -0.020119
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.3166895091 eV
energy without entropy= -112.3224874144 energy(sigma->0) = -112.31862214
d Force = 0.1367504E-03[ 0.911E-04, 0.182E-03] d Energy = 0.1329457E-03 0.380E-05
d Force =-0.2432348E+00[-0.243E+00,-0.243E+00] d Ewald =-0.2432348E+00-0.308E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000133 1 .order -0.000137 -0.000182 -0.000091
(g-gl).g = 0.779E-03 g.g = 0.662E-03 gl.gl = 0.114E-02
g(Force) = 0.662E-03 g(Stress)= 0.000E+00 ortho =-0.918E-04
gamma = 0.68243
trial = 0.30433
opt step = 0.60772 (harmonic = 0.60772) maximal distance =0.00138434
next E = -112.316739 (d E = -0.00018)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 115( 1) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.2064565E-04 (-0.1122166E-02)
number of electron 54.0000074 magnetization 1.9999992
augmentation part 2.4503674 magnetization 0.0646609
free energy = -0.112316713141E+03 energy without entropy= -0.112322511046E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 115( 2) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.1424479E-04 (-0.2612335E-04)
number of electron 54.0000074 magnetization 1.9999992
augmentation part 2.4504473 magnetization 0.0646608
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9001
0.9001
free energy = -0.112316727385E+03 energy without entropy= -0.112322525291E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 115( 3) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) : 0.4777757E-05 (-0.8254820E-06)
number of electron 54.0000074 magnetization 1.9999992
augmentation part 2.4504473 magnetization 0.0646608
free energy = -0.112316722608E+03 energy without entropy= -0.112322520513E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.0334 2 -59.0220 3 -58.9073 4 -59.6562 5 -59.6322
6 -59.7576 7 -42.8166 8 -42.3477 9 -42.3249 10 -41.9071
11 -41.9780 12 -41.8828 13 -41.8617 14 -41.8361 15 -41.9373
16 -41.9932 17 -42.0621 18 -41.9853 19 -80.4751 20 -80.4921
21 -80.5943
E-fermi : -4.3825 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 -25.6230 1.00000
2 -25.0460 1.00000
3 -24.9720 1.00000
4 -18.9821 1.00000
5 -17.3403 1.00000
6 -16.8226 1.00000
7 -16.5602 1.00000
8 -14.1362 1.00000
9 -13.2341 1.00000
10 -12.0105 1.00000
11 -11.7331 1.00000
12 -11.2804 1.00000
13 -11.1289 1.00000
14 -10.9072 1.00000
15 -10.8322 1.00000
16 -10.6827 1.00000
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spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5096 1.00000
2 -24.9316 1.00000
3 -24.8649 1.00000
4 -18.5843 1.00000
5 -17.3044 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
19.689 27.477 0.001 0.002 0.001 0.001 0.003 0.002
27.477 38.350 0.001 0.003 0.001 0.001 0.004 0.002
0.001 0.001 4.367 0.003 -0.000 8.147 0.005 -0.000
0.002 0.003 0.003 4.369 -0.000 0.005 8.151 0.000
0.001 0.001 -0.000 -0.000 4.365 -0.000 0.000 8.144
0.001 0.001 8.147 0.005 -0.000 15.209 0.009 -0.000
0.003 0.004 0.005 8.151 0.000 0.009 15.217 0.000
0.002 0.002 -0.000 0.000 8.144 -0.000 0.000 15.204
pseudopotential strength for first ion, spin component: 2
19.619 27.380 -0.012 -0.019 -0.001 -0.022 -0.036 -0.002
27.380 38.216 -0.016 -0.027 -0.002 -0.031 -0.050 -0.003
-0.012 -0.016 4.339 -0.005 -0.001 8.096 -0.009 -0.003
-0.019 -0.027 -0.005 4.333 -0.001 -0.009 8.084 -0.002
-0.001 -0.002 -0.001 -0.001 4.342 -0.003 -0.002 8.100
-0.022 -0.031 8.096 -0.009 -0.003 15.114 -0.017 -0.005
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total augmentation occupancy for first ion, spin component: 1
10.226 -5.340 -1.642 -2.537 -0.072 0.596 0.911 0.019
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-1.642 1.114 5.054 -1.086 -0.381 -1.611 0.442 0.165
-2.537 1.706 -1.086 3.383 -0.320 0.442 -0.943 0.121
-0.072 0.038 -0.381 -0.320 5.443 0.165 0.121 -1.764
0.596 -0.356 -1.611 0.442 0.165 0.544 -0.161 -0.064
0.911 -0.538 0.442 -0.943 0.121 -0.161 0.299 -0.044
0.019 -0.006 0.165 0.121 -1.764 -0.064 -0.044 0.597
total augmentation occupancy for first ion, spin component: 2
0.599 -0.399 -0.011 -0.033 -0.007 -0.014 -0.018 -0.000
-0.399 0.365 0.158 0.276 0.030 -0.008 -0.015 -0.002
-0.011 0.158 0.267 0.255 0.023 -0.055 -0.009 0.001
-0.033 0.276 0.255 0.534 0.037 -0.010 -0.060 0.000
-0.007 0.030 0.023 0.037 0.119 0.001 -0.000 -0.048
-0.014 -0.008 -0.055 -0.010 0.001 0.017 -0.004 -0.002
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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 1589.56078 1404.81417 247.61112 171.57365 -408.19319 -286.89309
Hartree 2093.77386 1948.11787 1109.90399 92.85335 -329.35874 -233.18014
E(xc) -214.36499 -214.24949 -215.08688 0.35625 -0.00508 0.09609
Local -4238.08007 -3908.84622 -1942.92317 -254.48157 734.23553 517.11130
n-local -86.66651 -90.35462 -95.80304 0.96091 -1.67144 -3.64147
augment 13.44618 14.23651 16.03221 -0.32601 0.29326 0.99044
Kinetic 838.30850 842.15341 875.96094 -10.80201 4.72160 5.38018
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0780940 -3.1842244 -3.3606838 0.1345575 0.0219359 -0.1366956
in kB -0.4109710 -0.4251410 -0.4487010 0.0179654 0.0029288 -0.0182509
external PRESSURE = -0.4282710 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.306E+02 -.588E+02 -.124E+03 0.304E+02 0.595E+02 0.125E+03 0.129E+00 -.710E+00 -.860E+00 -.368E-02 0.687E-03 -.170E-02
0.490E+02 0.115E+03 0.112E+02 -.489E+02 -.118E+03 -.983E+01 -.130E+00 0.283E+01 -.137E+01 -.253E-02 -.394E-02 -.445E-02
-.301E+02 -.790E+02 -.283E+02 0.307E+02 0.805E+02 0.285E+02 -.546E+00 -.146E+01 -.225E+00 0.297E-02 0.364E-02 0.141E-02
0.153E+03 0.115E+03 -.787E+02 -.159E+03 -.117E+03 0.807E+02 0.605E+01 0.238E+01 -.193E+01 -.110E-03 0.656E-03 -.447E-03
-.174E+03 -.107E+03 0.521E+02 0.178E+03 0.112E+03 -.539E+02 -.476E+01 -.465E+01 0.187E+01 0.270E-02 0.159E-02 -.173E-02
0.135E+03 -.157E+03 -.192E+02 -.140E+03 0.162E+03 0.208E+02 0.448E+01 -.500E+01 -.163E+01 -.312E-02 0.655E-03 -.183E-02
0.348E+02 0.245E+02 0.390E+02 -.382E+02 -.265E+02 -.432E+02 0.342E+01 0.204E+01 0.421E+01 0.341E-03 0.144E-03 0.221E-03
0.531E+01 -.521E+02 0.263E+02 -.591E+01 0.566E+02 -.292E+02 0.606E+00 -.458E+01 0.286E+01 0.209E-03 0.772E-04 0.406E-04
-.302E+02 -.934E+01 -.467E+02 0.333E+02 0.968E+01 0.513E+02 -.317E+01 -.341E+00 -.460E+01 -.189E-03 0.107E-03 -.445E-03
0.119E+02 0.749E+02 -.318E+02 -.115E+02 -.802E+02 0.337E+02 -.430E+00 0.530E+01 -.197E+01 -.124E-03 0.346E-03 0.156E-03
0.418E+02 -.171E+02 -.632E+02 -.437E+02 0.203E+02 0.673E+02 0.191E+01 -.318E+01 -.412E+01 -.561E-04 -.599E-05 -.368E-03
0.637E+02 0.219E+02 0.384E+02 -.674E+02 -.219E+02 -.426E+02 0.369E+01 -.501E-01 0.422E+01 0.159E-03 0.178E-03 -.359E-03
-.801E+02 0.161E+02 0.962E+01 0.852E+02 -.185E+02 -.992E+01 -.511E+01 0.242E+01 0.289E+00 -.364E-03 0.262E-03 0.115E-03
-.135E+02 -.387E+02 0.666E+02 0.123E+02 0.410E+02 -.715E+02 0.118E+01 -.230E+01 0.497E+01 0.676E-03 0.116E-03 0.481E-04
-.307E+02 -.604E+02 -.387E+02 0.309E+02 0.644E+02 0.425E+02 -.229E+00 -.403E+01 -.382E+01 0.507E-03 0.104E-03 -.577E-03
0.787E+02 -.108E+00 0.367E+01 -.840E+02 -.180E+01 -.397E+01 0.528E+01 0.189E+01 0.304E+00 -.101E-02 0.246E-03 -.258E-03
0.853E+01 -.455E+02 -.630E+02 -.757E+01 0.473E+02 0.683E+02 -.956E+00 -.180E+01 -.521E+01 -.655E-03 0.371E-03 0.172E-03
0.114E+02 -.696E+02 0.394E+02 -.109E+02 0.740E+02 -.429E+02 -.511E+00 -.439E+01 0.351E+01 -.568E-03 0.353E-03 -.324E-03
-.882E+02 0.189E+03 -.375E+02 0.115E+03 -.210E+03 0.302E+02 -.270E+02 0.208E+02 0.730E+01 -.815E-02 -.117E-02 -.698E-02
-.144E+03 0.128E+03 0.445E+02 0.148E+03 -.161E+03 -.511E+02 -.371E+01 0.334E+02 0.660E+01 -.778E-02 0.146E-01 -.157E-01
0.519E+02 -.400E+02 0.160E+03 -.472E+02 0.283E+02 -.190E+03 -.465E+01 0.117E+02 0.296E+02 -.231E-01 -.752E-02 -.154E-01
-----------------------------------------------------------------------------------------------
0.245E+02 -.503E+02 -.400E+02 -.568E-13 0.107E-13 0.000E+00 -.245E+02 0.503E+02 0.400E+02 -.439E-01 0.115E-01 -.483E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.37722 9.68285 10.76403 0.007066 -0.016288 0.028731
23.59649 9.89719 9.28191 -0.039668 -0.055876 -0.022305
24.16238 11.01695 9.65102 0.041920 0.075490 0.031582
4.62787 7.71309 11.47644 0.003769 0.009819 -0.000129
8.75728 10.49215 9.66800 0.019949 0.020877 -0.009019
4.39639 11.53992 10.20699 0.002608 0.006024 0.002724
22.95443 9.52830 8.48550 0.008070 -0.004989 0.003029
24.04339 11.94928 9.07523 -0.000742 -0.016478 0.008167
24.78427 11.09104 10.55094 -0.007265 -0.004289 -0.015122
4.71164 6.68523 11.85793 0.003850 0.010327 -0.014042
4.25488 8.35680 12.29218 -0.003237 -0.005956 -0.010896
3.90252 7.72820 10.64661 -0.010891 0.011820 0.007288
9.75034 10.02185 9.61203 -0.015431 0.025540 -0.011799
8.52032 10.94527 8.69094 -0.016338 -0.015071 0.025256
8.78973 11.28867 10.43194 -0.013204 -0.023453 -0.013993
3.36299 11.16383 10.14989 -0.004801 -0.014594 -0.000876
4.59244 11.88524 11.23553 0.002171 0.002500 0.008996
4.49865 12.39513 9.52233 0.005971 -0.001981 -0.007775
5.91980 8.11673 11.02402 -0.023149 0.011622 0.005581
7.81501 9.47210 9.99250 0.026527 -0.013912 0.001689
5.30737 10.51623 9.80500 0.012826 -0.001133 -0.017086
-----------------------------------------------------------------------------------
total drift: -0.022763 0.010638 -0.020123
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.3167226077 eV
energy without entropy= -112.3225205130 energy(sigma->0) = -112.31865524
d Force = 0.4246930E-04[-0.585E-05, 0.908E-04] d Energy = 0.3309861E-04 0.937E-05
d Force =-0.2422666E+00[-0.242E+00,-0.242E+00] d Ewald =-0.2422665E+00-0.305E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 116( 1) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.9860322E-04 (-0.4949726E-03)
number of electron 54.0000072 magnetization 1.9999992
augmentation part 2.4504183 magnetization 0.0646566
free energy = -0.112316825989E+03 energy without entropy= -0.112322623894E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 116( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1643575E-04 (-0.1129398E-04)
number of electron 54.0000072 magnetization 1.9999992
augmentation part 2.4503879 magnetization 0.0646648
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9331
0.9331
free energy = -0.112316842424E+03 energy without entropy= -0.112322640330E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 116( 3) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.4373534E-05 (-0.5050822E-06)
number of electron 54.0000072 magnetization 1.9999992
augmentation part 2.4503879 magnetization 0.0646648
free energy = -0.112316846798E+03 energy without entropy= -0.112322644703E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.0332 2 -59.0228 3 -58.9073 4 -59.6563 5 -59.6316
6 -59.7577 7 -42.8178 8 -42.3502 9 -42.3270 10 -41.9071
11 -41.9773 12 -41.8826 13 -41.8627 14 -41.8365 15 -41.9382
16 -41.9962 17 -42.0647 18 -41.9876 19 -80.4751 20 -80.4902
21 -80.5955
E-fermi : -4.3827 XC(G=0): -0.2806 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.6229 1.00000
2 -25.0465 1.00000
3 -24.9709 1.00000
4 -18.9796 1.00000
5 -17.3405 1.00000
6 -16.8241 1.00000
7 -16.5599 1.00000
8 -14.1378 1.00000
9 -13.2343 1.00000
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16 -10.6832 1.00000
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19 -10.3696 1.00000
20 -8.3834 1.00000
21 -7.6717 1.00000
22 -7.4202 1.00000
23 -7.2196 1.00000
24 -7.0438 1.00000
25 -6.9311 1.00000
26 -6.4401 1.00000
27 -5.4522 1.00000
28 -4.5511 1.00000
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49 0.6161 -0.00000
50 0.6239 -0.00000
51 0.6756 -0.00000
52 0.6780 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5094 1.00000
2 -24.9321 1.00000
3 -24.8640 1.00000
4 -18.5818 1.00000
5 -17.3046 1.00000
6 -16.7942 1.00000
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13 -10.9637 1.00000
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50 0.6835 -0.00000
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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
19.689 27.477 0.001 0.002 0.001 0.001 0.003 0.002
27.477 38.350 0.001 0.003 0.001 0.001 0.004 0.002
0.001 0.001 4.367 0.003 -0.000 8.147 0.005 -0.000
0.002 0.003 0.003 4.369 0.000 0.005 8.151 0.000
0.001 0.001 -0.000 0.000 4.365 -0.000 0.000 8.144
0.001 0.001 8.147 0.005 -0.000 15.209 0.009 -0.000
0.003 0.004 0.005 8.151 0.000 0.009 15.217 0.000
0.002 0.002 -0.000 0.000 8.144 -0.000 0.000 15.204
pseudopotential strength for first ion, spin component: 2
19.619 27.380 -0.012 -0.019 -0.001 -0.022 -0.036 -0.002
27.380 38.216 -0.016 -0.026 -0.002 -0.031 -0.050 -0.003
-0.012 -0.016 4.339 -0.005 -0.001 8.096 -0.009 -0.003
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-0.022 -0.031 8.096 -0.009 -0.003 15.114 -0.017 -0.005
-0.036 -0.050 -0.009 8.084 -0.002 -0.017 15.093 -0.003
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total augmentation occupancy for first ion, spin component: 1
10.226 -5.340 -1.640 -2.537 -0.077 0.595 0.911 0.021
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-1.640 1.113 5.055 -1.087 -0.382 -1.612 0.442 0.165
-2.537 1.706 -1.087 3.383 -0.318 0.442 -0.943 0.120
-0.077 0.041 -0.382 -0.318 5.441 0.165 0.120 -1.763
0.595 -0.356 -1.612 0.442 0.165 0.544 -0.161 -0.064
0.911 -0.538 0.442 -0.943 0.120 -0.161 0.299 -0.044
0.021 -0.007 0.165 0.120 -1.763 -0.064 -0.044 0.597
total augmentation occupancy for first ion, spin component: 2
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-0.000 -0.002 0.001 0.000 -0.048 -0.002 -0.001 0.018
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1589.61686 1404.78811 247.61785 171.48365 -408.31014 -286.84119
Hartree 2093.82487 1948.12482 1109.87623 92.84573 -329.39572 -233.18840
E(xc) -214.36479 -214.24992 -215.08696 0.35624 -0.00523 0.09588
Local -4238.18320 -3908.84132 -1942.89478 -254.40290 734.36754 517.07473
n-local -86.66992 -90.35482 -95.80561 0.95816 -1.67140 -3.63793
augment 13.44611 14.23641 16.03232 -0.32553 0.29390 0.99018
Kinetic 838.29966 842.16299 875.96332 -10.79524 4.72790 5.37437
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0862558 -3.1895871 -3.3534905 0.1201268 0.0068365 -0.1323642
in kB -0.4120608 -0.4258570 -0.4477405 0.0160387 0.0009128 -0.0176726
external PRESSURE = -0.4285528 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.306E+02 -.588E+02 -.124E+03 0.305E+02 0.595E+02 0.125E+03 0.144E+00 -.715E+00 -.858E+00 -.287E-02 0.670E-03 -.605E-03
0.490E+02 0.115E+03 0.112E+02 -.489E+02 -.118E+03 -.981E+01 -.126E+00 0.283E+01 -.137E+01 0.230E-02 0.318E-02 0.327E-03
-.301E+02 -.789E+02 -.283E+02 0.307E+02 0.804E+02 0.285E+02 -.558E+00 -.147E+01 -.231E+00 -.697E-03 -.297E-02 -.905E-03
0.153E+03 0.115E+03 -.787E+02 -.159E+03 -.117E+03 0.806E+02 0.604E+01 0.239E+01 -.193E+01 0.655E-04 0.273E-03 -.625E-03
-.173E+03 -.107E+03 0.521E+02 0.178E+03 0.112E+03 -.540E+02 -.475E+01 -.465E+01 0.187E+01 0.911E-03 0.779E-03 -.622E-03
0.135E+03 -.157E+03 -.192E+02 -.140E+03 0.162E+03 0.208E+02 0.448E+01 -.500E+01 -.163E+01 -.251E-02 0.566E-03 -.660E-03
0.347E+02 0.245E+02 0.390E+02 -.382E+02 -.265E+02 -.432E+02 0.342E+01 0.204E+01 0.421E+01 0.989E-04 0.119E-03 -.861E-04
0.532E+01 -.521E+02 0.263E+02 -.593E+01 0.566E+02 -.292E+02 0.609E+00 -.458E+01 0.287E+01 0.968E-05 -.975E-04 -.136E-03
-.302E+02 -.932E+01 -.467E+02 0.333E+02 0.966E+01 0.513E+02 -.317E+01 -.339E+00 -.461E+01 -.156E-03 -.218E-03 -.240E-03
0.119E+02 0.749E+02 -.318E+02 -.115E+02 -.802E+02 0.337E+02 -.430E+00 0.531E+01 -.197E+01 -.483E-04 0.823E-04 0.118E-03
0.418E+02 -.171E+02 -.632E+02 -.437E+02 0.203E+02 0.673E+02 0.191E+01 -.317E+01 -.412E+01 -.640E-04 0.196E-03 -.902E-04
0.637E+02 0.219E+02 0.383E+02 -.674E+02 -.219E+02 -.426E+02 0.369E+01 -.515E-01 0.422E+01 0.621E-04 0.996E-04 -.349E-03
-.801E+02 0.161E+02 0.964E+01 0.852E+02 -.185E+02 -.994E+01 -.511E+01 0.242E+01 0.291E+00 0.279E-03 -.120E-03 0.771E-04
-.135E+02 -.387E+02 0.666E+02 0.123E+02 0.410E+02 -.715E+02 0.119E+01 -.230E+01 0.497E+01 0.256E-03 0.398E-03 -.552E-03
-.307E+02 -.604E+02 -.387E+02 0.309E+02 0.644E+02 0.425E+02 -.228E+00 -.403E+01 -.382E+01 0.216E-03 0.554E-03 0.137E-03
0.787E+02 -.907E-01 0.367E+01 -.840E+02 -.182E+01 -.398E+01 0.528E+01 0.190E+01 0.304E+00 -.391E-03 0.353E-03 -.112E-03
0.853E+01 -.455E+02 -.630E+02 -.757E+01 0.473E+02 0.683E+02 -.957E+00 -.180E+01 -.521E+01 -.513E-03 0.140E-03 -.139E-03
0.114E+02 -.697E+02 0.394E+02 -.109E+02 0.741E+02 -.429E+02 -.512E+00 -.439E+01 0.351E+01 -.511E-03 0.952E-04 0.401E-05
-.882E+02 0.189E+03 -.375E+02 0.115E+03 -.210E+03 0.302E+02 -.271E+02 0.208E+02 0.729E+01 -.145E-02 -.236E-02 -.414E-02
-.144E+03 0.128E+03 0.444E+02 0.148E+03 -.161E+03 -.510E+02 -.372E+01 0.334E+02 0.658E+01 -.985E-02 0.966E-02 -.688E-02
0.518E+02 -.401E+02 0.160E+03 -.472E+02 0.284E+02 -.190E+03 -.467E+01 0.117E+02 0.296E+02 -.142E-01 -.307E-02 -.430E-02
-----------------------------------------------------------------------------------------------
0.245E+02 -.503E+02 -.400E+02 -.924E-13 -.355E-13 -.568E-13 -.245E+02 0.503E+02 0.400E+02 -.291E-01 0.833E-02 -.198E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.37719 9.68301 10.76424 0.017208 -0.021665 0.028003
23.59630 9.89725 9.28192 -0.029217 -0.038243 -0.015892
24.16261 11.01727 9.65123 0.026047 0.047101 0.022335
4.62783 7.71313 11.47629 0.001334 0.011779 0.003994
8.75722 10.49218 9.66797 0.015869 0.016952 -0.008180
4.39646 11.53988 10.20700 0.008382 0.003779 0.000156
22.95444 9.52806 8.48536 0.009548 -0.002452 0.005268
24.04327 11.94906 9.07522 0.000291 -0.008086 0.005561
24.78441 11.09099 10.55104 -0.004932 -0.002837 -0.011824
4.71158 6.68524 11.85769 0.003433 0.010305 -0.014317
4.25478 8.35680 12.29211 -0.002521 -0.007630 -0.011136
3.90220 7.72851 10.64669 -0.008986 0.011081 0.006055
9.75035 10.02229 9.61167 -0.013728 0.024001 -0.011477
8.51984 10.94519 8.69105 -0.016944 -0.014530 0.023783
8.78948 11.28854 10.43188 -0.012191 -0.020754 -0.012088
3.36336 11.16355 10.14984 -0.010972 -0.016824 -0.001158
4.59252 11.88517 11.23535 0.002353 0.004778 0.014892
4.49876 12.39487 9.52233 0.005287 0.002259 -0.010384
5.91972 8.11688 11.02416 -0.023369 0.011821 0.004025
7.81530 9.47174 9.99283 0.023098 -0.010477 0.002758
5.30784 10.51647 9.80511 0.010012 -0.000356 -0.020374
-----------------------------------------------------------------------------------
total drift: -0.023681 0.013312 -0.021066
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.3168467979 eV
energy without entropy= -112.3226447033 energy(sigma->0) = -112.31877943
d Force = 0.1061172E-03[ 0.916E-04, 0.121E-03] d Energy = 0.1241903E-03-0.181E-04
d Force =-0.3674648E-01[-0.367E-01,-0.368E-01] d Ewald =-0.3674648E-01 0.266E-08
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000124 1 .order -0.000106 -0.000121 -0.000092
(g-gl).g = 0.103E-02 g.g = 0.111E-02 gl.gl = 0.662E-03
g(Force) = 0.111E-02 g(Stress)= 0.000E+00 ortho =-0.193E-04
gamma = 1.55602
trial = 0.11194
opt step = 0.44775 (harmonic = 0.46428) maximal distance =0.00184996
next E = -112.316973 (d E = -0.00025)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 117( 1) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.7321343E-04 (-0.4503450E-02)
number of electron 54.0000069 magnetization 1.9999992
augmentation part 2.4502914 magnetization 0.0646932
free energy = -0.112316915638E+03 energy without entropy= -0.112322713543E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 117( 2) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.6990972E-04 (-0.1053981E-03)
number of electron 54.0000069 magnetization 1.9999992
augmentation part 2.4502243 magnetization 0.0647207
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8982
0.8982
free energy = -0.112316985548E+03 energy without entropy= -0.112322783453E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 117( 3) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) : 0.1033783E-04 (-0.4133955E-05)
number of electron 54.0000069 magnetization 1.9999992
augmentation part 2.4503063 magnetization 0.0647215
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2010
0.8651 1.5369
free energy = -0.112316975210E+03 energy without entropy= -0.112322773115E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 117( 4) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1874344E-05 (-0.1066021E-05)
number of electron 54.0000069 magnetization 1.9999992
augmentation part 2.4503063 magnetization 0.0647215
free energy = -0.112316977084E+03 energy without entropy= -0.112322774989E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.0330 2 -59.0256 3 -58.9093 4 -59.6563 5 -59.6281
6 -59.7574 7 -42.8179 8 -42.3568 9 -42.3321 10 -41.9069
11 -41.9745 12 -41.8822 13 -41.8644 14 -41.8372 15 -41.9402
16 -42.0041 17 -42.0714 18 -41.9931 19 -80.4765 20 -80.4844
21 -80.5975
E-fermi : -4.3835 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 -25.6222 1.00000
2 -25.0473 1.00000
3 -24.9680 1.00000
4 -18.9739 1.00000
5 -17.3409 1.00000
6 -16.8279 1.00000
7 -16.5587 1.00000
8 -14.1408 1.00000
9 -13.2345 1.00000
10 -12.0124 1.00000
11 -11.7309 1.00000
12 -11.2781 1.00000
13 -11.1307 1.00000
14 -10.9108 1.00000
15 -10.8326 1.00000
16 -10.6843 1.00000
17 -10.6528 1.00000
18 -10.4708 1.00000
19 -10.3679 1.00000
20 -8.3839 1.00000
21 -7.6729 1.00000
22 -7.4216 1.00000
23 -7.2181 1.00000
24 -7.0389 1.00000
25 -6.9304 1.00000
26 -6.4405 1.00000
27 -5.4533 1.00000
28 -4.5519 1.00000
29 -1.1068 -0.00000
30 -0.5695 -0.00000
31 -0.3618 -0.00000
32 -0.3079 -0.00000
33 -0.0941 -0.00000
34 0.0172 -0.00000
35 0.0879 -0.00000
36 0.1633 -0.00000
37 0.2010 -0.00000
38 0.2310 -0.00000
39 0.2839 -0.00000
40 0.3208 -0.00000
41 0.3566 -0.00000
42 0.3917 -0.00000
43 0.4004 -0.00000
44 0.4818 -0.00000
45 0.5062 -0.00000
46 0.5182 -0.00000
47 0.5579 -0.00000
48 0.5714 -0.00000
49 0.6072 -0.00000
50 0.6218 -0.00000
51 0.6685 -0.00000
52 0.6731 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5086 1.00000
2 -24.9328 1.00000
3 -24.8613 1.00000
4 -18.5763 1.00000
5 -17.3050 1.00000
6 -16.7980 1.00000
7 -16.5314 1.00000
8 -13.6632 1.00000
9 -13.1151 1.00000
10 -11.9409 1.00000
11 -11.6594 1.00000
12 -11.0289 1.00000
13 -10.9617 1.00000
14 -10.8833 1.00000
15 -10.7950 1.00000
16 -10.6642 1.00000
17 -10.6276 1.00000
18 -10.3416 1.00000
19 -10.1532 1.00000
20 -8.0801 1.00000
21 -7.5990 1.00000
22 -7.2764 1.00000
23 -7.1343 1.00000
24 -6.8369 1.00000
25 -6.8198 1.00000
26 -6.3819 1.00000
27 -2.9364 -0.00000
28 -2.8620 -0.00000
29 -0.8222 -0.00000
30 -0.4798 -0.00000
31 -0.2505 -0.00000
32 -0.1875 -0.00000
33 -0.0469 -0.00000
34 0.1095 -0.00000
35 0.1770 -0.00000
36 0.1877 -0.00000
37 0.2787 -0.00000
38 0.2973 -0.00000
39 0.3474 -0.00000
40 0.3758 -0.00000
41 0.4309 -0.00000
42 0.4501 -0.00000
43 0.4653 -0.00000
44 0.5176 -0.00000
45 0.5352 -0.00000
46 0.5622 -0.00000
47 0.6012 -0.00000
48 0.6155 -0.00000
49 0.6491 -0.00000
50 0.6832 -0.00000
51 0.6972 -0.00000
52 0.7213 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.689 27.477 0.001 0.002 0.001 0.001 0.003 0.002
27.477 38.350 0.001 0.003 0.001 0.001 0.004 0.002
0.001 0.001 4.367 0.003 -0.000 8.147 0.005 -0.000
0.002 0.003 0.003 4.369 0.000 0.005 8.151 0.000
0.001 0.001 -0.000 0.000 4.365 -0.000 0.000 8.144
0.001 0.001 8.147 0.005 -0.000 15.209 0.009 -0.000
0.003 0.004 0.005 8.151 0.000 0.009 15.217 0.000
0.002 0.002 -0.000 0.000 8.144 -0.000 0.000 15.204
pseudopotential strength for first ion, spin component: 2
19.619 27.380 -0.012 -0.019 -0.001 -0.022 -0.036 -0.003
27.380 38.216 -0.016 -0.026 -0.002 -0.031 -0.050 -0.004
-0.012 -0.016 4.339 -0.005 -0.001 8.096 -0.009 -0.003
-0.019 -0.026 -0.005 4.333 -0.001 -0.009 8.084 -0.002
-0.001 -0.002 -0.001 -0.001 4.342 -0.003 -0.002 8.100
-0.022 -0.031 8.096 -0.009 -0.003 15.114 -0.017 -0.005
-0.036 -0.050 -0.009 8.084 -0.002 -0.017 15.093 -0.003
-0.003 -0.004 -0.003 -0.002 8.100 -0.005 -0.003 15.122
total augmentation occupancy for first ion, spin component: 1
10.222 -5.338 -1.637 -2.537 -0.089 0.594 0.911 0.026
-5.338 3.109 1.110 1.706 0.048 -0.355 -0.538 -0.010
-1.637 1.110 5.058 -1.089 -0.385 -1.613 0.443 0.167
-2.537 1.706 -1.089 3.383 -0.310 0.443 -0.943 0.118
-0.089 0.048 -0.385 -0.310 5.434 0.166 0.118 -1.760
0.594 -0.355 -1.613 0.443 0.166 0.545 -0.161 -0.065
0.911 -0.538 0.443 -0.943 0.118 -0.161 0.299 -0.043
0.026 -0.010 0.167 0.118 -1.760 -0.065 -0.043 0.596
total augmentation occupancy for first ion, spin component: 2
0.599 -0.399 -0.011 -0.033 -0.008 -0.014 -0.018 -0.000
-0.399 0.365 0.158 0.276 0.030 -0.008 -0.015 -0.002
-0.011 0.158 0.267 0.255 0.023 -0.055 -0.009 0.001
-0.033 0.276 0.255 0.534 0.038 -0.010 -0.060 0.000
-0.008 0.030 0.023 0.038 0.119 0.001 -0.001 -0.048
-0.014 -0.008 -0.055 -0.010 0.001 0.017 -0.004 -0.002
-0.018 -0.015 -0.009 -0.060 -0.001 -0.004 0.011 -0.001
-0.000 -0.002 0.001 0.000 -0.048 -0.002 -0.001 0.018
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1589.78429 1404.70956 247.63824 171.21357 -408.66099 -286.68492
Hartree 2093.98199 1948.16059 1109.79988 92.81942 -329.50538 -233.21235
E(xc) -214.36558 -214.25288 -215.08864 0.35602 -0.00572 0.09525
Local -4238.49043 -3908.84651 -1942.80440 -254.16725 734.75919 516.96247
n-local -86.68199 -90.35403 -95.81624 0.95075 -1.67150 -3.62525
augment 13.44579 14.23600 16.03250 -0.32407 0.29585 0.98928
Kinetic 838.28078 842.19376 875.97868 -10.77649 4.74588 5.35718
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1009893 -3.2093640 -3.3158307 0.0719491 -0.0426674 -0.1183276
in kB -0.4140279 -0.4284975 -0.4427124 0.0096063 -0.0056967 -0.0157985
external PRESSURE = -0.4284126 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.307E+02 -.588E+02 -.124E+03 0.306E+02 0.595E+02 0.125E+03 0.188E+00 -.728E+00 -.854E+00 -.399E-02 0.257E-02 -.883E-03
0.491E+02 0.115E+03 0.111E+02 -.489E+02 -.118E+03 -.974E+01 -.114E+00 0.284E+01 -.137E+01 0.441E-03 -.449E-03 -.761E-03
-.301E+02 -.787E+02 -.283E+02 0.307E+02 0.802E+02 0.285E+02 -.591E+00 -.151E+01 -.250E+00 0.134E-03 -.109E-02 -.478E-03
0.153E+03 0.115E+03 -.786E+02 -.159E+03 -.117E+03 0.805E+02 0.604E+01 0.239E+01 -.192E+01 -.200E-02 0.668E-03 -.402E-04
-.173E+03 -.107E+03 0.522E+02 0.178E+03 0.112E+03 -.541E+02 -.475E+01 -.465E+01 0.187E+01 0.553E-03 0.124E-02 -.458E-03
0.135E+03 -.157E+03 -.191E+02 -.140E+03 0.162E+03 0.207E+02 0.449E+01 -.500E+01 -.163E+01 -.171E-02 0.256E-03 -.740E-03
0.347E+02 0.245E+02 0.390E+02 -.381E+02 -.265E+02 -.432E+02 0.341E+01 0.205E+01 0.421E+01 -.260E-04 -.156E-03 -.159E-03
0.537E+01 -.521E+02 0.264E+02 -.599E+01 0.567E+02 -.293E+02 0.618E+00 -.459E+01 0.288E+01 0.900E-05 0.464E-03 -.396E-03
-.302E+02 -.928E+01 -.467E+02 0.334E+02 0.961E+01 0.513E+02 -.318E+01 -.333E+00 -.461E+01 0.252E-03 -.415E-04 0.260E-03
0.119E+02 0.749E+02 -.318E+02 -.115E+02 -.802E+02 0.337E+02 -.430E+00 0.531E+01 -.197E+01 -.264E-03 0.163E-04 0.217E-03
0.418E+02 -.171E+02 -.632E+02 -.438E+02 0.203E+02 0.673E+02 0.191E+01 -.317E+01 -.412E+01 -.266E-03 0.355E-03 -.101E-03
0.637E+02 0.219E+02 0.383E+02 -.674E+02 -.218E+02 -.425E+02 0.369E+01 -.558E-01 0.421E+01 -.214E-03 0.237E-03 -.302E-03
-.801E+02 0.160E+02 0.971E+01 0.852E+02 -.184E+02 -.100E+02 -.512E+01 0.242E+01 0.297E+00 0.110E-03 0.219E-04 0.828E-04
-.135E+02 -.387E+02 0.666E+02 0.122E+02 0.410E+02 -.716E+02 0.119E+01 -.230E+01 0.497E+01 0.233E-03 0.443E-03 -.371E-03
-.307E+02 -.604E+02 -.387E+02 0.309E+02 0.644E+02 0.425E+02 -.225E+00 -.403E+01 -.383E+01 0.109E-03 0.552E-03 0.448E-04
0.787E+02 -.380E-01 0.370E+01 -.840E+02 -.189E+01 -.400E+01 0.529E+01 0.190E+01 0.306E+00 0.119E-03 0.562E-03 -.719E-04
0.854E+01 -.456E+02 -.631E+02 -.758E+01 0.474E+02 0.683E+02 -.960E+00 -.180E+01 -.522E+01 -.560E-03 -.290E-04 -.656E-03
0.114E+02 -.697E+02 0.394E+02 -.109E+02 0.741E+02 -.429E+02 -.514E+00 -.440E+01 0.352E+01 -.504E-03 -.355E-03 0.363E-03
-.882E+02 0.189E+03 -.376E+02 0.115E+03 -.210E+03 0.303E+02 -.271E+02 0.208E+02 0.727E+01 -.295E-02 0.235E-03 -.289E-02
-.144E+03 0.128E+03 0.442E+02 0.148E+03 -.161E+03 -.507E+02 -.375E+01 0.334E+02 0.653E+01 -.738E-02 0.973E-02 -.558E-02
0.516E+02 -.403E+02 0.160E+03 -.469E+02 0.286E+02 -.190E+03 -.471E+01 0.116E+02 0.296E+02 -.126E-01 0.146E-02 -.220E-02
-----------------------------------------------------------------------------------------------
0.246E+02 -.502E+02 -.399E+02 0.711E-14 -.320E-13 0.853E-13 -.246E+02 0.502E+02 0.399E+02 -.305E-01 0.167E-01 -.151E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.37710 9.68347 10.76488 0.046664 -0.035878 0.023833
23.59572 9.89740 9.28192 0.007312 0.021542 0.007640
24.16331 11.01823 9.65186 -0.023076 -0.048885 -0.008691
4.62768 7.71326 11.47584 -0.007203 0.017474 0.015628
8.75702 10.49226 9.66785 0.001733 0.005365 -0.005998
4.39666 11.53974 10.20706 0.025822 -0.003509 -0.007581
22.95450 9.52735 8.48493 0.012870 0.005399 0.010877
24.04291 11.94840 9.07518 0.003111 0.017307 -0.002545
24.78481 11.09086 10.55132 0.002356 0.001578 -0.001272
4.71139 6.68527 11.85695 0.002263 0.009819 -0.014837
4.25447 8.35678 12.29191 -0.000898 -0.011344 -0.010882
3.90122 7.72943 10.64693 -0.003476 0.009343 0.001890
9.75037 10.02362 9.61059 -0.006607 0.018697 -0.010427
8.51838 10.94497 8.69136 -0.019428 -0.011646 0.017746
8.78874 11.28814 10.43172 -0.009542 -0.010934 -0.004940
3.36447 11.16270 10.14968 -0.027769 -0.022444 -0.001816
4.59276 11.88493 11.23482 0.002724 0.011605 0.031250
4.49907 12.39411 9.52234 0.003241 0.014529 -0.017442
5.91948 8.11734 11.02460 -0.021729 0.011702 -0.001401
7.81615 9.47064 9.99381 0.010944 -0.000916 0.007856
5.30922 10.51717 9.80544 0.000689 0.001197 -0.028886
-----------------------------------------------------------------------------------
total drift: -0.026239 0.009937 -0.024537
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.3169770840 eV
energy without entropy= -112.3227749894 energy(sigma->0) = -112.31890972
d Force = 0.1363455E-03[-0.202E-05, 0.275E-03] d Energy = 0.1302861E-03 0.606E-05
d Force =-0.1092777E+00[-0.109E+00,-0.110E+00] d Ewald =-0.1092778E+00 0.726E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 118( 1) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.1261397E-03 (-0.8002729E-03)
number of electron 54.0000067 magnetization 1.9999992
augmentation part 2.4503085 magnetization 0.0647367
free energy = -0.112317101349E+03 energy without entropy= -0.112322899255E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 118( 2) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.1790096E-04 (-0.1850569E-04)
number of electron 54.0000067 magnetization 1.9999992
augmentation part 2.4503155 magnetization 0.0647487
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9012
0.9012
free energy = -0.112317119250E+03 energy without entropy= -0.112322917156E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 118( 3) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.4590719E-05 (-0.6861677E-06)
number of electron 54.0000067 magnetization 1.9999992
augmentation part 2.4503155 magnetization 0.0647487
free energy = -0.112317123841E+03 energy without entropy= -0.112322921746E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.0333 2 -59.0254 3 -58.9088 4 -59.6564 5 -59.6275
6 -59.7576 7 -42.8175 8 -42.3556 9 -42.3324 10 -41.9068
11 -41.9771 12 -41.8816 13 -41.8660 14 -41.8396 15 -41.9420
16 -42.0015 17 -42.0707 18 -41.9933 19 -80.4765 20 -80.4850
21 -80.5968
E-fermi : -4.3844 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 -25.6221 1.00000
2 -25.0470 1.00000
3 -24.9686 1.00000
4 -18.9745 1.00000
5 -17.3410 1.00000
6 -16.8271 1.00000
7 -16.5599 1.00000
8 -14.1398 1.00000
9 -13.2348 1.00000
10 -12.0121 1.00000
11 -11.7317 1.00000
12 -11.2774 1.00000
13 -11.1305 1.00000
14 -10.9109 1.00000
15 -10.8332 1.00000
16 -10.6842 1.00000
17 -10.6529 1.00000
18 -10.4721 1.00000
19 -10.3686 1.00000
20 -8.3841 1.00000
21 -7.6727 1.00000
22 -7.4210 1.00000
23 -7.2189 1.00000
24 -7.0392 1.00000
25 -6.9300 1.00000
26 -6.4404 1.00000
27 -5.4513 1.00000
28 -4.5527 1.00000
29 -1.1058 -0.00000
30 -0.5702 -0.00000
31 -0.3620 -0.00000
32 -0.3087 -0.00000
33 -0.0939 -0.00000
34 0.0168 -0.00000
35 0.0818 -0.00000
36 0.1617 -0.00000
37 0.1989 -0.00000
38 0.2316 -0.00000
39 0.2850 -0.00000
40 0.3190 -0.00000
41 0.3561 -0.00000
42 0.3910 -0.00000
43 0.4013 -0.00000
44 0.4794 -0.00000
45 0.5062 -0.00000
46 0.5198 -0.00000
47 0.5602 -0.00000
48 0.5741 -0.00000
49 0.6052 -0.00000
50 0.6216 -0.00000
51 0.6649 -0.00000
52 0.6738 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5085 1.00000
2 -24.9323 1.00000
3 -24.8619 1.00000
4 -18.5768 1.00000
5 -17.3051 1.00000
6 -16.7972 1.00000
7 -16.5327 1.00000
8 -13.6622 1.00000
9 -13.1153 1.00000
10 -11.9406 1.00000
11 -11.6602 1.00000
12 -11.0287 1.00000
13 -10.9610 1.00000
14 -10.8834 1.00000
15 -10.7957 1.00000
16 -10.6642 1.00000
17 -10.6277 1.00000
18 -10.3424 1.00000
19 -10.1543 1.00000
20 -8.0803 1.00000
21 -7.5987 1.00000
22 -7.2759 1.00000
23 -7.1350 1.00000
24 -6.8373 1.00000
25 -6.8194 1.00000
26 -6.3817 1.00000
27 -2.9351 -0.00000
28 -2.8632 -0.00000
29 -0.8215 -0.00000
30 -0.4818 -0.00000
31 -0.2513 -0.00000
32 -0.1960 -0.00000
33 -0.0479 -0.00000
34 0.1090 -0.00000
35 0.1713 -0.00000
36 0.1894 -0.00000
37 0.2780 -0.00000
38 0.2953 -0.00000
39 0.3476 -0.00000
40 0.3727 -0.00000
41 0.4274 -0.00000
42 0.4469 -0.00000
43 0.4628 -0.00000
44 0.5146 -0.00000
45 0.5330 -0.00000
46 0.5618 -0.00000
47 0.6018 -0.00000
48 0.6153 -0.00000
49 0.6481 -0.00000
50 0.6851 -0.00000
51 0.6933 -0.00000
52 0.7203 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.689 27.477 0.001 0.002 0.001 0.001 0.003 0.002
27.477 38.350 0.001 0.003 0.001 0.001 0.004 0.002
0.001 0.001 4.367 0.003 -0.000 8.147 0.005 -0.000
0.002 0.003 0.003 4.369 0.000 0.005 8.151 0.000
0.001 0.001 -0.000 0.000 4.365 -0.000 0.000 8.144
0.001 0.001 8.147 0.005 -0.000 15.209 0.009 -0.000
0.003 0.004 0.005 8.151 0.000 0.009 15.217 0.000
0.002 0.002 -0.000 0.000 8.144 -0.000 0.000 15.204
pseudopotential strength for first ion, spin component: 2
19.619 27.380 -0.012 -0.019 -0.001 -0.022 -0.036 -0.003
27.380 38.216 -0.016 -0.026 -0.002 -0.031 -0.049 -0.004
-0.012 -0.016 4.339 -0.005 -0.001 8.096 -0.009 -0.003
-0.019 -0.026 -0.005 4.333 -0.001 -0.009 8.084 -0.002
-0.001 -0.002 -0.001 -0.001 4.342 -0.003 -0.002 8.100
-0.022 -0.031 8.096 -0.009 -0.003 15.114 -0.017 -0.005
-0.036 -0.049 -0.009 8.084 -0.002 -0.017 15.093 -0.003
-0.003 -0.004 -0.003 -0.002 8.100 -0.005 -0.003 15.122
total augmentation occupancy for first ion, spin component: 1
10.220 -5.336 -1.641 -2.534 -0.088 0.596 0.910 0.025
-5.336 3.108 1.113 1.704 0.048 -0.356 -0.538 -0.010
-1.641 1.113 5.059 -1.088 -0.382 -1.613 0.443 0.165
-2.534 1.704 -1.088 3.382 -0.312 0.443 -0.942 0.118
-0.088 0.048 -0.382 -0.312 5.432 0.165 0.118 -1.760
0.596 -0.356 -1.613 0.443 0.165 0.545 -0.161 -0.064
0.910 -0.538 0.443 -0.942 0.118 -0.161 0.299 -0.043
0.025 -0.010 0.165 0.118 -1.760 -0.064 -0.043 0.595
total augmentation occupancy for first ion, spin component: 2
0.599 -0.399 -0.011 -0.033 -0.007 -0.014 -0.018 -0.000
-0.399 0.364 0.158 0.276 0.030 -0.008 -0.015 -0.002
-0.011 0.158 0.267 0.255 0.024 -0.055 -0.009 0.001
-0.033 0.276 0.255 0.535 0.038 -0.010 -0.060 0.000
-0.007 0.030 0.024 0.038 0.119 0.001 -0.001 -0.048
-0.014 -0.008 -0.055 -0.010 0.001 0.017 -0.004 -0.002
-0.018 -0.015 -0.009 -0.060 -0.001 -0.004 0.011 -0.001
-0.000 -0.002 0.001 0.000 -0.048 -0.002 -0.001 0.018
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1589.82225 1404.66856 247.73338 171.33952 -408.69978 -286.75677
Hartree 2094.05306 1948.12452 1109.85560 92.86691 -329.56631 -233.22224
E(xc) -214.36667 -214.25467 -215.08985 0.35584 -0.00589 0.09535
Local -4238.60665 -3908.76321 -1942.94664 -254.33739 734.86535 517.03397
n-local -86.68945 -90.35751 -95.82052 0.95902 -1.67009 -3.62705
augment 13.44593 14.23545 16.03136 -0.32444 0.29572 0.98982
Kinetic 838.28914 842.21669 875.98150 -10.78559 4.74409 5.35983
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1082469 -3.1860161 -3.3110247 0.0738869 -0.0369106 -0.1270934
in kB -0.4149969 -0.4253802 -0.4420707 0.0098650 -0.0049281 -0.0169689
external PRESSURE = -0.4274826 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.308E+02 -.589E+02 -.124E+03 0.306E+02 0.596E+02 0.125E+03 0.184E+00 -.710E+00 -.863E+00 -.271E-02 -.277E-03 0.589E-03
0.491E+02 0.115E+03 0.112E+02 -.490E+02 -.118E+03 -.977E+01 -.113E+00 0.283E+01 -.138E+01 -.106E-03 -.130E-02 -.192E-02
-.301E+02 -.787E+02 -.283E+02 0.307E+02 0.802E+02 0.285E+02 -.596E+00 -.151E+01 -.252E+00 0.890E-03 0.111E-02 -.729E-03
0.153E+03 0.115E+03 -.785E+02 -.159E+03 -.117E+03 0.805E+02 0.604E+01 0.240E+01 -.192E+01 0.230E-02 -.117E-02 -.107E-02
-.173E+03 -.107E+03 0.522E+02 0.178E+03 0.112E+03 -.541E+02 -.474E+01 -.465E+01 0.188E+01 0.216E-02 0.409E-03 0.201E-03
0.135E+03 -.157E+03 -.191E+02 -.140E+03 0.162E+03 0.208E+02 0.449E+01 -.500E+01 -.163E+01 -.391E-02 0.672E-03 0.125E-02
0.347E+02 0.245E+02 0.390E+02 -.381E+02 -.265E+02 -.432E+02 0.341E+01 0.205E+01 0.421E+01 0.900E-04 -.443E-04 -.851E-04
0.538E+01 -.521E+02 0.264E+02 -.599E+01 0.567E+02 -.293E+02 0.619E+00 -.459E+01 0.288E+01 0.101E-03 -.438E-04 -.826E-04
-.302E+02 -.928E+01 -.467E+02 0.334E+02 0.961E+01 0.513E+02 -.318E+01 -.333E+00 -.461E+01 0.409E-04 0.603E-04 -.104E-03
0.119E+02 0.749E+02 -.317E+02 -.115E+02 -.802E+02 0.337E+02 -.430E+00 0.531E+01 -.196E+01 0.285E-03 -.949E-04 0.185E-03
0.419E+02 -.171E+02 -.632E+02 -.438E+02 0.203E+02 0.673E+02 0.191E+01 -.317E+01 -.413E+01 0.188E-03 0.308E-03 0.350E-03
0.637E+02 0.219E+02 0.383E+02 -.674E+02 -.218E+02 -.425E+02 0.369E+01 -.569E-01 0.421E+01 0.357E-03 -.282E-03 -.336E-03
-.801E+02 0.160E+02 0.974E+01 0.852E+02 -.184E+02 -.100E+02 -.512E+01 0.242E+01 0.299E+00 0.523E-03 -.327E-03 0.259E-03
-.134E+02 -.387E+02 0.666E+02 0.122E+02 0.410E+02 -.716E+02 0.120E+01 -.230E+01 0.497E+01 0.618E-03 0.554E-03 -.842E-03
-.307E+02 -.604E+02 -.387E+02 0.309E+02 0.644E+02 0.425E+02 -.224E+00 -.403E+01 -.383E+01 0.471E-03 0.700E-03 0.467E-03
0.787E+02 -.222E-01 0.370E+01 -.840E+02 -.190E+01 -.401E+01 0.528E+01 0.191E+01 0.306E+00 0.141E-03 0.736E-03 0.163E-03
0.855E+01 -.456E+02 -.631E+02 -.759E+01 0.474E+02 0.683E+02 -.958E+00 -.180E+01 -.522E+01 -.635E-03 -.129E-03 -.396E-03
0.114E+02 -.697E+02 0.394E+02 -.109E+02 0.741E+02 -.430E+02 -.514E+00 -.440E+01 0.352E+01 -.726E-03 -.537E-04 0.421E-03
-.881E+02 0.189E+03 -.376E+02 0.115E+03 -.210E+03 0.303E+02 -.271E+02 0.208E+02 0.728E+01 0.468E-02 -.738E-02 -.247E-02
-.144E+03 0.128E+03 0.441E+02 0.148E+03 -.161E+03 -.506E+02 -.377E+01 0.334E+02 0.652E+01 -.105E-01 0.835E-02 -.830E-02
0.515E+02 -.403E+02 0.160E+03 -.468E+02 0.286E+02 -.190E+03 -.473E+01 0.116E+02 0.297E+02 -.102E-01 -.646E-02 0.645E-02
-----------------------------------------------------------------------------------------------
0.246E+02 -.502E+02 -.399E+02 0.284E-13 -.711E-13 0.000E+00 -.246E+02 0.502E+02 0.399E+02 -.159E-01 -.467E-02 -.599E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.37747 9.68333 10.76533 0.042625 -0.027087 0.014500
23.59556 9.89765 9.28198 0.004604 0.010636 0.005854
24.16337 11.01817 9.65202 -0.022628 -0.040896 -0.010636
4.62756 7.71345 11.47581 -0.010672 0.012713 0.009952
8.75696 10.49234 9.66775 -0.005061 -0.001727 -0.001302
4.39696 11.53966 10.20701 0.019065 -0.005293 -0.005568
22.95463 9.52713 8.48487 0.014103 0.007909 0.013278
24.04280 11.94830 9.07514 0.004442 0.016537 -0.000726
24.78498 11.09082 10.55141 0.001637 0.001475 -0.001573
4.71134 6.68537 11.85655 0.001275 0.009224 -0.014113
4.25434 8.35667 12.29174 -0.003040 -0.007470 -0.004225
3.90082 7.72986 10.64703 -0.000805 0.008919 0.002279
9.75032 10.02427 9.61010 -0.001316 0.015289 -0.010486
8.51767 10.94479 8.69163 -0.021335 -0.008269 0.010403
8.78837 11.28789 10.43161 -0.008093 -0.005039 -0.000962
3.36465 11.16219 10.14961 -0.021336 -0.019122 -0.001507
4.59288 11.88494 11.23489 0.002322 0.010967 0.028459
4.49922 12.39395 9.52219 0.002151 0.015681 -0.017047
5.91920 8.11761 11.02475 -0.018933 0.008743 -0.001878
7.81657 9.47021 9.99424 0.011559 0.000144 0.008209
5.30975 10.51744 9.80531 0.009437 -0.003334 -0.022910
-----------------------------------------------------------------------------------
total drift: -0.024861 0.011458 -0.021816
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.3171238411 eV
energy without entropy= -112.3229217464 energy(sigma->0) = -112.31905648
d Force = 0.1298248E-03[ 0.118E-03, 0.141E-03] d Energy = 0.1467570E-03-0.169E-04
d Force =-0.9209742E-01[-0.919E-01,-0.923E-01] d Ewald =-0.9209742E-01 0.135E-08
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000147 1 .order -0.000130 -0.000141 -0.000118
(g-gl).g = 0.779E-03 g.g = 0.793E-03 gl.gl = 0.111E-02
g(Force) = 0.793E-03 g(Stress)= 0.000E+00 ortho =-0.603E-05
gamma = 0.70338
trial = 0.17910
opt step = 0.71639 (harmonic = 1.10374) maximal distance =0.00263741
next E = -112.317412 (d E = -0.00044)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 119( 1) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.1101977E-03 (-0.7203703E-02)
number of electron 54.0000063 magnetization 1.9999992
augmentation part 2.4503807 magnetization 0.0648015
free energy = -0.112317229448E+03 energy without entropy= -0.112323027353E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 119( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1240540E-03 (-0.1692537E-03)
number of electron 54.0000063 magnetization 1.9999992
augmentation part 2.4503985 magnetization 0.0648360
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9268
0.9268
free energy = -0.112317353502E+03 energy without entropy= -0.112323151407E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 119( 3) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.1482525E-05 (-0.5502207E-05)
number of electron 54.0000063 magnetization 1.9999992
augmentation part 2.4503985 magnetization 0.0648360
free energy = -0.112317354985E+03 energy without entropy= -0.112323152890E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.0347 2 -59.0242 3 -58.9090 4 -59.6574 5 -59.6256
6 -59.7551 7 -42.8158 8 -42.3521 9 -42.3338 10 -41.9069
11 -41.9848 12 -41.8804 13 -41.8720 14 -41.8482 15 -41.9485
16 -41.9916 17 -42.0665 18 -41.9914 19 -80.4808 20 -80.4847
21 -80.5919
E-fermi : -4.3872 XC(G=0): -0.2838 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.6217 1.00000
2 -25.0449 1.00000
3 -24.9711 1.00000
4 -18.9764 1.00000
5 -17.3411 1.00000
6 -16.8233 1.00000
7 -16.5644 1.00000
8 -14.1373 1.00000
9 -13.2352 1.00000
10 -12.0106 1.00000
11 -11.7345 1.00000
12 -11.2759 1.00000
13 -11.1293 1.00000
14 -10.9099 1.00000
15 -10.8352 1.00000
16 -10.6841 1.00000
17 -10.6529 1.00000
18 -10.4763 1.00000
19 -10.3716 1.00000
20 -8.3844 1.00000
21 -7.6722 1.00000
22 -7.4186 1.00000
23 -7.2220 1.00000
24 -7.0407 1.00000
25 -6.9282 1.00000
26 -6.4401 1.00000
27 -5.4458 1.00000
28 -4.5556 1.00000
29 -1.1032 -0.00000
30 -0.5703 -0.00000
31 -0.3622 -0.00000
32 -0.3045 -0.00000
33 -0.0912 -0.00000
34 0.0185 -0.00000
35 0.0789 -0.00000
36 0.1612 -0.00000
37 0.1983 -0.00000
38 0.2317 -0.00000
39 0.2942 -0.00000
40 0.3199 -0.00000
41 0.3557 -0.00000
42 0.3926 -0.00000
43 0.4045 -0.00000
44 0.4801 -0.00000
45 0.5087 -0.00000
46 0.5231 -0.00000
47 0.5655 -0.00000
48 0.5781 -0.00000
49 0.6065 -0.00000
50 0.6217 -0.00000
51 0.6638 -0.00000
52 0.6762 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5081 1.00000
2 -24.9299 1.00000
3 -24.8645 1.00000
4 -18.5786 1.00000
5 -17.3052 1.00000
6 -16.7933 1.00000
7 -16.5372 1.00000
8 -13.6596 1.00000
9 -13.1157 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
19.689 27.477 0.001 0.002 0.001 0.001 0.004 0.002
27.477 38.350 0.001 0.003 0.001 0.001 0.005 0.002
0.001 0.001 4.367 0.003 -0.000 8.147 0.005 -0.000
0.002 0.003 0.003 4.369 0.000 0.005 8.151 0.000
0.001 0.001 -0.000 0.000 4.365 -0.000 0.000 8.144
0.001 0.001 8.147 0.005 -0.000 15.209 0.009 -0.000
0.004 0.005 0.005 8.151 0.000 0.009 15.217 0.000
0.002 0.002 -0.000 0.000 8.144 -0.000 0.000 15.204
pseudopotential strength for first ion, spin component: 2
19.619 27.380 -0.012 -0.019 -0.001 -0.022 -0.035 -0.003
27.380 38.216 -0.016 -0.026 -0.002 -0.031 -0.049 -0.004
-0.012 -0.016 4.339 -0.005 -0.001 8.096 -0.009 -0.003
-0.019 -0.026 -0.005 4.333 -0.001 -0.009 8.084 -0.002
-0.001 -0.002 -0.001 -0.001 4.342 -0.003 -0.002 8.100
-0.022 -0.031 8.096 -0.009 -0.003 15.114 -0.017 -0.005
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total augmentation occupancy for first ion, spin component: 1
10.213 -5.332 -1.656 -2.526 -0.085 0.601 0.907 0.024
-5.332 3.106 1.122 1.699 0.046 -0.360 -0.536 -0.009
-1.656 1.122 5.061 -1.084 -0.373 -1.614 0.441 0.162
-2.526 1.699 -1.084 3.378 -0.317 0.441 -0.941 0.120
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0.601 -0.360 -1.614 0.441 0.162 0.545 -0.161 -0.063
0.907 -0.536 0.441 -0.941 0.120 -0.161 0.298 -0.044
0.024 -0.009 0.162 0.120 -1.757 -0.063 -0.044 0.594
total augmentation occupancy for first ion, spin component: 2
0.599 -0.399 -0.011 -0.033 -0.007 -0.013 -0.018 -0.000
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-0.011 0.158 0.267 0.255 0.024 -0.055 -0.009 0.001
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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 1589.93714 1404.54289 248.01845 171.71618 -408.81560 -286.97138
Hartree 2094.27303 1948.02107 1110.02853 93.01708 -329.75199 -233.25347
E(xc) -214.37003 -214.26007 -215.09361 0.35525 -0.00649 0.09551
Local -4238.96121 -3908.51353 -1943.37678 -254.85460 735.18667 517.24834
n-local -86.70771 -90.36370 -95.83000 0.98593 -1.66413 -3.63218
augment 13.44666 14.23454 16.02815 -0.32566 0.29567 0.99113
Kinetic 838.31425 842.29064 875.98711 -10.81433 4.74254 5.36526
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1237230 -3.1040165 -3.2940145 0.0798256 -0.0133295 -0.1567800
in kB -0.4170632 -0.4144321 -0.4397996 0.0106579 -0.0017797 -0.0209324
external PRESSURE = -0.4237650 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.308E+02 -.591E+02 -.124E+03 0.306E+02 0.597E+02 0.125E+03 0.174E+00 -.655E+00 -.887E+00 -.415E-02 -.249E-02 0.302E-02
0.493E+02 0.115E+03 0.112E+02 -.492E+02 -.118E+03 -.984E+01 -.111E+00 0.282E+01 -.139E+01 -.187E-03 -.283E-02 -.521E-02
-.302E+02 -.787E+02 -.284E+02 0.308E+02 0.802E+02 0.286E+02 -.608E+00 -.150E+01 -.258E+00 0.180E-02 0.245E-02 -.225E-02
0.153E+03 0.115E+03 -.784E+02 -.159E+03 -.118E+03 0.804E+02 0.604E+01 0.240E+01 -.194E+01 0.834E-02 -.528E-02 -.121E-02
-.173E+03 -.107E+03 0.524E+02 0.178E+03 0.112E+03 -.543E+02 -.474E+01 -.466E+01 0.189E+01 0.899E-02 -.282E-03 0.165E-02
0.136E+03 -.157E+03 -.192E+02 -.140E+03 0.162E+03 0.208E+02 0.448E+01 -.499E+01 -.163E+01 -.921E-02 0.171E-02 0.464E-02
0.346E+02 0.245E+02 0.390E+02 -.380E+02 -.266E+02 -.432E+02 0.340E+01 0.206E+01 0.420E+01 0.247E-03 0.240E-04 -.132E-03
0.539E+01 -.520E+02 0.264E+02 -.601E+01 0.566E+02 -.293E+02 0.622E+00 -.458E+01 0.288E+01 0.176E-03 -.180E-03 -.199E-03
-.302E+02 -.927E+01 -.467E+02 0.334E+02 0.961E+01 0.513E+02 -.318E+01 -.333E+00 -.461E+01 -.978E-04 0.145E-03 -.363E-03
0.119E+02 0.749E+02 -.317E+02 -.115E+02 -.802E+02 0.336E+02 -.432E+00 0.531E+01 -.196E+01 0.120E-02 -.364E-03 0.802E-03
0.419E+02 -.171E+02 -.632E+02 -.438E+02 0.203E+02 0.674E+02 0.192E+01 -.318E+01 -.413E+01 0.105E-02 0.413E-03 0.146E-02
0.638E+02 0.218E+02 0.383E+02 -.675E+02 -.217E+02 -.425E+02 0.369E+01 -.602E-01 0.420E+01 0.153E-02 -.141E-02 -.572E-03
-.802E+02 0.159E+02 0.983E+01 0.853E+02 -.183E+02 -.101E+02 -.514E+01 0.241E+01 0.306E+00 0.126E-02 -.107E-02 0.108E-02
-.133E+02 -.388E+02 0.667E+02 0.121E+02 0.411E+02 -.717E+02 0.121E+01 -.230E+01 0.498E+01 0.253E-02 0.121E-02 -.197E-02
-.307E+02 -.604E+02 -.387E+02 0.309E+02 0.645E+02 0.426E+02 -.219E+00 -.404E+01 -.384E+01 0.195E-02 0.141E-02 0.126E-02
0.786E+02 0.246E-01 0.371E+01 -.839E+02 -.194E+01 -.401E+01 0.527E+01 0.191E+01 0.306E+00 0.509E-03 0.208E-02 0.711E-03
0.859E+01 -.456E+02 -.630E+02 -.763E+01 0.474E+02 0.683E+02 -.954E+00 -.180E+01 -.521E+01 -.135E-02 -.431E-03 -.720E-03
0.114E+02 -.697E+02 0.394E+02 -.109E+02 0.741E+02 -.430E+02 -.512E+00 -.440E+01 0.352E+01 -.170E-02 0.349E-04 0.128E-02
-.880E+02 0.189E+03 -.376E+02 0.115E+03 -.210E+03 0.303E+02 -.271E+02 0.208E+02 0.730E+01 0.190E-01 -.260E-01 -.711E-02
-.144E+03 0.128E+03 0.438E+02 0.148E+03 -.162E+03 -.503E+02 -.382E+01 0.335E+02 0.649E+01 -.272E-01 0.261E-01 -.265E-01
0.512E+02 -.403E+02 0.160E+03 -.463E+02 0.287E+02 -.190E+03 -.480E+01 0.116E+02 0.297E+02 -.289E-01 -.223E-01 0.204E-01
-----------------------------------------------------------------------------------------------
0.247E+02 -.502E+02 -.399E+02 -.853E-13 0.249E-13 0.284E-13 -.248E+02 0.503E+02 0.399E+02 -.242E-01 -.270E-01 -.100E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.37859 9.68293 10.76667 0.031123 0.003130 -0.012720
23.59510 9.89839 9.28218 -0.005220 -0.022323 -0.003061
24.16355 11.01800 9.65250 -0.018895 -0.013517 -0.014880
4.62721 7.71405 11.47571 -0.020991 -0.002454 -0.008148
8.75678 10.49256 9.66747 -0.026481 -0.022032 0.012443
4.39786 11.53941 10.20687 -0.003188 -0.009873 0.000483
22.95503 9.52647 8.48467 0.018323 0.015575 0.021424
24.04247 11.94801 9.07503 0.009262 0.013769 0.006045
24.78549 11.09070 10.55169 -0.000334 0.001549 -0.002154
4.71118 6.68566 11.85534 -0.001144 0.006932 -0.011189
4.25397 8.35636 12.29122 -0.009256 0.004854 0.017150
3.89963 7.73114 10.64735 0.007614 0.007629 0.003561
9.75018 10.02625 9.60862 0.015619 0.004745 -0.010064
8.51553 10.94424 8.69243 -0.027053 0.002091 -0.011224
8.78729 11.28715 10.43129 -0.003661 0.012787 0.011767
3.36518 11.16066 10.14939 -0.000947 -0.008595 0.000201
4.59322 11.88498 11.23510 0.001303 0.008806 0.019933
4.49967 12.39347 9.52175 -0.000863 0.019141 -0.015082
5.91837 8.11843 11.02521 -0.008429 -0.004215 -0.005863
7.81782 9.46895 9.99555 0.010097 0.006215 0.005799
5.31133 10.51826 9.80493 0.033122 -0.024215 -0.004422
-----------------------------------------------------------------------------------
total drift: -0.029005 0.012534 -0.027375
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.3173549846 eV
energy without entropy= -112.3231528899 energy(sigma->0) = -112.31928762
d Force = 0.2341518E-03[ 0.113E-03, 0.355E-03] d Energy = 0.2311435E-03 0.301E-05
d Force =-0.2742986E+00[-0.273E+00,-0.276E+00] d Ewald =-0.2742986E+00 0.333E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 120( 1) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.1664262E-04 (-0.1547878E-02)
number of electron 54.0000061 magnetization 1.9999992
augmentation part 2.4504497 magnetization 0.0648568
free energy = -0.112317370145E+03 energy without entropy= -0.112323168050E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 120( 2) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.2671070E-04 (-0.3333134E-04)
number of electron 54.0000061 magnetization 1.9999992
augmentation part 2.4504485 magnetization 0.0648690
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0518
1.0518
free energy = -0.112317396855E+03 energy without entropy= -0.112323194761E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 120( 3) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1045274E-05 (-0.1547678E-05)
number of electron 54.0000061 magnetization 1.9999992
augmentation part 2.4504485 magnetization 0.0648690
free energy = -0.112317397901E+03 energy without entropy= -0.112323195806E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.0352 2 -59.0235 3 -58.9088 4 -59.6574 5 -59.6236
6 -59.7548 7 -42.8158 8 -42.3509 9 -42.3338 10 -41.9081
11 -41.9877 12 -41.8790 13 -41.8756 14 -41.8511 15 -41.9515
16 -41.9879 17 -42.0644 18 -41.9902 19 -80.4833 20 -80.4833
21 -80.5895
E-fermi : -4.3886 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 -25.6214 1.00000
2 -25.0438 1.00000
3 -24.9719 1.00000
4 -18.9771 1.00000
5 -17.3411 1.00000
6 -16.8215 1.00000
7 -16.5662 1.00000
8 -14.1364 1.00000
9 -13.2353 1.00000
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12 -11.2752 1.00000
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15 -10.8360 1.00000
16 -10.6841 1.00000
17 -10.6524 1.00000
18 -10.4781 1.00000
19 -10.3729 1.00000
20 -8.3845 1.00000
21 -7.6718 1.00000
22 -7.4175 1.00000
23 -7.2230 1.00000
24 -7.0413 1.00000
25 -6.9272 1.00000
26 -6.4397 1.00000
27 -5.4432 1.00000
28 -4.5569 1.00000
29 -1.1021 -0.00000
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31 -0.3630 -0.00000
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34 0.0191 -0.00000
35 0.0773 -0.00000
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46 0.5253 -0.00000
47 0.5718 -0.00000
48 0.5839 -0.00000
49 0.6103 -0.00000
50 0.6203 -0.00000
51 0.6646 -0.00000
52 0.6788 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5078 1.00000
2 -24.9286 1.00000
3 -24.8654 1.00000
4 -18.5791 1.00000
5 -17.3052 1.00000
6 -16.7915 1.00000
7 -16.5390 1.00000
8 -13.6586 1.00000
9 -13.1157 1.00000
10 -11.9379 1.00000
11 -11.6640 1.00000
12 -11.0268 1.00000
13 -10.9587 1.00000
14 -10.8819 1.00000
15 -10.7992 1.00000
16 -10.6641 1.00000
17 -10.6269 1.00000
18 -10.3468 1.00000
19 -10.1598 1.00000
20 -8.0803 1.00000
21 -7.5972 1.00000
22 -7.2720 1.00000
23 -7.1385 1.00000
24 -6.8396 1.00000
25 -6.8169 1.00000
26 -6.3812 1.00000
27 -2.9296 -0.00000
28 -2.8684 -0.00000
29 -0.8183 -0.00000
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48 0.6228 -0.00000
49 0.6433 -0.00000
50 0.6865 -0.00000
51 0.6971 -0.00000
52 0.7152 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.689 27.477 0.001 0.002 0.001 0.001 0.004 0.002
27.477 38.350 0.001 0.003 0.001 0.001 0.005 0.002
0.001 0.001 4.367 0.003 -0.000 8.147 0.005 -0.000
0.002 0.003 0.003 4.369 0.000 0.005 8.151 0.000
0.001 0.001 -0.000 0.000 4.365 -0.000 0.000 8.144
0.001 0.001 8.147 0.005 -0.000 15.209 0.009 -0.000
0.004 0.005 0.005 8.151 0.000 0.009 15.217 0.000
0.002 0.002 -0.000 0.000 8.144 -0.000 0.000 15.204
pseudopotential strength for first ion, spin component: 2
19.619 27.380 -0.012 -0.019 -0.001 -0.022 -0.035 -0.002
27.380 38.216 -0.016 -0.026 -0.002 -0.031 -0.049 -0.003
-0.012 -0.016 4.339 -0.005 -0.001 8.096 -0.009 -0.003
-0.019 -0.026 -0.005 4.333 -0.001 -0.009 8.084 -0.002
-0.001 -0.002 -0.001 -0.001 4.342 -0.003 -0.002 8.100
-0.022 -0.031 8.096 -0.009 -0.003 15.114 -0.017 -0.005
-0.035 -0.049 -0.009 8.084 -0.002 -0.017 15.093 -0.003
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total augmentation occupancy for first ion, spin component: 1
10.207 -5.328 -1.664 -2.521 -0.084 0.604 0.905 0.024
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-1.664 1.127 5.062 -1.083 -0.368 -1.615 0.441 0.160
-2.521 1.696 -1.083 3.375 -0.319 0.441 -0.940 0.121
-0.084 0.045 -0.368 -0.319 5.420 0.160 0.121 -1.755
0.604 -0.361 -1.615 0.441 0.160 0.546 -0.160 -0.062
0.905 -0.535 0.441 -0.940 0.121 -0.160 0.298 -0.044
0.024 -0.009 0.160 0.121 -1.755 -0.062 -0.044 0.593
total augmentation occupancy for first ion, spin component: 2
0.599 -0.399 -0.011 -0.033 -0.007 -0.013 -0.018 -0.000
-0.399 0.364 0.159 0.276 0.030 -0.008 -0.015 -0.002
-0.011 0.159 0.267 0.255 0.024 -0.055 -0.009 0.001
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-0.000 -0.002 0.001 0.000 -0.048 -0.002 -0.001 0.018
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1589.99145 1404.48267 248.15173 171.89187 -408.86953 -287.07133
Hartree 2094.36403 1947.96761 1110.10607 93.08229 -329.83553 -233.26542
E(xc) -214.37206 -214.26280 -215.09564 0.35492 -0.00667 0.09569
Local -4239.11657 -3908.39007 -1943.57728 -255.08947 735.33338 517.34356
n-local -86.71661 -90.36622 -95.83318 0.99673 -1.66103 -3.63535
augment 13.44674 14.23416 16.02640 -0.32618 0.29558 0.99158
Kinetic 838.32175 842.32296 875.98540 -10.82637 4.74027 5.36794
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1371194 -3.0675491 -3.2923526 0.0837955 -0.0035379 -0.1733398
in kB -0.4188518 -0.4095631 -0.4395777 0.0111879 -0.0004724 -0.0231434
external PRESSURE = -0.4226642 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.308E+02 -.592E+02 -.124E+03 0.306E+02 0.598E+02 0.125E+03 0.166E+00 -.632E+00 -.899E+00 -.208E-02 -.178E-02 0.203E-02
0.494E+02 0.115E+03 0.113E+02 -.493E+02 -.118E+03 -.987E+01 -.111E+00 0.281E+01 -.139E+01 0.120E-03 -.138E-02 -.224E-02
-.303E+02 -.787E+02 -.284E+02 0.309E+02 0.802E+02 0.286E+02 -.614E+00 -.150E+01 -.261E+00 0.855E-03 0.579E-03 -.960E-03
0.153E+03 0.115E+03 -.784E+02 -.159E+03 -.118E+03 0.803E+02 0.604E+01 0.240E+01 -.194E+01 0.418E-02 -.210E-02 -.189E-03
-.173E+03 -.107E+03 0.524E+02 0.178E+03 0.112E+03 -.543E+02 -.474E+01 -.467E+01 0.190E+01 0.468E-02 0.724E-03 0.686E-03
0.136E+03 -.157E+03 -.192E+02 -.140E+03 0.162E+03 0.209E+02 0.448E+01 -.499E+01 -.163E+01 -.330E-02 -.501E-04 0.226E-02
0.346E+02 0.246E+02 0.390E+02 -.380E+02 -.266E+02 -.432E+02 0.340E+01 0.206E+01 0.420E+01 0.123E-03 -.413E-04 -.837E-04
0.540E+01 -.520E+02 0.264E+02 -.601E+01 0.566E+02 -.293E+02 0.623E+00 -.458E+01 0.288E+01 0.874E-04 -.155E-03 -.105E-03
-.302E+02 -.927E+01 -.467E+02 0.334E+02 0.961E+01 0.513E+02 -.318E+01 -.334E+00 -.461E+01 -.506E-04 -.246E-04 -.183E-03
0.119E+02 0.750E+02 -.316E+02 -.115E+02 -.803E+02 0.336E+02 -.433E+00 0.531E+01 -.196E+01 0.617E-03 -.313E-04 0.407E-03
0.419E+02 -.171E+02 -.632E+02 -.439E+02 0.203E+02 0.674E+02 0.192E+01 -.318E+01 -.414E+01 0.645E-03 0.791E-04 0.572E-03
0.638E+02 0.218E+02 0.383E+02 -.675E+02 -.217E+02 -.424E+02 0.369E+01 -.620E-01 0.420E+01 0.866E-03 -.694E-03 -.704E-04
-.802E+02 0.159E+02 0.987E+01 0.854E+02 -.183E+02 -.102E+02 -.514E+01 0.241E+01 0.309E+00 0.514E-03 -.362E-03 0.501E-03
-.133E+02 -.388E+02 0.667E+02 0.120E+02 0.411E+02 -.717E+02 0.122E+01 -.230E+01 0.499E+01 0.143E-02 0.554E-03 -.712E-03
-.306E+02 -.605E+02 -.388E+02 0.309E+02 0.645E+02 0.426E+02 -.216E+00 -.404E+01 -.385E+01 0.972E-03 0.572E-03 0.445E-03
0.786E+02 0.480E-01 0.371E+01 -.839E+02 -.196E+01 -.402E+01 0.526E+01 0.191E+01 0.306E+00 0.883E-04 0.720E-03 0.368E-03
0.860E+01 -.456E+02 -.630E+02 -.765E+01 0.474E+02 0.683E+02 -.952E+00 -.180E+01 -.521E+01 -.404E-03 -.307E-03 -.229E-04
0.115E+02 -.697E+02 0.394E+02 -.109E+02 0.741E+02 -.430E+02 -.512E+00 -.440E+01 0.353E+01 -.606E-03 0.705E-04 0.465E-03
-.879E+02 0.189E+03 -.376E+02 0.115E+03 -.210E+03 0.303E+02 -.270E+02 0.208E+02 0.730E+01 0.773E-02 -.112E-01 -.176E-02
-.145E+03 0.128E+03 0.437E+02 0.148E+03 -.162E+03 -.501E+02 -.385E+01 0.335E+02 0.647E+01 -.105E-01 0.111E-01 -.981E-02
0.510E+02 -.404E+02 0.160E+03 -.461E+02 0.287E+02 -.190E+03 -.484E+01 0.116E+02 0.297E+02 -.110E-01 -.988E-02 0.919E-02
-----------------------------------------------------------------------------------------------
0.248E+02 -.503E+02 -.399E+02 -.711E-14 -.497E-13 0.853E-13 -.248E+02 0.503E+02 0.399E+02 -.506E-02 -.136E-01 0.781E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.37911 9.68274 10.76729 0.025312 0.017344 -0.026248
23.59488 9.89873 9.28228 -0.010603 -0.037960 -0.008061
24.16364 11.01791 9.65272 -0.017171 -0.000250 -0.017023
4.62704 7.71432 11.47567 -0.025984 -0.009158 -0.016030
8.75670 10.49267 9.66733 -0.035945 -0.032809 0.019539
4.39828 11.53930 10.20681 -0.012838 -0.012054 0.002175
22.95521 9.52616 8.48457 0.020409 0.019099 0.025372
24.04232 11.94787 9.07497 0.011319 0.012200 0.009202
24.78573 11.09065 10.55182 -0.001294 0.001496 -0.002447
4.71110 6.68579 11.85477 -0.002294 0.005604 -0.009988
4.25380 8.35621 12.29098 -0.012733 0.011068 0.027827
3.89907 7.73174 10.64750 0.011217 0.006978 0.003947
9.75011 10.02718 9.60792 0.023720 -0.000359 -0.010022
8.51453 10.94398 8.69281 -0.030178 0.007349 -0.022569
8.78678 11.28681 10.43115 -0.001640 0.021706 0.018304
3.36543 11.15994 10.14929 0.009394 -0.003759 0.000914
4.59338 11.88500 11.23520 0.000418 0.007534 0.015079
4.49987 12.39325 9.52154 -0.002663 0.020185 -0.013787
5.91798 8.11881 11.02542 -0.005233 -0.008796 -0.006506
7.81841 9.46836 9.99616 0.010866 0.006285 0.006179
5.31207 10.51864 9.80475 0.045919 -0.031704 0.004144
-----------------------------------------------------------------------------------
total drift: -0.027218 0.015493 -0.028235
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.3173979006 eV
energy without entropy= -112.3231958060 energy(sigma->0) = -112.31933054
d Force = 0.2966388E-04[ 0.633E-05, 0.530E-04] d Energy = 0.4291606E-04-0.133E-04
d Force =-0.1273717E+00[-0.127E+00,-0.128E+00] d Ewald =-0.1273717E+00 0.353E-08
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 121( 1) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1473803E-03 (-0.1889042E-02)
number of electron 54.0000059 magnetization 1.9999992
augmentation part 2.4503857 magnetization 0.0648711
free energy = -0.112317544236E+03 energy without entropy= -0.112323342141E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 121( 2) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.3483543E-04 (-0.4377461E-04)
number of electron 54.0000059 magnetization 1.9999992
augmentation part 2.4504920 magnetization 0.0648723
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8992
0.8992
free energy = -0.112317579071E+03 energy without entropy= -0.112323376976E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 121( 3) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1806770E-05 (-0.1193308E-05)
number of electron 54.0000059 magnetization 1.9999992
augmentation part 2.4504920 magnetization 0.0648723
free energy = -0.112317580878E+03 energy without entropy= -0.112323378783E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.0353 2 -59.0232 3 -58.9094 4 -59.6573 5 -59.6235
6 -59.7553 7 -42.8209 8 -42.3506 9 -42.3318 10 -41.9094
11 -41.9872 12 -41.8824 13 -41.8738 14 -41.8489 15 -41.9503
16 -41.9872 17 -42.0612 18 -41.9865 19 -80.4828 20 -80.4848
21 -80.5887
E-fermi : -4.3892 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 -25.6217 1.00000
2 -25.0419 1.00000
3 -24.9745 1.00000
4 -18.9764 1.00000
5 -17.3408 1.00000
6 -16.8203 1.00000
7 -16.5661 1.00000
8 -14.1382 1.00000
9 -13.2352 1.00000
10 -12.0084 1.00000
11 -11.7368 1.00000
12 -11.2753 1.00000
13 -11.1283 1.00000
14 -10.9082 1.00000
15 -10.8357 1.00000
16 -10.6846 1.00000
17 -10.6512 1.00000
18 -10.4781 1.00000
19 -10.3740 1.00000
20 -8.3840 1.00000
21 -7.6718 1.00000
22 -7.4171 1.00000
23 -7.2232 1.00000
24 -7.0409 1.00000
25 -6.9268 1.00000
26 -6.4397 1.00000
27 -5.4430 1.00000
28 -4.5575 1.00000
29 -1.1028 -0.00000
30 -0.5692 -0.00000
31 -0.3623 -0.00000
32 -0.3085 -0.00000
33 -0.0898 -0.00000
34 0.0196 -0.00000
35 0.0764 -0.00000
36 0.1633 -0.00000
37 0.1963 -0.00000
38 0.2303 -0.00000
39 0.2980 -0.00000
40 0.3222 -0.00000
41 0.3552 -0.00000
42 0.3992 -0.00000
43 0.4063 -0.00000
44 0.4820 -0.00000
45 0.5100 -0.00000
46 0.5243 -0.00000
47 0.5742 -0.00000
48 0.5850 -0.00000
49 0.6118 -0.00000
50 0.6198 -0.00000
51 0.6634 -0.00000
52 0.6776 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5081 1.00000
2 -24.9266 1.00000
3 -24.8680 1.00000
4 -18.5783 1.00000
5 -17.3049 1.00000
6 -16.7903 1.00000
7 -16.5388 1.00000
8 -13.6606 1.00000
9 -13.1156 1.00000
10 -11.9365 1.00000
11 -11.6652 1.00000
12 -11.0262 1.00000
13 -10.9590 1.00000
14 -10.8807 1.00000
15 -10.7990 1.00000
16 -10.6646 1.00000
17 -10.6256 1.00000
18 -10.3478 1.00000
19 -10.1598 1.00000
20 -8.0799 1.00000
21 -7.5973 1.00000
22 -7.2717 1.00000
23 -7.1385 1.00000
24 -6.8392 1.00000
25 -6.8166 1.00000
26 -6.3812 1.00000
27 -2.9296 -0.00000
28 -2.8689 -0.00000
29 -0.8190 -0.00000
30 -0.4764 -0.00000
31 -0.2531 -0.00000
32 -0.1973 -0.00000
33 -0.0441 -0.00000
34 0.1141 -0.00000
35 0.1746 -0.00000
36 0.1859 -0.00000
37 0.2745 -0.00000
38 0.3054 -0.00000
39 0.3461 -0.00000
40 0.3716 -0.00000
41 0.4220 -0.00000
42 0.4448 -0.00000
43 0.4589 -0.00000
44 0.5134 -0.00000
45 0.5318 -0.00000
46 0.5658 -0.00000
47 0.6003 -0.00000
48 0.6227 -0.00000
49 0.6439 -0.00000
50 0.6853 -0.00000
51 0.6972 -0.00000
52 0.7152 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.689 27.477 0.001 0.002 0.001 0.001 0.004 0.002
27.477 38.350 0.001 0.003 0.001 0.001 0.005 0.002
0.001 0.001 4.367 0.003 -0.000 8.147 0.005 -0.000
0.002 0.003 0.003 4.369 0.000 0.005 8.151 0.000
0.001 0.001 -0.000 0.000 4.365 -0.000 0.000 8.144
0.001 0.001 8.147 0.005 -0.000 15.209 0.009 -0.000
0.004 0.005 0.005 8.151 0.000 0.009 15.217 0.000
0.002 0.002 -0.000 0.000 8.144 -0.000 0.000 15.204
pseudopotential strength for first ion, spin component: 2
19.619 27.380 -0.012 -0.019 -0.001 -0.022 -0.035 -0.002
27.380 38.216 -0.016 -0.026 -0.002 -0.031 -0.049 -0.003
-0.012 -0.016 4.339 -0.005 -0.001 8.096 -0.009 -0.003
-0.019 -0.026 -0.005 4.333 -0.001 -0.009 8.084 -0.002
-0.001 -0.002 -0.001 -0.001 4.342 -0.003 -0.002 8.100
-0.022 -0.031 8.096 -0.009 -0.003 15.114 -0.017 -0.005
-0.035 -0.049 -0.009 8.084 -0.002 -0.017 15.093 -0.003
-0.002 -0.003 -0.003 -0.002 8.100 -0.005 -0.003 15.122
total augmentation occupancy for first ion, spin component: 1
10.207 -5.328 -1.664 -2.523 -0.082 0.605 0.906 0.023
-5.328 3.104 1.127 1.697 0.044 -0.361 -0.535 -0.008
-1.664 1.127 5.061 -1.082 -0.367 -1.614 0.440 0.159
-2.523 1.697 -1.082 3.376 -0.320 0.440 -0.940 0.121
-0.082 0.044 -0.367 -0.320 5.421 0.159 0.121 -1.755
0.605 -0.361 -1.614 0.440 0.159 0.545 -0.160 -0.062
0.906 -0.535 0.440 -0.940 0.121 -0.160 0.298 -0.044
0.023 -0.008 0.159 0.121 -1.755 -0.062 -0.044 0.594
total augmentation occupancy for first ion, spin component: 2
0.598 -0.398 -0.011 -0.033 -0.007 -0.013 -0.018 -0.000
-0.398 0.364 0.159 0.276 0.030 -0.008 -0.015 -0.002
-0.011 0.159 0.267 0.255 0.024 -0.055 -0.009 0.001
-0.033 0.276 0.255 0.534 0.038 -0.010 -0.060 0.000
-0.007 0.030 0.024 0.038 0.118 0.001 -0.001 -0.048
-0.013 -0.008 -0.055 -0.010 0.001 0.017 -0.004 -0.002
-0.018 -0.015 -0.009 -0.060 -0.001 -0.004 0.011 -0.001
-0.000 -0.002 0.001 0.000 -0.048 -0.002 -0.001 0.018
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1590.28262 1404.29325 248.16912 172.16109 -408.99368 -287.10563
Hartree 2094.52753 1947.89065 1110.13038 93.20511 -329.91210 -233.27569
E(xc) -214.37121 -214.26196 -215.09488 0.35538 -0.00702 0.09551
Local -4239.55441 -3908.13938 -1943.62656 -255.45998 735.52729 517.38398
n-local -86.70760 -90.36683 -95.82564 0.99517 -1.65993 -3.63683
augment 13.44636 14.23592 16.02624 -0.32658 0.29575 0.99174
Kinetic 838.29402 842.32627 875.97552 -10.83310 4.74206 5.37327
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1385295 -3.0779336 -3.3016815 0.0970905 -0.0076420 -0.1736569
in kB -0.4190401 -0.4109496 -0.4408233 0.0129630 -0.0010203 -0.0231858
external PRESSURE = -0.4236043 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.308E+02 -.591E+02 -.124E+03 0.307E+02 0.598E+02 0.125E+03 0.162E+00 -.635E+00 -.890E+00 -.154E-02 -.206E-02 0.180E-02
0.494E+02 0.115E+03 0.112E+02 -.493E+02 -.118E+03 -.982E+01 -.102E+00 0.281E+01 -.139E+01 0.192E-02 -.864E-03 0.232E-03
-.303E+02 -.787E+02 -.284E+02 0.309E+02 0.802E+02 0.287E+02 -.615E+00 -.150E+01 -.259E+00 0.714E-03 -.199E-02 -.655E-03
0.153E+03 0.115E+03 -.784E+02 -.159E+03 -.118E+03 0.803E+02 0.605E+01 0.240E+01 -.194E+01 0.520E-02 -.889E-03 0.145E-02
-.173E+03 -.107E+03 0.525E+02 0.178E+03 0.112E+03 -.544E+02 -.473E+01 -.467E+01 0.190E+01 0.682E-02 0.112E-02 -.580E-03
0.136E+03 -.157E+03 -.192E+02 -.140E+03 0.162E+03 0.208E+02 0.448E+01 -.499E+01 -.162E+01 -.363E-02 0.255E-02 0.164E-02
0.346E+02 0.246E+02 0.390E+02 -.380E+02 -.266E+02 -.432E+02 0.340E+01 0.206E+01 0.421E+01 -.702E-04 -.189E-03 -.295E-03
0.539E+01 -.520E+02 0.264E+02 -.601E+01 0.566E+02 -.293E+02 0.622E+00 -.458E+01 0.288E+01 0.774E-04 -.318E-04 -.271E-03
-.302E+02 -.927E+01 -.467E+02 0.334E+02 0.960E+01 0.513E+02 -.318E+01 -.334E+00 -.461E+01 0.248E-04 -.167E-03 -.132E-03
0.119E+02 0.750E+02 -.316E+02 -.115E+02 -.803E+02 0.336E+02 -.435E+00 0.531E+01 -.195E+01 0.709E-03 -.452E-03 0.697E-03
0.419E+02 -.171E+02 -.632E+02 -.439E+02 0.203E+02 0.674E+02 0.192E+01 -.318E+01 -.414E+01 0.759E-03 0.181E-03 0.514E-03
0.638E+02 0.218E+02 0.383E+02 -.675E+02 -.217E+02 -.425E+02 0.370E+01 -.646E-01 0.420E+01 0.295E-03 -.589E-03 -.706E-03
-.802E+02 0.158E+02 0.992E+01 0.854E+02 -.182E+02 -.102E+02 -.514E+01 0.240E+01 0.314E+00 -.225E-03 -.174E-03 0.526E-03
-.132E+02 -.388E+02 0.667E+02 0.120E+02 0.411E+02 -.717E+02 0.122E+01 -.230E+01 0.498E+01 0.177E-02 0.161E-03 -.148E-03
-.306E+02 -.605E+02 -.388E+02 0.309E+02 0.645E+02 0.426E+02 -.216E+00 -.404E+01 -.384E+01 0.114E-02 0.627E-04 -.132E-03
0.786E+02 0.706E-01 0.372E+01 -.839E+02 -.198E+01 -.402E+01 0.526E+01 0.191E+01 0.306E+00 0.498E-03 0.139E-02 0.341E-03
0.862E+01 -.455E+02 -.630E+02 -.767E+01 0.474E+02 0.682E+02 -.950E+00 -.180E+01 -.520E+01 -.926E-03 -.236E-03 -.122E-02
0.115E+02 -.696E+02 0.394E+02 -.110E+02 0.740E+02 -.430E+02 -.511E+00 -.439E+01 0.352E+01 -.981E-03 -.745E-03 0.141E-02
-.878E+02 0.189E+03 -.376E+02 0.115E+03 -.210E+03 0.303E+02 -.270E+02 0.208E+02 0.730E+01 0.104E-01 -.573E-02 -.267E-02
-.145E+03 0.129E+03 0.435E+02 0.148E+03 -.162E+03 -.499E+02 -.386E+01 0.335E+02 0.645E+01 -.133E-01 0.538E-02 -.146E-01
0.510E+02 -.406E+02 0.160E+03 -.460E+02 0.289E+02 -.190E+03 -.485E+01 0.116E+02 0.297E+02 -.300E-01 0.266E-02 0.655E-02
-----------------------------------------------------------------------------------------------
0.248E+02 -.503E+02 -.399E+02 0.142E-13 -.284E-13 0.853E-13 -.248E+02 0.503E+02 0.399E+02 -.203E-01 -.615E-03 -.623E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.37985 9.68273 10.76762 0.014206 0.014778 -0.025225
23.59457 9.89867 9.28228 0.003508 -0.027401 0.005382
24.16354 11.01783 9.65276 -0.015540 -0.002121 -0.014205
4.62663 7.71449 11.47546 -0.020667 -0.003583 -0.008138
8.75626 10.49244 9.66741 -0.025579 -0.021773 0.013526
4.39855 11.53907 10.20677 -0.005046 -0.009796 0.001946
22.95559 9.52606 8.48474 0.009729 0.013614 0.013543
24.04229 11.94787 9.07502 0.011469 0.010585 0.009838
24.78594 11.09061 10.55192 -0.006147 0.000382 -0.008018
4.71101 6.68597 11.85414 -0.004569 0.001753 -0.008520
4.25351 8.35619 12.29104 -0.013076 0.009503 0.027741
3.89866 7.73237 10.64768 0.006966 0.006405 -0.003217
9.75028 10.02804 9.60717 0.019974 -0.000933 -0.008991
8.51328 10.94382 8.69294 -0.029955 0.005766 -0.019506
8.78629 11.28670 10.43119 -0.001299 0.021129 0.017245
3.36576 11.15923 10.14920 0.013359 -0.003700 0.000439
4.59353 11.88509 11.23545 -0.000963 0.003449 0.005494
4.50004 12.39324 9.52121 -0.004501 0.012211 -0.007466
5.91756 8.11908 11.02556 -0.001090 -0.006676 -0.007868
7.81907 9.46787 9.99680 0.009992 -0.002028 0.007425
5.31323 10.51868 9.80463 0.039230 -0.021564 0.008578
-----------------------------------------------------------------------------------
total drift: -0.025963 0.017034 -0.026203
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.3175808778 eV
energy without entropy= -112.3233787832 energy(sigma->0) = -112.31951351
d Force = 0.1731602E-03[ 0.153E-03, 0.193E-03] d Energy = 0.1829772E-03-0.982E-05
d Force =-0.1191330E+00[-0.119E+00,-0.119E+00] d Ewald =-0.1191330E+00-0.298E-08
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000183 1 .order -0.000173 -0.000193 -0.000153
(g-gl).g = 0.892E-03 g.g = 0.893E-03 gl.gl = 0.793E-03
g(Force) = 0.893E-03 g(Stress)= 0.000E+00 ortho = 0.252E-04
gamma = 1.12449
trial = 0.21003
opt step = 0.84014 (harmonic = 0.99969) maximal distance =0.00463808
next E = -112.317858 (d E = -0.00046)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 122( 1) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) : 0.6775430E-04 (-0.1702767E-01)
number of electron 54.0000049 magnetization 1.9999992
augmentation part 2.4501509 magnetization 0.0648859
free energy = -0.112317511317E+03 energy without entropy= -0.112323309222E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 122( 2) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.3001085E-03 (-0.4085871E-03)
number of electron 54.0000049 magnetization 1.9999992
augmentation part 2.4505397 magnetization 0.0648875
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8838
0.8838
free energy = -0.112317811425E+03 energy without entropy= -0.112323609331E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 122( 3) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) : 0.4741052E-05 (-0.1235404E-04)
number of electron 54.0000049 magnetization 1.9999992
augmentation part 2.4504479 magnetization 0.0648848
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2823
0.9340 1.6305
free energy = -0.112317806684E+03 energy without entropy= -0.112323604590E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 122( 4) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.1264187E-04 (-0.1173735E-04)
number of electron 54.0000049 magnetization 1.9999992
augmentation part 2.4503481 magnetization 0.0648858
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2529
2.1884 0.8109 0.7593
free energy = -0.112317819326E+03 energy without entropy= -0.112323617231E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 122( 5) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.5936795E-05 (-0.1860764E-05)
number of electron 54.0000049 magnetization 1.9999992
augmentation part 2.4503481 magnetization 0.0648858
free energy = -0.112317825263E+03 energy without entropy= -0.112323623168E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.0349 2 -59.0223 3 -58.9110 4 -59.6545 5 -59.6237
6 -59.7638 7 -42.8336 8 -42.3490 9 -42.3265 10 -41.9126
11 -41.9843 12 -41.8887 13 -41.8699 14 -41.8420 15 -41.9464
16 -41.9895 17 -42.0563 18 -41.9810 19 -80.4838 20 -80.4872
21 -80.5858
E-fermi : -4.3907 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 -25.6229 1.00000
2 -25.0368 1.00000
3 -24.9818 1.00000
4 -18.9749 1.00000
5 -17.3403 1.00000
6 -16.8185 1.00000
7 -16.5654 1.00000
8 -14.1431 1.00000
9 -13.2352 1.00000
10 -12.0053 1.00000
11 -11.7404 1.00000
12 -11.2755 1.00000
13 -11.1275 1.00000
14 -10.9066 1.00000
15 -10.8354 1.00000
16 -10.6859 1.00000
17 -10.6485 1.00000
18 -10.4782 1.00000
19 -10.3770 1.00000
20 -8.3832 1.00000
21 -7.6720 1.00000
22 -7.4168 1.00000
23 -7.2235 1.00000
24 -7.0400 1.00000
25 -6.9260 1.00000
26 -6.4401 1.00000
27 -5.4427 1.00000
28 -4.5591 1.00000
29 -1.1046 -0.00000
30 -0.5714 -0.00000
31 -0.3547 -0.00000
32 -0.3103 -0.00000
33 -0.0894 -0.00000
34 0.0240 -0.00000
35 0.0792 -0.00000
36 0.1645 -0.00000
37 0.1958 -0.00000
38 0.2381 -0.00000
39 0.2969 -0.00000
40 0.3248 -0.00000
41 0.3591 -0.00000
42 0.4021 -0.00000
43 0.4085 -0.00000
44 0.4851 -0.00000
45 0.5149 -0.00000
46 0.5329 -0.00000
47 0.5801 -0.00000
48 0.5916 -0.00000
49 0.6158 -0.00000
50 0.6234 -0.00000
51 0.6616 -0.00000
52 0.6799 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5095 1.00000
2 -24.9216 1.00000
3 -24.8750 1.00000
4 -18.5763 1.00000
5 -17.3043 1.00000
6 -16.7885 1.00000
7 -16.5381 1.00000
8 -13.6656 1.00000
9 -13.1158 1.00000
10 -11.9334 1.00000
11 -11.6687 1.00000
12 -11.0251 1.00000
13 -10.9596 1.00000
14 -10.8789 1.00000
15 -10.7991 1.00000
16 -10.6658 1.00000
17 -10.6226 1.00000
18 -10.3509 1.00000
19 -10.1597 1.00000
20 -8.0795 1.00000
21 -7.5976 1.00000
22 -7.2715 1.00000
23 -7.1383 1.00000
24 -6.8383 1.00000
25 -6.8160 1.00000
26 -6.3815 1.00000
27 -2.9293 -0.00000
28 -2.8703 -0.00000
29 -0.8208 -0.00000
30 -0.4718 -0.00000
31 -0.2490 -0.00000
32 -0.1919 -0.00000
33 -0.0430 -0.00000
34 0.1156 -0.00000
35 0.1789 -0.00000
36 0.1955 -0.00000
37 0.2756 -0.00000
38 0.2982 -0.00000
39 0.3507 -0.00000
40 0.3696 -0.00000
41 0.4236 -0.00000
42 0.4479 -0.00000
43 0.4585 -0.00000
44 0.5093 -0.00000
45 0.5292 -0.00000
46 0.5682 -0.00000
47 0.6097 -0.00000
48 0.6231 -0.00000
49 0.6495 -0.00000
50 0.6849 -0.00000
51 0.7026 -0.00000
52 0.7180 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.689 27.477 0.001 0.002 0.001 0.001 0.004 0.002
27.477 38.350 0.001 0.003 0.002 0.001 0.005 0.003
0.001 0.001 4.367 0.003 -0.000 8.147 0.005 -0.000
0.002 0.003 0.003 4.369 -0.000 0.005 8.151 -0.000
0.001 0.002 -0.000 -0.000 4.365 -0.000 -0.000 8.144
0.001 0.001 8.147 0.005 -0.000 15.209 0.009 -0.000
0.004 0.005 0.005 8.151 -0.000 0.009 15.217 -0.000
0.002 0.003 -0.000 -0.000 8.144 -0.000 -0.000 15.204
pseudopotential strength for first ion, spin component: 2
19.619 27.380 -0.012 -0.019 -0.001 -0.022 -0.035 -0.002
27.380 38.216 -0.016 -0.026 -0.002 -0.031 -0.049 -0.003
-0.012 -0.016 4.339 -0.005 -0.001 8.096 -0.009 -0.003
-0.019 -0.026 -0.005 4.333 -0.001 -0.009 8.084 -0.002
-0.001 -0.002 -0.001 -0.001 4.342 -0.003 -0.002 8.100
-0.022 -0.031 8.096 -0.009 -0.003 15.114 -0.017 -0.005
-0.035 -0.049 -0.009 8.084 -0.002 -0.017 15.093 -0.003
-0.002 -0.003 -0.003 -0.002 8.100 -0.005 -0.003 15.122
total augmentation occupancy for first ion, spin component: 1
10.209 -5.330 -1.667 -2.525 -0.081 0.606 0.907 0.022
-5.330 3.105 1.130 1.698 0.044 -0.362 -0.535 -0.008
-1.667 1.130 5.058 -1.080 -0.364 -1.613 0.440 0.158
-2.525 1.698 -1.080 3.378 -0.321 0.440 -0.941 0.122
-0.081 0.044 -0.364 -0.321 5.426 0.158 0.122 -1.757
0.606 -0.362 -1.613 0.440 0.158 0.545 -0.160 -0.062
0.907 -0.535 0.440 -0.941 0.122 -0.160 0.298 -0.044
0.022 -0.008 0.158 0.122 -1.757 -0.062 -0.044 0.594
total augmentation occupancy for first ion, spin component: 2
0.598 -0.398 -0.011 -0.033 -0.007 -0.013 -0.018 -0.001
-0.398 0.364 0.159 0.276 0.030 -0.008 -0.015 -0.002
-0.011 0.159 0.267 0.255 0.024 -0.055 -0.009 0.001
-0.033 0.276 0.255 0.534 0.038 -0.010 -0.060 0.000
-0.007 0.030 0.024 0.038 0.119 0.001 -0.000 -0.048
-0.013 -0.008 -0.055 -0.010 0.001 0.017 -0.004 -0.002
-0.018 -0.015 -0.009 -0.060 -0.000 -0.004 0.011 -0.001
-0.001 -0.002 0.001 0.000 -0.048 -0.002 -0.001 0.018
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1591.15181 1403.72391 248.22263 172.96619 -409.36680 -287.20647
Hartree 2095.00624 1947.66883 1110.19742 93.55648 -330.13654 -233.30678
E(xc) -214.36704 -214.25775 -215.09102 0.35663 -0.00807 0.09534
Local -4240.84828 -3907.40647 -1943.77139 -256.55317 736.10006 517.50696
n-local -86.68199 -90.37769 -95.80825 0.98811 -1.65407 -3.64362
augment 13.44397 14.24000 16.02472 -0.32758 0.29599 0.99239
Kinetic 838.21610 842.34034 875.95380 -10.84928 4.74335 5.39347
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1350342 -3.1246933 -3.3279387 0.1373791 -0.0260950 -0.1687019
in kB -0.4185734 -0.4171927 -0.4443290 0.0183421 -0.0034841 -0.0225242
external PRESSURE = -0.4266984 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.308E+02 -.591E+02 -.124E+03 0.307E+02 0.598E+02 0.125E+03 0.140E+00 -.649E+00 -.858E+00 0.359E-02 0.314E-02 -.353E-02
0.494E+02 0.115E+03 0.111E+02 -.493E+02 -.118E+03 -.967E+01 -.782E-01 0.282E+01 -.137E+01 -.358E-03 -.344E-03 -.924E-03
-.303E+02 -.787E+02 -.285E+02 0.309E+02 0.802E+02 0.287E+02 -.618E+00 -.150E+01 -.251E+00 0.124E-03 0.285E-03 -.419E-03
0.153E+03 0.115E+03 -.783E+02 -.160E+03 -.118E+03 0.802E+02 0.606E+01 0.242E+01 -.192E+01 -.715E-02 -.278E-03 0.693E-03
-.173E+03 -.107E+03 0.528E+02 0.178E+03 0.112E+03 -.547E+02 -.471E+01 -.467E+01 0.190E+01 -.823E-02 -.714E-02 0.216E-02
0.136E+03 -.157E+03 -.191E+02 -.140E+03 0.162E+03 0.208E+02 0.450E+01 -.497E+01 -.162E+01 -.196E-03 -.802E-03 0.109E-03
0.346E+02 0.246E+02 0.391E+02 -.380E+02 -.267E+02 -.434E+02 0.341E+01 0.208E+01 0.423E+01 0.194E-04 -.381E-04 -.119E-03
0.538E+01 -.520E+02 0.264E+02 -.599E+01 0.566E+02 -.293E+02 0.621E+00 -.458E+01 0.288E+01 0.599E-04 -.917E-04 -.324E-04
-.302E+02 -.926E+01 -.466E+02 0.334E+02 0.960E+01 0.512E+02 -.318E+01 -.334E+00 -.460E+01 0.661E-04 0.227E-04 -.686E-04
0.119E+02 0.751E+02 -.316E+02 -.115E+02 -.804E+02 0.335E+02 -.443E+00 0.532E+01 -.195E+01 -.638E-03 0.359E-03 -.695E-04
0.419E+02 -.171E+02 -.633E+02 -.439E+02 0.203E+02 0.674E+02 0.192E+01 -.318E+01 -.414E+01 -.362E-03 -.121E-03 -.561E-03
0.639E+02 0.217E+02 0.383E+02 -.676E+02 -.216E+02 -.425E+02 0.371E+01 -.725E-01 0.421E+01 -.831E-04 0.662E-04 0.452E-03
-.802E+02 0.156E+02 0.101E+02 0.854E+02 -.180E+02 -.104E+02 -.514E+01 0.238E+01 0.327E+00 -.656E-03 -.894E-03 0.228E-03
-.131E+02 -.388E+02 0.667E+02 0.119E+02 0.411E+02 -.717E+02 0.123E+01 -.230E+01 0.497E+01 -.523E-03 -.611E-03 0.193E-03
-.306E+02 -.605E+02 -.387E+02 0.309E+02 0.646E+02 0.426E+02 -.215E+00 -.404E+01 -.384E+01 -.774E-03 -.520E-03 0.178E-03
0.786E+02 0.143E+00 0.374E+01 -.838E+02 -.206E+01 -.404E+01 0.526E+01 0.191E+01 0.306E+00 -.161E-02 -.498E-03 -.429E-04
0.866E+01 -.455E+02 -.629E+02 -.772E+01 0.473E+02 0.681E+02 -.945E+00 -.180E+01 -.519E+01 0.208E-03 0.297E-03 0.149E-02
0.115E+02 -.696E+02 0.394E+02 -.110E+02 0.739E+02 -.429E+02 -.509E+00 -.438E+01 0.352E+01 0.628E-05 0.104E-02 -.917E-03
-.875E+02 0.189E+03 -.377E+02 0.115E+03 -.209E+03 0.303E+02 -.270E+02 0.207E+02 0.729E+01 -.513E-02 0.399E-02 -.483E-03
-.145E+03 0.129E+03 0.430E+02 0.149E+03 -.163E+03 -.494E+02 -.390E+01 0.336E+02 0.637E+01 0.304E-02 -.190E-02 0.227E-02
0.508E+02 -.411E+02 0.160E+03 -.459E+02 0.295E+02 -.190E+03 -.491E+01 0.115E+02 0.297E+02 0.129E-01 -.582E-02 -.226E-02
-----------------------------------------------------------------------------------------------
0.247E+02 -.503E+02 -.400E+02 -.284E-13 0.391E-13 0.568E-13 -.248E+02 0.503E+02 0.400E+02 -.566E-02 -.986E-02 -.166E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.38209 9.68272 10.76858 -0.016913 0.002071 -0.017144
23.59363 9.89849 9.28230 0.047135 0.005520 0.048186
24.16326 11.01759 9.65288 -0.011428 -0.010070 -0.005554
4.62537 7.71499 11.47485 -0.001753 0.012958 0.017149
8.75493 10.49174 9.66762 0.010193 0.013596 -0.005285
4.39934 11.53838 10.20665 0.020326 0.001881 0.000013
22.95673 9.52577 8.48525 -0.023351 -0.003409 -0.023171
24.04221 11.94785 9.07515 0.012023 0.006490 0.011617
24.78658 11.09051 10.55222 -0.020683 -0.002692 -0.024725
4.71074 6.68652 11.85224 -0.010548 -0.010946 -0.003157
4.25263 8.35611 12.29121 -0.013141 0.005645 0.028457
3.89742 7.73428 10.64821 -0.007421 0.005257 -0.026918
9.75081 10.03064 9.60491 0.006175 -0.000724 -0.005643
8.50954 10.94331 8.69332 -0.028077 0.001072 -0.008699
8.78481 11.28639 10.43133 0.001149 0.019095 0.012922
3.36675 11.15709 10.14893 0.028646 -0.001391 -0.000397
4.59399 11.88537 11.23619 -0.005997 -0.009412 -0.027416
4.50055 12.39322 9.52020 -0.010475 -0.015492 0.015904
5.91630 8.11990 11.02596 0.012259 0.000183 -0.012824
7.82105 9.46640 9.99871 0.001966 -0.030466 0.005964
5.31671 10.51880 9.80426 0.009914 0.010834 0.020720
-----------------------------------------------------------------------------------
total drift: -0.025962 0.012851 -0.025412
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.3178252628 eV
energy without entropy= -112.3236231682 energy(sigma->0) = -112.31975790
d Force = 0.2410382E-03[ 0.236E-04, 0.459E-03] d Energy = 0.2443850E-03-0.335E-05
d Force =-0.3533603E+00[-0.350E+00,-0.356E+00] d Ewald =-0.3533603E+00-0.688E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 123( 1) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1416741E-03 (-0.4585939E-02)
number of electron 54.0000043 magnetization 1.9999992
augmentation part 2.4501352 magnetization 0.0648602
free energy = -0.112317961000E+03 energy without entropy= -0.112323758905E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 123( 2) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.8513763E-04 (-0.1128135E-03)
number of electron 54.0000043 magnetization 1.9999992
augmentation part 2.4503862 magnetization 0.0648425
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8601
0.8601
free energy = -0.112318046138E+03 energy without entropy= -0.112323844043E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 123( 3) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1715322E-05 (-0.2835917E-05)
number of electron 54.0000043 magnetization 1.9999992
augmentation part 2.4503862 magnetization 0.0648425
free energy = -0.112318047853E+03 energy without entropy= -0.112323845758E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.0344 2 -59.0218 3 -58.9101 4 -59.6558 5 -59.6241
6 -59.7618 7 -42.8257 8 -42.3483 9 -42.3257 10 -41.9113
11 -41.9842 12 -41.8890 13 -41.8666 14 -41.8396 15 -41.9432
16 -41.9885 17 -42.0566 18 -41.9801 19 -80.4792 20 -80.4923
21 -80.5880
E-fermi : -4.3902 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 -25.6234 1.00000
2 -25.0368 1.00000
3 -24.9813 1.00000
4 -18.9784 1.00000
5 -17.3397 1.00000
6 -16.8189 1.00000
7 -16.5639 1.00000
8 -14.1390 1.00000
9 -13.2346 1.00000
10 -12.0052 1.00000
11 -11.7398 1.00000
12 -11.2768 1.00000
13 -11.1271 1.00000
14 -10.9055 1.00000
15 -10.8348 1.00000
16 -10.6847 1.00000
17 -10.6477 1.00000
18 -10.4761 1.00000
19 -10.3759 1.00000
20 -8.3836 1.00000
21 -7.6730 1.00000
22 -7.4177 1.00000
23 -7.2249 1.00000
24 -7.0426 1.00000
25 -6.9266 1.00000
26 -6.4408 1.00000
27 -5.4427 1.00000
28 -4.5586 1.00000
29 -1.1007 -0.00000
30 -0.5712 -0.00000
31 -0.3541 -0.00000
32 -0.3110 -0.00000
33 -0.0896 -0.00000
34 0.0223 -0.00000
35 0.0783 -0.00000
36 0.1641 -0.00000
37 0.1970 -0.00000
38 0.2416 -0.00000
39 0.2966 -0.00000
40 0.3235 -0.00000
41 0.3610 -0.00000
42 0.4030 -0.00000
43 0.4114 -0.00000
44 0.4821 -0.00000
45 0.5131 -0.00000
46 0.5337 -0.00000
47 0.5803 -0.00000
48 0.5918 -0.00000
49 0.6169 -0.00000
50 0.6248 -0.00000
51 0.6612 -0.00000
52 0.6781 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5101 1.00000
2 -24.9218 1.00000
3 -24.8744 1.00000
4 -18.5800 1.00000
5 -17.3037 1.00000
6 -16.7889 1.00000
7 -16.5366 1.00000
8 -13.6617 1.00000
9 -13.1152 1.00000
10 -11.9334 1.00000
11 -11.6681 1.00000
12 -11.0245 1.00000
13 -10.9609 1.00000
14 -10.8778 1.00000
15 -10.7985 1.00000
16 -10.6646 1.00000
17 -10.6218 1.00000
18 -10.3498 1.00000
19 -10.1566 1.00000
20 -8.0801 1.00000
21 -7.5987 1.00000
22 -7.2729 1.00000
23 -7.1393 1.00000
24 -6.8409 1.00000
25 -6.8167 1.00000
26 -6.3821 1.00000
27 -2.9304 -0.00000
28 -2.8695 -0.00000
29 -0.8169 -0.00000
30 -0.4770 -0.00000
31 -0.2475 -0.00000
32 -0.1924 -0.00000
33 -0.0448 -0.00000
34 0.1131 -0.00000
35 0.1843 -0.00000
36 0.1998 -0.00000
37 0.2772 -0.00000
38 0.2964 -0.00000
39 0.3486 -0.00000
40 0.3714 -0.00000
41 0.4214 -0.00000
42 0.4442 -0.00000
43 0.4608 -0.00000
44 0.5127 -0.00000
45 0.5313 -0.00000
46 0.5651 -0.00000
47 0.6084 -0.00000
48 0.6253 -0.00000
49 0.6505 -0.00000
50 0.6898 -0.00000
51 0.7028 -0.00000
52 0.7162 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.689 27.477 0.001 0.002 0.001 0.001 0.004 0.002
27.477 38.350 0.001 0.003 0.002 0.001 0.005 0.003
0.001 0.001 4.367 0.003 -0.000 8.147 0.005 -0.000
0.002 0.003 0.003 4.369 0.000 0.005 8.151 0.000
0.001 0.002 -0.000 0.000 4.365 -0.000 0.000 8.144
0.001 0.001 8.147 0.005 -0.000 15.209 0.009 -0.000
0.004 0.005 0.005 8.151 0.000 0.009 15.217 0.000
0.002 0.003 -0.000 0.000 8.144 -0.000 0.000 15.204
pseudopotential strength for first ion, spin component: 2
19.619 27.380 -0.012 -0.019 -0.001 -0.022 -0.035 -0.002
27.380 38.216 -0.016 -0.026 -0.002 -0.031 -0.049 -0.003
-0.012 -0.016 4.339 -0.005 -0.001 8.096 -0.010 -0.003
-0.019 -0.026 -0.005 4.333 -0.001 -0.010 8.084 -0.002
-0.001 -0.002 -0.001 -0.001 4.342 -0.003 -0.002 8.100
-0.022 -0.031 8.096 -0.010 -0.003 15.114 -0.017 -0.005
-0.035 -0.049 -0.010 8.084 -0.002 -0.017 15.093 -0.003
-0.002 -0.003 -0.003 -0.002 8.100 -0.005 -0.003 15.122
total augmentation occupancy for first ion, spin component: 1
10.218 -5.335 -1.663 -2.531 -0.080 0.604 0.909 0.022
-5.335 3.108 1.126 1.702 0.043 -0.361 -0.537 -0.008
-1.663 1.126 5.059 -1.080 -0.366 -1.613 0.440 0.159
-2.531 1.702 -1.080 3.380 -0.320 0.440 -0.941 0.121
-0.080 0.043 -0.366 -0.320 5.432 0.159 0.121 -1.759
0.604 -0.361 -1.613 0.440 0.159 0.545 -0.160 -0.062
0.909 -0.537 0.440 -0.941 0.121 -0.160 0.298 -0.044
0.022 -0.008 0.159 0.121 -1.759 -0.062 -0.044 0.595
total augmentation occupancy for first ion, spin component: 2
0.599 -0.399 -0.011 -0.033 -0.007 -0.013 -0.018 -0.001
-0.399 0.364 0.159 0.276 0.030 -0.008 -0.015 -0.002
-0.011 0.159 0.267 0.255 0.024 -0.055 -0.009 0.001
-0.033 0.276 0.255 0.534 0.038 -0.010 -0.060 0.000
-0.007 0.030 0.024 0.038 0.119 0.001 -0.001 -0.048
-0.013 -0.008 -0.055 -0.010 0.001 0.017 -0.004 -0.001
-0.018 -0.015 -0.009 -0.060 -0.001 -0.004 0.011 -0.001
-0.001 -0.002 0.001 0.000 -0.048 -0.001 -0.001 0.018
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1591.33347 1403.85769 248.10843 172.97309 -409.57046 -287.31862
Hartree 2095.19925 1947.72054 1110.18879 93.59090 -330.24247 -233.39307
E(xc) -214.36549 -214.25544 -215.08919 0.35670 -0.00835 0.09487
Local -4241.23477 -3907.56007 -1943.67110 -256.59045 736.39380 517.69844
n-local -86.65885 -90.36497 -95.79010 0.97772 -1.65847 -3.63698
augment 13.44407 14.24072 16.02571 -0.32685 0.29679 0.99282
Kinetic 838.20056 842.32053 875.94930 -10.82603 4.75782 5.40186
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1376113 -3.0968503 -3.3340108 0.1550811 -0.0313481 -0.1606839
in kB -0.4189175 -0.4134753 -0.4451397 0.0207056 -0.0041854 -0.0214537
external PRESSURE = -0.4258442 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.309E+02 -.591E+02 -.124E+03 0.307E+02 0.597E+02 0.125E+03 0.159E+00 -.653E+00 -.840E+00 -.502E-02 -.192E-02 0.193E-02
0.495E+02 0.115E+03 0.111E+02 -.494E+02 -.118E+03 -.968E+01 -.882E-01 0.281E+01 -.138E+01 -.308E-02 -.271E-02 -.651E-02
-.303E+02 -.788E+02 -.284E+02 0.309E+02 0.803E+02 0.287E+02 -.608E+00 -.148E+01 -.241E+00 0.274E-02 0.582E-02 -.205E-02
0.154E+03 0.115E+03 -.783E+02 -.160E+03 -.118E+03 0.802E+02 0.606E+01 0.242E+01 -.192E+01 0.618E-02 -.122E-02 -.238E-03
-.173E+03 -.107E+03 0.529E+02 0.178E+03 0.112E+03 -.548E+02 -.470E+01 -.467E+01 0.190E+01 0.100E-01 0.400E-02 -.137E-02
0.136E+03 -.156E+03 -.191E+02 -.140E+03 0.161E+03 0.207E+02 0.450E+01 -.497E+01 -.162E+01 -.848E-02 0.341E-02 0.186E-03
0.346E+02 0.246E+02 0.391E+02 -.380E+02 -.267E+02 -.433E+02 0.340E+01 0.207E+01 0.423E+01 0.186E-03 0.476E-03 -.157E-03
0.536E+01 -.520E+02 0.264E+02 -.597E+01 0.566E+02 -.293E+02 0.618E+00 -.458E+01 0.288E+01 0.277E-03 -.824E-05 -.200E-03
-.302E+02 -.928E+01 -.466E+02 0.334E+02 0.961E+01 0.512E+02 -.318E+01 -.335E+00 -.460E+01 0.512E-03 0.491E-03 0.962E-04
0.119E+02 0.751E+02 -.315E+02 -.115E+02 -.804E+02 0.335E+02 -.445E+00 0.532E+01 -.195E+01 0.819E-03 0.136E-03 0.380E-03
0.419E+02 -.171E+02 -.633E+02 -.438E+02 0.202E+02 0.674E+02 0.192E+01 -.317E+01 -.414E+01 0.107E-02 -.771E-04 -.334E-03
0.639E+02 0.216E+02 0.383E+02 -.676E+02 -.215E+02 -.425E+02 0.371E+01 -.748E-01 0.421E+01 0.910E-03 -.741E-03 -.312E-03
-.802E+02 0.155E+02 0.101E+02 0.854E+02 -.179E+02 -.105E+02 -.514E+01 0.237E+01 0.333E+00 -.540E-03 0.190E-03 0.623E-03
-.130E+02 -.388E+02 0.667E+02 0.118E+02 0.411E+02 -.717E+02 0.124E+01 -.230E+01 0.497E+01 0.255E-02 0.288E-03 0.446E-04
-.306E+02 -.605E+02 -.387E+02 0.309E+02 0.646E+02 0.426E+02 -.214E+00 -.403E+01 -.384E+01 0.149E-02 -.249E-03 -.857E-03
0.785E+02 0.176E+00 0.375E+01 -.838E+02 -.210E+01 -.406E+01 0.525E+01 0.192E+01 0.306E+00 -.265E-03 0.196E-02 0.220E-03
0.869E+01 -.455E+02 -.629E+02 -.775E+01 0.473E+02 0.681E+02 -.942E+00 -.180E+01 -.519E+01 -.178E-02 0.207E-03 -.925E-03
0.115E+02 -.695E+02 0.394E+02 -.110E+02 0.739E+02 -.429E+02 -.505E+00 -.438E+01 0.352E+01 -.172E-02 -.387E-03 0.114E-02
-.874E+02 0.189E+03 -.377E+02 0.114E+03 -.209E+03 0.304E+02 -.269E+02 0.207E+02 0.730E+01 0.365E-02 -.966E-02 0.191E-02
-.145E+03 0.130E+03 0.428E+02 0.149E+03 -.163E+03 -.491E+02 -.394E+01 0.336E+02 0.633E+01 -.181E-01 0.236E-01 -.243E-01
0.507E+02 -.413E+02 0.160E+03 -.458E+02 0.298E+02 -.190E+03 -.491E+01 0.115E+02 0.297E+02 -.482E-01 0.222E-02 -.517E-02
-----------------------------------------------------------------------------------------------
0.248E+02 -.503E+02 -.399E+02 -.568E-13 0.142E-13 -.284E-13 -.247E+02 0.503E+02 0.399E+02 -.568E-01 0.258E-01 -.359E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.38287 9.68275 10.76878 -0.013884 -0.007199 -0.006530
23.59389 9.89848 9.28301 0.015105 -0.031607 0.014740
24.16296 11.01733 9.65285 0.007827 0.023547 0.007913
4.62477 7.71541 11.47481 -0.001687 0.015400 0.014386
8.75447 10.49162 9.66765 0.011602 0.020971 -0.008941
4.40000 11.53809 10.20660 0.023152 -0.000848 -0.004197
22.95692 9.52559 8.48515 -0.010861 0.002967 -0.005296
24.04234 11.94794 9.07538 0.010068 0.002674 0.010980
24.78657 11.09042 10.55199 -0.020857 -0.002043 -0.023354
4.71046 6.68662 11.85132 -0.013748 -0.009401 -0.002158
4.25204 8.35616 12.29170 -0.010854 0.002264 0.024157
3.89675 7.73522 10.64807 -0.004897 0.005500 -0.023061
9.75114 10.03182 9.60379 -0.000560 0.000153 -0.004594
8.50742 10.94310 8.69336 -0.025903 -0.002258 -0.000875
8.78415 11.28653 10.43158 0.000579 0.012640 0.006715
3.36762 11.15609 10.14881 0.029816 -0.002700 -0.001301
4.59412 11.88536 11.23613 -0.004101 -0.009752 -0.026367
4.50062 12.39298 9.51997 -0.009491 -0.017542 0.016686
5.91590 8.12027 11.02596 0.010591 -0.002015 -0.010250
7.82198 9.46528 9.99968 0.006994 -0.023731 0.004225
5.31845 10.51901 9.80439 0.001111 0.022980 0.017121
-----------------------------------------------------------------------------------
total drift: -0.023218 0.010539 -0.023926
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.3180478531 eV
energy without entropy= -112.3238457584 energy(sigma->0) = -112.31998049
d Force = 0.2206771E-03[ 0.186E-03, 0.256E-03] d Energy = 0.2225902E-03-0.191E-05
d Force =-0.2012296E+00[-0.200E+00,-0.202E+00] d Ewald =-0.2012295E+00-0.113E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000223 1 .order -0.000221 -0.000256 -0.000186
(g-gl).g = 0.855E-03 g.g = 0.812E-03 gl.gl = 0.893E-03
g(Force) = 0.812E-03 g(Stress)= 0.000E+00 ortho = 0.374E-04
gamma = 0.95778
trial = 0.30157
opt step = 1.09760 (harmonic = 1.09760) maximal distance =0.00632855
next E = -112.318291 (d E = -0.00047)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 124( 1) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) : 0.3841353E-03 (-0.3171352E-01)
number of electron 54.0000027 magnetization 1.9999992
augmentation part 2.4495473 magnetization 0.0647835
free energy = -0.112317662002E+03 energy without entropy= -0.112323459908E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 124( 2) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) :-0.5129105E-03 (-0.7264875E-03)
number of electron 54.0000027 magnetization 1.9999992
augmentation part 2.4501971 magnetization 0.0647395
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8915
0.8915
free energy = -0.112318174913E+03 energy without entropy= -0.112323972818E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 124( 3) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.6168334E-05 (-0.2096733E-04)
number of electron 54.0000027 magnetization 1.9999992
augmentation part 2.4500654 magnetization 0.0647300
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2368
0.9050 1.5686
free energy = -0.112318181081E+03 energy without entropy= -0.112323978987E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 124( 4) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1161141E-04 (-0.1605376E-04)
number of electron 54.0000027 magnetization 1.9999992
augmentation part 2.4499072 magnetization 0.0647072
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2789
2.2484 0.8865 0.7018
free energy = -0.112318192693E+03 energy without entropy= -0.112323990598E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 124( 5) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.2875523E-04 (-0.3087043E-05)
number of electron 54.0000027 magnetization 1.9999992
augmentation part 2.4499318 magnetization 0.0647007
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1527
2.3551 0.7747 0.7747 0.7062
free energy = -0.112318221448E+03 energy without entropy= -0.112324019353E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 124( 6) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.6794799E-05 (-0.1306535E-05)
number of electron 54.0000027 magnetization 1.9999992
augmentation part 2.4499318 magnetization 0.0647007
free energy = -0.112318228243E+03 energy without entropy= -0.112324026148E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.0297 2 -59.0201 3 -58.9060 4 -59.6576 5 -59.6269
6 -59.7686 7 -42.8093 8 -42.3480 9 -42.3241 10 -41.9120
11 -41.9810 12 -41.8859 13 -41.8637 14 -41.8315 15 -41.9357
16 -41.9940 17 -42.0617 18 -41.9834 19 -80.4764 20 -80.4908
21 -80.5911
E-fermi : -4.3872 XC(G=0): -0.2770 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.6233 1.00000
2 -25.0362 1.00000
3 -24.9782 1.00000
4 -18.9859 1.00000
5 -17.3385 1.00000
6 -16.8223 1.00000
7 -16.5596 1.00000
8 -14.1297 1.00000
9 -13.2329 1.00000
10 -12.0058 1.00000
11 -11.7367 1.00000
12 -11.2801 1.00000
13 -11.1268 1.00000
14 -10.9048 1.00000
15 -10.8338 1.00000
16 -10.6825 1.00000
17 -10.6457 1.00000
18 -10.4705 1.00000
19 -10.3727 1.00000
20 -8.3850 1.00000
21 -7.6752 1.00000
22 -7.4210 1.00000
23 -7.2257 1.00000
24 -7.0488 1.00000
25 -6.9272 1.00000
26 -6.4417 1.00000
27 -5.4426 1.00000
28 -4.5556 1.00000
29 -1.0907 -0.00000
30 -0.5734 -0.00000
31 -0.3519 -0.00000
32 -0.3119 -0.00000
33 -0.0913 -0.00000
34 0.0213 -0.00000
35 0.0833 -0.00000
36 0.1682 -0.00000
37 0.1996 -0.00000
38 0.2416 -0.00000
39 0.2959 -0.00000
40 0.3258 -0.00000
41 0.3624 -0.00000
42 0.4066 -0.00000
43 0.4127 -0.00000
44 0.4798 -0.00000
45 0.5098 -0.00000
46 0.5285 -0.00000
47 0.5832 -0.00000
48 0.5866 -0.00000
49 0.6193 -0.00000
50 0.6232 -0.00000
51 0.6692 -0.00000
52 0.6744 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5100 1.00000
2 -24.9216 1.00000
3 -24.8712 1.00000
4 -18.5880 1.00000
5 -17.3025 1.00000
6 -16.7924 1.00000
7 -16.5324 1.00000
8 -13.6531 1.00000
9 -13.1136 1.00000
10 -11.9343 1.00000
11 -11.6652 1.00000
12 -11.0241 1.00000
13 -10.9640 1.00000
14 -10.8772 1.00000
15 -10.7972 1.00000
16 -10.6623 1.00000
17 -10.6201 1.00000
18 -10.3466 1.00000
19 -10.1487 1.00000
20 -8.0822 1.00000
21 -7.6010 1.00000
22 -7.2768 1.00000
23 -7.1393 1.00000
24 -6.8471 1.00000
25 -6.8178 1.00000
26 -6.3827 1.00000
27 -2.9332 -0.00000
28 -2.8652 -0.00000
29 -0.8069 -0.00000
30 -0.4852 -0.00000
31 -0.2463 -0.00000
32 -0.1894 -0.00000
33 -0.0486 -0.00000
34 0.1088 -0.00000
35 0.1907 -0.00000
36 0.2034 -0.00000
37 0.2805 -0.00000
38 0.2870 -0.00000
39 0.3443 -0.00000
40 0.3788 -0.00000
41 0.4221 -0.00000
42 0.4431 -0.00000
43 0.4659 -0.00000
44 0.5201 -0.00000
45 0.5346 -0.00000
46 0.5586 -0.00000
47 0.6018 -0.00000
48 0.6239 -0.00000
49 0.6546 -0.00000
50 0.6912 -0.00000
51 0.7032 -0.00000
52 0.7224 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.688 27.476 0.001 0.002 0.001 0.001 0.004 0.002
27.476 38.350 0.001 0.003 0.002 0.002 0.005 0.003
0.001 0.001 4.367 0.003 -0.000 8.147 0.005 -0.000
0.002 0.003 0.003 4.369 0.000 0.005 8.151 0.000
0.001 0.002 -0.000 0.000 4.366 -0.000 0.000 8.145
0.001 0.002 8.147 0.005 -0.000 15.209 0.009 -0.000
0.004 0.005 0.005 8.151 0.000 0.009 15.217 0.000
0.002 0.003 -0.000 0.000 8.145 -0.000 0.000 15.204
pseudopotential strength for first ion, spin component: 2
19.619 27.380 -0.012 -0.019 -0.001 -0.022 -0.035 -0.002
27.380 38.216 -0.016 -0.026 -0.002 -0.030 -0.049 -0.003
-0.012 -0.016 4.339 -0.005 -0.001 8.096 -0.010 -0.003
-0.019 -0.026 -0.005 4.333 -0.001 -0.010 8.084 -0.002
-0.001 -0.002 -0.001 -0.001 4.342 -0.003 -0.002 8.100
-0.022 -0.030 8.096 -0.010 -0.003 15.114 -0.017 -0.005
-0.035 -0.049 -0.010 8.084 -0.002 -0.017 15.093 -0.003
-0.002 -0.003 -0.003 -0.002 8.100 -0.005 -0.003 15.122
total augmentation occupancy for first ion, spin component: 1
10.238 -5.347 -1.659 -2.538 -0.091 0.603 0.912 0.026
-5.347 3.114 1.124 1.705 0.050 -0.360 -0.539 -0.010
-1.659 1.124 5.066 -1.083 -0.371 -1.617 0.441 0.161
-2.538 1.705 -1.083 3.386 -0.314 0.441 -0.944 0.119
-0.091 0.050 -0.371 -0.314 5.444 0.161 0.119 -1.763
0.603 -0.360 -1.617 0.441 0.161 0.547 -0.161 -0.063
0.912 -0.539 0.441 -0.944 0.119 -0.161 0.299 -0.043
0.026 -0.010 0.161 0.119 -1.763 -0.063 -0.043 0.597
total augmentation occupancy for first ion, spin component: 2
0.599 -0.399 -0.011 -0.033 -0.007 -0.013 -0.018 -0.000
-0.399 0.364 0.158 0.275 0.030 -0.008 -0.015 -0.002
-0.011 0.158 0.267 0.255 0.024 -0.055 -0.009 0.001
-0.033 0.275 0.255 0.534 0.038 -0.010 -0.060 0.000
-0.007 0.030 0.024 0.038 0.119 0.001 -0.001 -0.048
-0.013 -0.008 -0.055 -0.010 0.001 0.017 -0.004 -0.002
-0.018 -0.015 -0.009 -0.060 -0.001 -0.004 0.011 -0.001
-0.000 -0.002 0.001 0.000 -0.048 -0.002 -0.001 0.018
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1591.80888 1404.20710 247.80629 172.98755 -410.10875 -287.60996
Hartree 2095.64330 1947.83647 1110.13445 93.67021 -330.52028 -233.60930
E(xc) -214.35940 -214.24659 -215.08206 0.35699 -0.00898 0.09432
Local -4242.19324 -3907.95656 -1943.39965 -256.67618 737.16492 518.18424
n-local -86.60531 -90.33761 -95.74716 0.95681 -1.66290 -3.63147
augment 13.44062 14.23975 16.02500 -0.32507 0.29860 0.99414
Kinetic 838.14261 842.26161 875.92546 -10.75948 4.79325 5.42960
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1783884 -3.0516824 -3.3935186 0.2108352 -0.0441437 -0.1484331
in kB -0.4243618 -0.4074447 -0.4530849 0.0281496 -0.0058938 -0.0198180
external PRESSURE = -0.4282971 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.311E+02 -.590E+02 -.125E+03 0.309E+02 0.596E+02 0.125E+03 0.172E+00 -.667E+00 -.790E+00 -.246E-02 0.199E-02 -.181E-02
0.496E+02 0.115E+03 0.111E+02 -.496E+02 -.118E+03 -.972E+01 -.115E+00 0.279E+01 -.142E+01 0.266E-02 0.177E-02 0.267E-02
-.303E+02 -.791E+02 -.284E+02 0.309E+02 0.807E+02 0.286E+02 -.576E+00 -.145E+01 -.211E+00 -.331E-03 -.271E-02 0.407E-03
0.154E+03 0.115E+03 -.782E+02 -.160E+03 -.117E+03 0.802E+02 0.606E+01 0.242E+01 -.193E+01 -.202E-02 0.185E-02 -.138E-02
-.173E+03 -.108E+03 0.531E+02 0.178E+03 0.112E+03 -.551E+02 -.467E+01 -.467E+01 0.191E+01 -.391E-02 0.360E-03 -.584E-03
0.136E+03 -.156E+03 -.189E+02 -.140E+03 0.161E+03 0.205E+02 0.451E+01 -.496E+01 -.162E+01 0.146E-03 -.242E-03 -.172E-03
0.345E+02 0.246E+02 0.391E+02 -.378E+02 -.266E+02 -.433E+02 0.338E+01 0.206E+01 0.421E+01 0.285E-03 0.448E-04 0.210E-03
0.532E+01 -.521E+02 0.264E+02 -.593E+01 0.566E+02 -.292E+02 0.611E+00 -.458E+01 0.287E+01 0.958E-04 -.345E-03 0.149E-03
-.303E+02 -.931E+01 -.466E+02 0.334E+02 0.964E+01 0.512E+02 -.318E+01 -.336E+00 -.459E+01 -.246E-03 -.294E-03 -.412E-03
0.119E+02 0.751E+02 -.314E+02 -.114E+02 -.805E+02 0.333E+02 -.451E+00 0.533E+01 -.193E+01 -.258E-03 -.123E-03 -.486E-04
0.419E+02 -.170E+02 -.633E+02 -.438E+02 0.202E+02 0.674E+02 0.191E+01 -.316E+01 -.414E+01 -.470E-03 0.590E-03 -.139E-03
0.639E+02 0.215E+02 0.382E+02 -.676E+02 -.214E+02 -.425E+02 0.370E+01 -.818E-01 0.420E+01 -.389E-03 0.453E-03 -.373E-03
-.802E+02 0.153E+02 0.103E+02 0.853E+02 -.176E+02 -.107E+02 -.514E+01 0.235E+01 0.348E+00 0.321E-03 -.259E-03 -.213E-03
-.128E+02 -.387E+02 0.667E+02 0.116E+02 0.410E+02 -.716E+02 0.126E+01 -.229E+01 0.495E+01 -.614E-03 0.252E-03 -.418E-03
-.306E+02 -.605E+02 -.387E+02 0.308E+02 0.645E+02 0.425E+02 -.210E+00 -.403E+01 -.383E+01 -.619E-03 0.505E-03 0.180E-03
0.785E+02 0.273E+00 0.378E+01 -.837E+02 -.220E+01 -.409E+01 0.525E+01 0.192E+01 0.306E+00 -.388E-03 -.922E-04 -.111E-03
0.878E+01 -.456E+02 -.629E+02 -.785E+01 0.474E+02 0.681E+02 -.935E+00 -.181E+01 -.519E+01 -.291E-04 -.317E-04 0.123E-03
0.116E+02 -.695E+02 0.394E+02 -.112E+02 0.738E+02 -.429E+02 -.497E+00 -.437E+01 0.351E+01 -.545E-04 0.119E-03 -.280E-03
-.868E+02 0.189E+03 -.377E+02 0.114E+03 -.210E+03 0.304E+02 -.269E+02 0.207E+02 0.731E+01 -.289E-02 0.458E-02 -.261E-02
-.146E+03 0.130E+03 0.422E+02 0.150E+03 -.164E+03 -.484E+02 -.406E+01 0.337E+02 0.622E+01 -.448E-03 -.478E-02 0.674E-02
0.504E+02 -.420E+02 0.160E+03 -.455E+02 0.306E+02 -.190E+03 -.497E+01 0.114E+02 0.297E+02 0.120E-01 0.565E-03 0.121E-02
-----------------------------------------------------------------------------------------------
0.248E+02 -.503E+02 -.399E+02 -.568E-13 -.533E-13 -.284E-13 -.248E+02 0.503E+02 0.399E+02 0.396E-03 0.421E-02 0.314E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.38492 9.68282 10.76929 -0.013975 -0.028764 0.021750
23.59457 9.89847 9.28489 -0.072689 -0.138809 -0.074924
24.16218 11.01665 9.65277 0.065274 0.121991 0.044881
4.62318 7.71652 11.47473 0.007197 0.020046 0.007281
8.75326 10.49130 9.66771 0.025891 0.043283 -0.017979
4.40174 11.53733 10.20646 0.029033 -0.005924 -0.014213
22.95740 9.52510 8.48487 0.023713 0.020587 0.043507
24.04270 11.94817 9.07599 0.005726 -0.007293 0.009837
24.78655 11.09019 10.55140 -0.020098 -0.000025 -0.018699
4.70971 6.68686 11.84890 -0.020449 -0.004890 0.000174
4.25047 8.35628 12.29300 -0.002810 -0.006513 0.013428
3.89497 7.73773 10.64768 0.002789 0.006046 -0.013448
9.75202 10.03494 9.60084 -0.023168 0.005995 -0.001659
8.50181 10.94253 8.69349 -0.017600 -0.011444 0.022171
8.78240 11.28688 10.43225 0.001822 -0.006670 -0.013347
3.36991 11.15345 10.14847 0.037045 -0.004375 -0.003014
4.59445 11.88534 11.23597 -0.000643 -0.011021 -0.027288
4.50083 12.39237 9.51937 -0.008466 -0.026249 0.022775
5.91485 8.12126 11.02596 -0.004082 -0.005364 -0.000815
7.82445 9.46232 10.00222 0.020218 -0.022036 -0.004133
5.32304 10.51957 9.80473 -0.034728 0.061430 0.003716
-----------------------------------------------------------------------------------
total drift: -0.023531 0.005988 -0.024226
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.3182282428 eV
energy without entropy= -112.3240261481 energy(sigma->0) = -112.32016088
d Force = 0.2009002E-03[-0.879E-04, 0.490E-03] d Energy = 0.1803897E-03 0.205E-04
d Force =-0.5227043E+00[-0.517E+00,-0.529E+00] d Ewald =-0.5227021E+00-0.220E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 125( 1) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.6777539E-04 (-0.4839302E-03)
number of electron 54.0000025 magnetization 1.9999992
augmentation part 2.4499072 magnetization 0.0646946
free energy = -0.112318289223E+03 energy without entropy= -0.112324087129E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 125( 2) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.1657200E-04 (-0.1159815E-04)
number of electron 54.0000025 magnetization 1.9999992
augmentation part 2.4499639 magnetization 0.0646936
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8881
0.8881
free energy = -0.112318305795E+03 energy without entropy= -0.112324103701E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 125( 3) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.4378256E-05 (-0.2326194E-06)
number of electron 54.0000025 magnetization 1.9999992
augmentation part 2.4499639 magnetization 0.0646936
free energy = -0.112318310174E+03 energy without entropy= -0.112324108079E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.0300 2 -59.0208 3 -58.9065 4 -59.6576 5 -59.6263
6 -59.7683 7 -42.8086 8 -42.3484 9 -42.3249 10 -41.9110
11 -41.9810 12 -41.8858 13 -41.8624 14 -41.8311 15 -41.9349
16 -41.9939 17 -42.0624 18 -41.9839 19 -80.4761 20 -80.4914
21 -80.5921
E-fermi : -4.3872 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 -25.6235 1.00000
2 -25.0367 1.00000
3 -24.9779 1.00000
4 -18.9858 1.00000
5 -17.3383 1.00000
6 -16.8226 1.00000
7 -16.5590 1.00000
8 -14.1301 1.00000
9 -13.2328 1.00000
10 -12.0062 1.00000
11 -11.7364 1.00000
12 -11.2805 1.00000
13 -11.1269 1.00000
14 -10.9048 1.00000
15 -10.8336 1.00000
16 -10.6822 1.00000
17 -10.6455 1.00000
18 -10.4702 1.00000
19 -10.3721 1.00000
20 -8.3852 1.00000
21 -7.6755 1.00000
22 -7.4214 1.00000
23 -7.2262 1.00000
24 -7.0487 1.00000
25 -6.9274 1.00000
26 -6.4420 1.00000
27 -5.4439 1.00000
28 -4.5556 1.00000
29 -1.0916 -0.00000
30 -0.5741 -0.00000
31 -0.3543 -0.00000
32 -0.3143 -0.00000
33 -0.0928 -0.00000
34 0.0197 -0.00000
35 0.0800 -0.00000
36 0.1666 -0.00000
37 0.1973 -0.00000
38 0.2381 -0.00000
39 0.2919 -0.00000
40 0.3241 -0.00000
41 0.3603 -0.00000
42 0.4029 -0.00000
43 0.4083 -0.00000
44 0.4762 -0.00000
45 0.5070 -0.00000
46 0.5240 -0.00000
47 0.5783 -0.00000
48 0.5839 -0.00000
49 0.6175 -0.00000
50 0.6211 -0.00000
51 0.6675 -0.00000
52 0.6723 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5102 1.00000
2 -24.9220 1.00000
3 -24.8709 1.00000
4 -18.5880 1.00000
5 -17.3023 1.00000
6 -16.7928 1.00000
7 -16.5317 1.00000
8 -13.6536 1.00000
9 -13.1135 1.00000
10 -11.9347 1.00000
11 -11.6649 1.00000
12 -11.0241 1.00000
13 -10.9643 1.00000
14 -10.8772 1.00000
15 -10.7970 1.00000
16 -10.6620 1.00000
17 -10.6199 1.00000
18 -10.3460 1.00000
19 -10.1486 1.00000
20 -8.0825 1.00000
21 -7.6013 1.00000
22 -7.2773 1.00000
23 -7.1396 1.00000
24 -6.8470 1.00000
25 -6.8180 1.00000
26 -6.3830 1.00000
27 -2.9341 -0.00000
28 -2.8653 -0.00000
29 -0.8077 -0.00000
30 -0.4872 -0.00000
31 -0.2459 -0.00000
32 -0.1880 -0.00000
33 -0.0501 -0.00000
34 0.1076 -0.00000
35 0.1888 -0.00000
36 0.2002 -0.00000
37 0.2794 -0.00000
38 0.2872 -0.00000
39 0.3436 -0.00000
40 0.3792 -0.00000
41 0.4246 -0.00000
42 0.4424 -0.00000
43 0.4670 -0.00000
44 0.5195 -0.00000
45 0.5350 -0.00000
46 0.5564 -0.00000
47 0.5998 -0.00000
48 0.6209 -0.00000
49 0.6535 -0.00000
50 0.6905 -0.00000
51 0.7007 -0.00000
52 0.7220 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.689 27.476 0.001 0.002 0.001 0.001 0.004 0.002
27.476 38.350 0.001 0.003 0.002 0.002 0.005 0.003
0.001 0.001 4.367 0.003 -0.000 8.147 0.005 -0.000
0.002 0.003 0.003 4.369 0.000 0.005 8.151 0.000
0.001 0.002 -0.000 0.000 4.366 -0.000 0.000 8.145
0.001 0.002 8.147 0.005 -0.000 15.209 0.009 -0.000
0.004 0.005 0.005 8.151 0.000 0.009 15.217 0.000
0.002 0.003 -0.000 0.000 8.145 -0.000 0.000 15.204
pseudopotential strength for first ion, spin component: 2
19.619 27.380 -0.012 -0.019 -0.001 -0.022 -0.035 -0.002
27.380 38.216 -0.016 -0.026 -0.002 -0.030 -0.049 -0.003
-0.012 -0.016 4.339 -0.005 -0.001 8.096 -0.010 -0.003
-0.019 -0.026 -0.005 4.333 -0.001 -0.010 8.084 -0.002
-0.001 -0.002 -0.001 -0.001 4.342 -0.003 -0.002 8.100
-0.022 -0.030 8.096 -0.010 -0.003 15.114 -0.017 -0.005
-0.035 -0.049 -0.010 8.084 -0.002 -0.017 15.093 -0.003
-0.002 -0.003 -0.003 -0.002 8.100 -0.005 -0.003 15.122
total augmentation occupancy for first ion, spin component: 1
10.239 -5.347 -1.659 -2.538 -0.092 0.603 0.912 0.027
-5.347 3.115 1.124 1.706 0.051 -0.360 -0.539 -0.010
-1.659 1.124 5.067 -1.083 -0.371 -1.617 0.441 0.161
-2.538 1.706 -1.083 3.386 -0.314 0.441 -0.944 0.119
-0.092 0.051 -0.371 -0.314 5.444 0.161 0.119 -1.763
0.603 -0.360 -1.617 0.441 0.161 0.547 -0.161 -0.063
0.912 -0.539 0.441 -0.944 0.119 -0.161 0.299 -0.043
0.027 -0.010 0.161 0.119 -1.763 -0.063 -0.043 0.597
total augmentation occupancy for first ion, spin component: 2
0.599 -0.399 -0.011 -0.033 -0.007 -0.013 -0.018 -0.000
-0.399 0.364 0.158 0.275 0.030 -0.008 -0.015 -0.002
-0.011 0.158 0.267 0.255 0.024 -0.055 -0.009 0.001
-0.033 0.275 0.255 0.534 0.039 -0.010 -0.060 0.000
-0.007 0.030 0.024 0.039 0.119 0.001 -0.001 -0.048
-0.013 -0.008 -0.055 -0.010 0.001 0.017 -0.004 -0.002
-0.018 -0.015 -0.009 -0.060 -0.001 -0.004 0.011 -0.001
-0.000 -0.002 0.001 0.000 -0.048 -0.002 -0.001 0.018
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1591.83810 1404.23239 247.78491 172.94546 -410.18042 -287.64839
Hartree 2095.68328 1947.85611 1110.12058 93.66971 -330.55045 -233.63714
E(xc) -214.35859 -214.24567 -215.08115 0.35683 -0.00912 0.09413
Local -4242.26504 -3908.00215 -1943.36127 -256.64298 737.25698 518.24785
n-local -86.60111 -90.33362 -95.74413 0.95565 -1.66317 -3.63170
augment 13.44106 14.24014 16.02550 -0.32465 0.29891 0.99430
Kinetic 838.13880 842.25282 875.92217 -10.74966 4.79871 5.43429
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1793626 -3.0558250 -3.3892524 0.2103640 -0.0485585 -0.1466611
in kB -0.4244919 -0.4079978 -0.4525153 0.0280867 -0.0064833 -0.0195814
external PRESSURE = -0.4283350 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.311E+02 -.590E+02 -.125E+03 0.309E+02 0.596E+02 0.125E+03 0.175E+00 -.666E+00 -.787E+00 -.267E-02 0.133E-03 -.218E-03
0.496E+02 0.115E+03 0.110E+02 -.496E+02 -.118E+03 -.969E+01 -.114E+00 0.279E+01 -.142E+01 0.925E-03 0.129E-02 -.489E-03
-.303E+02 -.791E+02 -.283E+02 0.309E+02 0.807E+02 0.286E+02 -.576E+00 -.145E+01 -.211E+00 -.151E-04 -.500E-03 -.135E-02
0.154E+03 0.115E+03 -.782E+02 -.160E+03 -.117E+03 0.802E+02 0.606E+01 0.242E+01 -.193E+01 0.800E-03 0.110E-04 -.447E-03
-.173E+03 -.108E+03 0.532E+02 0.178E+03 0.112E+03 -.551E+02 -.467E+01 -.467E+01 0.191E+01 0.178E-02 0.106E-02 -.697E-03
0.136E+03 -.156E+03 -.189E+02 -.140E+03 0.161E+03 0.205E+02 0.451E+01 -.496E+01 -.162E+01 -.344E-02 0.117E-02 -.163E-03
0.345E+02 0.246E+02 0.391E+02 -.378E+02 -.266E+02 -.433E+02 0.338E+01 0.206E+01 0.421E+01 0.808E-04 0.165E-03 -.126E-03
0.532E+01 -.521E+02 0.264E+02 -.592E+01 0.566E+02 -.292E+02 0.610E+00 -.458E+01 0.287E+01 0.850E-04 -.205E-04 -.160E-03
-.303E+02 -.931E+01 -.466E+02 0.334E+02 0.964E+01 0.512E+02 -.318E+01 -.336E+00 -.459E+01 0.203E-03 0.301E-04 0.163E-04
0.119E+02 0.751E+02 -.314E+02 -.114E+02 -.805E+02 0.333E+02 -.452E+00 0.533E+01 -.193E+01 0.915E-04 0.161E-03 0.350E-04
0.419E+02 -.170E+02 -.633E+02 -.438E+02 0.202E+02 0.674E+02 0.191E+01 -.316E+01 -.414E+01 0.150E-03 0.898E-04 -.261E-03
0.639E+02 0.215E+02 0.382E+02 -.676E+02 -.214E+02 -.425E+02 0.370E+01 -.824E-01 0.420E+01 0.162E-03 -.682E-04 -.150E-03
-.802E+02 0.153E+02 0.103E+02 0.853E+02 -.176E+02 -.107E+02 -.514E+01 0.234E+01 0.350E+00 -.185E-03 0.574E-04 0.898E-04
-.128E+02 -.387E+02 0.667E+02 0.115E+02 0.410E+02 -.716E+02 0.126E+01 -.229E+01 0.495E+01 0.540E-03 0.141E-03 -.159E-03
-.306E+02 -.605E+02 -.387E+02 0.308E+02 0.645E+02 0.425E+02 -.210E+00 -.402E+01 -.383E+01 0.243E-03 0.401E-04 -.267E-03
0.785E+02 0.285E+00 0.379E+01 -.837E+02 -.222E+01 -.410E+01 0.525E+01 0.193E+01 0.306E+00 -.232E-03 0.626E-03 -.774E-05
0.879E+01 -.456E+02 -.629E+02 -.786E+01 0.474E+02 0.681E+02 -.934E+00 -.181E+01 -.519E+01 -.727E-03 0.922E-04 -.334E-03
0.117E+02 -.695E+02 0.394E+02 -.112E+02 0.738E+02 -.429E+02 -.496E+00 -.438E+01 0.351E+01 -.675E-03 -.905E-04 0.244E-03
-.868E+02 0.189E+03 -.377E+02 0.114E+03 -.210E+03 0.304E+02 -.269E+02 0.207E+02 0.731E+01 -.488E-03 -.200E-02 -.168E-03
-.146E+03 0.130E+03 0.422E+02 0.150E+03 -.164E+03 -.484E+02 -.407E+01 0.337E+02 0.621E+01 -.797E-02 0.863E-02 -.789E-02
0.504E+02 -.420E+02 0.160E+03 -.454E+02 0.307E+02 -.190E+03 -.497E+01 0.114E+02 0.297E+02 -.142E-01 -.942E-03 -.201E-02
-----------------------------------------------------------------------------------------------
0.248E+02 -.503E+02 -.399E+02 -.711E-13 -.639E-13 0.284E-13 -.248E+02 0.503E+02 0.399E+02 -.255E-01 0.101E-01 -.145E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.38516 9.68279 10.76937 -0.014093 -0.029959 0.022688
23.59458 9.89833 9.28504 -0.070412 -0.131608 -0.074850
24.16215 11.01669 9.65281 0.061866 0.114394 0.042595
4.62300 7.71668 11.47472 0.007371 0.019490 0.005897
8.75313 10.49131 9.66769 0.025596 0.044536 -0.018344
4.40199 11.53723 10.20643 0.028098 -0.006459 -0.014724
22.95749 9.52507 8.48488 0.023639 0.020219 0.044138
24.04275 11.94819 9.07607 0.004898 -0.006874 0.008756
24.78652 11.09016 10.55131 -0.018647 0.000350 -0.016029
4.70960 6.68689 11.84860 -0.021324 -0.004271 0.000418
4.25028 8.35629 12.29317 -0.002095 -0.007145 0.012393
3.89476 7.73804 10.64762 0.003788 0.006216 -0.011989
9.75210 10.03533 9.60048 -0.024253 0.006146 -0.001569
8.50110 10.94245 8.69353 -0.016928 -0.011867 0.023585
8.78219 11.28692 10.43231 0.001771 -0.007935 -0.014828
3.37023 11.15312 10.14843 0.036976 -0.004784 -0.003257
4.59449 11.88532 11.23592 0.000060 -0.010921 -0.026389
4.50085 12.39226 9.51932 -0.008103 -0.025876 0.022276
5.91471 8.12138 11.02596 -0.003817 -0.007387 -0.000057
7.82478 9.46194 10.00253 0.020959 -0.019197 -0.003649
5.32356 10.51970 9.80478 -0.035350 0.062933 0.002941
-----------------------------------------------------------------------------------
total drift: -0.021521 0.006457 -0.023776
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.3183101736 eV
energy without entropy= -112.3241080790 energy(sigma->0) = -112.32024281
d Force = 0.6233615E-04[ 0.603E-04, 0.643E-04] d Energy = 0.8193084E-04-0.196E-04
d Force =-0.3312710E-01[-0.330E-01,-0.332E-01] d Ewald =-0.3312710E-01-0.442E-08
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000082 1 .order -0.000062 -0.000064 -0.000060
(g-gl).g = 0.374E-02 g.g = 0.353E-02 gl.gl = 0.812E-03
g(Force) = 0.353E-02 g(Stress)= 0.000E+00 ortho =-0.110E-03
gamma = 4.59908
trial = 0.02128
opt step = 0.08511 (harmonic = 0.34065) maximal distance =0.00211438
next E = -112.318743 (d E = -0.00052)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 126( 1) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.9402891E-04 (-0.4319065E-02)
number of electron 54.0000018 magnetization 1.9999992
augmentation part 2.4496793 magnetization 0.0646808
free energy = -0.112318399824E+03 energy without entropy= -0.112324197730E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 126( 2) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.7392531E-04 (-0.9668727E-04)
number of electron 54.0000019 magnetization 1.9999992
augmentation part 2.4498300 magnetization 0.0646723
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8923
0.8923
free energy = -0.112318473750E+03 energy without entropy= -0.112324271655E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 126( 3) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.2064151E-05 (-0.2624992E-05)
number of electron 54.0000019 magnetization 1.9999992
augmentation part 2.4498300 magnetization 0.0646723
free energy = -0.112318475814E+03 energy without entropy= -0.112324273719E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.0295 2 -59.0218 3 -58.9063 4 -59.6585 5 -59.6264
6 -59.7685 7 -42.8075 8 -42.3500 9 -42.3270 10 -41.9096
11 -41.9811 12 -41.8853 13 -41.8607 14 -41.8300 15 -41.9330
16 -41.9931 17 -42.0631 18 -41.9842 19 -80.4748 20 -80.4923
21 -80.5934
E-fermi : -4.3867 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 -25.6238 1.00000
2 -25.0373 1.00000
3 -24.9769 1.00000
4 -18.9844 1.00000
5 -17.3377 1.00000
6 -16.8232 1.00000
7 -16.5578 1.00000
8 -14.1314 1.00000
9 -13.2323 1.00000
10 -12.0067 1.00000
11 -11.7354 1.00000
12 -11.2808 1.00000
13 -11.1268 1.00000
14 -10.9046 1.00000
15 -10.8333 1.00000
16 -10.6814 1.00000
17 -10.6451 1.00000
18 -10.4687 1.00000
19 -10.3708 1.00000
20 -8.3856 1.00000
21 -7.6762 1.00000
22 -7.4219 1.00000
23 -7.2274 1.00000
24 -7.0476 1.00000
25 -6.9275 1.00000
26 -6.4425 1.00000
27 -5.4470 1.00000
28 -4.5551 1.00000
29 -1.0935 -0.00000
30 -0.5751 -0.00000
31 -0.3549 -0.00000
32 -0.3152 -0.00000
33 -0.0929 -0.00000
34 0.0190 -0.00000
35 0.0810 -0.00000
36 0.1643 -0.00000
37 0.2016 -0.00000
38 0.2366 -0.00000
39 0.2902 -0.00000
40 0.3215 -0.00000
41 0.3596 -0.00000
42 0.4006 -0.00000
43 0.4048 -0.00000
44 0.4772 -0.00000
45 0.5054 -0.00000
46 0.5204 -0.00000
47 0.5708 -0.00000
48 0.5814 -0.00000
49 0.6124 -0.00000
50 0.6210 -0.00000
51 0.6656 -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 -25.5105 1.00000
2 -24.9227 1.00000
3 -24.8698 1.00000
4 -18.5867 1.00000
5 -17.3018 1.00000
6 -16.7934 1.00000
7 -16.5305 1.00000
8 -13.6547 1.00000
9 -13.1130 1.00000
10 -11.9353 1.00000
11 -11.6639 1.00000
12 -11.0240 1.00000
13 -10.9646 1.00000
14 -10.8770 1.00000
15 -10.7966 1.00000
16 -10.6612 1.00000
17 -10.6196 1.00000
18 -10.3447 1.00000
19 -10.1475 1.00000
20 -8.0830 1.00000
21 -7.6020 1.00000
22 -7.2781 1.00000
23 -7.1404 1.00000
24 -6.8457 1.00000
25 -6.8183 1.00000
26 -6.3834 1.00000
27 -2.9361 -0.00000
28 -2.8648 -0.00000
29 -0.8094 -0.00000
30 -0.4866 -0.00000
31 -0.2466 -0.00000
32 -0.1836 -0.00000
33 -0.0497 -0.00000
34 0.1072 -0.00000
35 0.1862 -0.00000
36 0.1982 -0.00000
37 0.2785 -0.00000
38 0.2856 -0.00000
39 0.3449 -0.00000
40 0.3795 -0.00000
41 0.4256 -0.00000
42 0.4419 -0.00000
43 0.4655 -0.00000
44 0.5182 -0.00000
45 0.5357 -0.00000
46 0.5564 -0.00000
47 0.5993 -0.00000
48 0.6173 -0.00000
49 0.6535 -0.00000
50 0.6889 -0.00000
51 0.6975 -0.00000
52 0.7225 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.689 27.476 0.001 0.002 0.001 0.001 0.004 0.002
27.476 38.350 0.001 0.003 0.002 0.002 0.005 0.003
0.001 0.001 4.367 0.003 -0.000 8.147 0.005 -0.000
0.002 0.003 0.003 4.369 0.000 0.005 8.151 0.000
0.001 0.002 -0.000 0.000 4.366 -0.000 0.000 8.145
0.001 0.002 8.147 0.005 -0.000 15.210 0.009 -0.000
0.004 0.005 0.005 8.151 0.000 0.009 15.217 0.000
0.002 0.003 -0.000 0.000 8.145 -0.000 0.000 15.205
pseudopotential strength for first ion, spin component: 2
19.619 27.380 -0.012 -0.019 -0.001 -0.022 -0.035 -0.002
27.380 38.216 -0.016 -0.026 -0.002 -0.030 -0.049 -0.003
-0.012 -0.016 4.339 -0.005 -0.001 8.096 -0.010 -0.003
-0.019 -0.026 -0.005 4.333 -0.001 -0.010 8.084 -0.002
-0.001 -0.002 -0.001 -0.001 4.342 -0.003 -0.002 8.100
-0.022 -0.030 8.096 -0.010 -0.003 15.114 -0.017 -0.005
-0.035 -0.049 -0.010 8.084 -0.002 -0.017 15.093 -0.003
-0.002 -0.003 -0.003 -0.002 8.100 -0.005 -0.003 15.123
total augmentation occupancy for first ion, spin component: 1
10.243 -5.350 -1.658 -2.540 -0.093 0.602 0.913 0.027
-5.350 3.116 1.123 1.706 0.052 -0.360 -0.539 -0.011
-1.658 1.123 5.069 -1.084 -0.372 -1.618 0.441 0.161
-2.540 1.706 -1.084 3.387 -0.313 0.442 -0.944 0.119
-0.093 0.052 -0.372 -0.313 5.446 0.161 0.118 -1.764
0.602 -0.360 -1.618 0.442 0.161 0.547 -0.161 -0.063
0.913 -0.539 0.441 -0.944 0.118 -0.161 0.299 -0.043
0.027 -0.011 0.161 0.119 -1.764 -0.063 -0.043 0.597
total augmentation occupancy for first ion, spin component: 2
0.599 -0.399 -0.011 -0.033 -0.007 -0.013 -0.018 -0.000
-0.399 0.365 0.158 0.275 0.030 -0.008 -0.015 -0.002
-0.011 0.158 0.267 0.255 0.024 -0.055 -0.009 0.001
-0.033 0.275 0.255 0.534 0.039 -0.010 -0.060 0.000
-0.007 0.030 0.024 0.039 0.119 0.001 -0.001 -0.048
-0.013 -0.008 -0.055 -0.010 0.001 0.017 -0.004 -0.002
-0.018 -0.015 -0.009 -0.060 -0.001 -0.004 0.011 -0.001
-0.000 -0.002 0.001 0.000 -0.048 -0.002 -0.001 0.018
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1591.92553 1404.30736 247.72059 172.81867 -410.39539 -287.76300
Hartree 2095.79449 1947.90307 1110.07165 93.67248 -330.64081 -233.72160
E(xc) -214.35618 -214.24280 -215.07849 0.35638 -0.00950 0.09362
Local -4242.47551 -3908.12900 -1943.24594 -256.54917 737.53270 518.43917
n-local -86.58796 -90.32242 -95.73521 0.95276 -1.66453 -3.63100
augment 13.44112 14.24044 16.02594 -0.32348 0.29985 0.99488
Kinetic 838.12163 842.22332 875.90905 -10.72064 4.81512 5.44860
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1927311 -3.0758893 -3.3882628 0.2070052 -0.0625558 -0.1393240
in kB -0.4262768 -0.4106767 -0.4523832 0.0276383 -0.0083521 -0.0186018
external PRESSURE = -0.4297789 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.311E+02 -.590E+02 -.125E+03 0.309E+02 0.596E+02 0.126E+03 0.182E+00 -.663E+00 -.780E+00 -.464E-02 -.156E-02 0.791E-03
0.496E+02 0.115E+03 0.110E+02 -.495E+02 -.118E+03 -.961E+01 -.112E+00 0.280E+01 -.142E+01 0.145E-02 0.362E-02 -.179E-02
-.302E+02 -.791E+02 -.283E+02 0.308E+02 0.806E+02 0.285E+02 -.577E+00 -.146E+01 -.210E+00 -.553E-03 -.789E-03 -.366E-02
0.154E+03 0.115E+03 -.782E+02 -.160E+03 -.117E+03 0.802E+02 0.606E+01 0.242E+01 -.193E+01 0.501E-02 -.165E-02 -.334E-04
-.173E+03 -.108E+03 0.533E+02 0.178E+03 0.112E+03 -.552E+02 -.466E+01 -.468E+01 0.192E+01 0.862E-02 0.289E-02 -.928E-03
0.136E+03 -.156E+03 -.189E+02 -.140E+03 0.161E+03 0.205E+02 0.452E+01 -.496E+01 -.162E+01 -.798E-02 0.294E-02 0.234E-03
0.345E+02 0.246E+02 0.391E+02 -.378E+02 -.266E+02 -.433E+02 0.337E+01 0.206E+01 0.421E+01 0.109E-04 0.510E-03 -.335E-03
0.531E+01 -.521E+02 0.264E+02 -.592E+01 0.566E+02 -.292E+02 0.609E+00 -.458E+01 0.287E+01 0.852E-04 -.129E-03 -.349E-03
-.303E+02 -.930E+01 -.466E+02 0.335E+02 0.964E+01 0.512E+02 -.318E+01 -.335E+00 -.460E+01 0.401E-03 0.143E-03 0.130E-03
0.119E+02 0.751E+02 -.313E+02 -.114E+02 -.805E+02 0.332E+02 -.454E+00 0.533E+01 -.193E+01 0.713E-03 0.188E-03 0.347E-03
0.419E+02 -.170E+02 -.633E+02 -.438E+02 0.201E+02 0.674E+02 0.191E+01 -.316E+01 -.414E+01 0.975E-03 -.141E-03 -.338E-03
0.639E+02 0.215E+02 0.382E+02 -.676E+02 -.214E+02 -.424E+02 0.370E+01 -.844E-01 0.420E+01 0.854E-03 -.764E-03 -.271E-03
-.802E+02 0.152E+02 0.104E+02 0.853E+02 -.175E+02 -.108E+02 -.514E+01 0.234E+01 0.355E+00 -.290E-03 0.787E-04 0.582E-03
-.127E+02 -.387E+02 0.667E+02 0.115E+02 0.410E+02 -.716E+02 0.127E+01 -.228E+01 0.495E+01 0.230E-02 0.433E-03 -.338E-03
-.306E+02 -.605E+02 -.387E+02 0.308E+02 0.645E+02 0.425E+02 -.209E+00 -.402E+01 -.383E+01 0.136E-02 -.418E-04 -.593E-03
0.785E+02 0.320E+00 0.380E+01 -.837E+02 -.225E+01 -.411E+01 0.525E+01 0.193E+01 0.306E+00 -.681E-03 0.169E-02 0.163E-03
0.883E+01 -.456E+02 -.629E+02 -.790E+01 0.474E+02 0.681E+02 -.931E+00 -.181E+01 -.519E+01 -.160E-02 0.271E-03 -.509E-03
0.117E+02 -.695E+02 0.395E+02 -.112E+02 0.738E+02 -.429E+02 -.492E+00 -.438E+01 0.352E+01 -.153E-02 0.163E-04 0.667E-03
-.866E+02 0.189E+03 -.378E+02 0.113E+03 -.210E+03 0.304E+02 -.268E+02 0.207E+02 0.732E+01 0.373E-02 -.879E-02 0.117E-02
-.146E+03 0.131E+03 0.420E+02 0.150E+03 -.164E+03 -.481E+02 -.412E+01 0.338E+02 0.617E+01 -.218E-01 0.247E-01 -.230E-01
0.502E+02 -.422E+02 0.160E+03 -.452E+02 0.309E+02 -.190E+03 -.499E+01 0.114E+02 0.297E+02 -.407E-01 -.554E-02 -.493E-02
-----------------------------------------------------------------------------------------------
0.249E+02 -.504E+02 -.399E+02 0.213E-13 0.213E-13 0.284E-13 -.248E+02 0.504E+02 0.399E+02 -.542E-01 0.181E-01 -.330E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.38588 9.68273 10.76963 -0.014571 -0.033046 0.026893
23.59460 9.89790 9.28550 -0.064286 -0.112741 -0.074960
24.16207 11.01681 9.65292 0.051953 0.093412 0.035682
4.62243 7.71714 11.47471 0.007739 0.017783 0.002234
8.75277 10.49132 9.66766 0.024693 0.046739 -0.019138
4.40272 11.53693 10.20633 0.026484 -0.008821 -0.016437
22.95774 9.52495 8.48492 0.023882 0.019461 0.046214
24.04290 11.94825 9.07632 0.002817 -0.005040 0.005439
24.78645 11.09007 10.55103 -0.013296 0.001862 -0.007091
4.70927 6.68696 11.84771 -0.023705 -0.001319 0.001095
4.24969 8.35632 12.29369 0.000736 -0.009389 0.008919
3.89411 7.73898 10.64743 0.007395 0.006724 -0.007010
9.75235 10.03649 9.59939 -0.028876 0.007409 -0.000948
8.49898 10.94221 8.69364 -0.014371 -0.013353 0.028550
8.78155 11.28703 10.43252 0.002158 -0.012304 -0.019711
3.37119 11.15213 10.14830 0.037966 -0.005342 -0.003772
4.59461 11.88528 11.23578 0.001991 -0.010543 -0.024391
4.50090 12.39195 9.51917 -0.007011 -0.025361 0.021700
5.91431 8.12173 11.02595 -0.006461 -0.010544 0.002869
7.82575 9.46078 10.00345 0.023536 -0.013061 -0.005961
5.32515 10.52009 9.80492 -0.038774 0.067473 -0.000176
-----------------------------------------------------------------------------------
total drift: -0.023071 0.004667 -0.026374
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.3184758137 eV
energy without entropy= -112.3242737191 energy(sigma->0) = -112.32040845
d Force = 0.1629165E-03[ 0.145E-03, 0.181E-03] d Energy = 0.1656401E-03-0.272E-05
d Force =-0.9807967E-01[-0.971E-01,-0.991E-01] d Ewald =-0.9807954E-01-0.126E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 127( 1) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) : 0.8023162E-04 (-0.1724104E-01)
number of electron 54.0000007 magnetization 1.9999991
augmentation part 2.4492451 magnetization 0.0646429
free energy = -0.112318393518E+03 energy without entropy= -0.112324191423E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 127( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.2738104E-03 (-0.3818138E-03)
number of electron 54.0000007 magnetization 1.9999991
augmentation part 2.4495681 magnetization 0.0646230
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9055
0.9055
free energy = -0.112318667328E+03 energy without entropy= -0.112324465234E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 127( 3) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.7135486E-05 (-0.1101822E-04)
number of electron 54.0000007 magnetization 1.9999991
augmentation part 2.4495067 magnetization 0.0646246
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2452
0.8957 1.5948
free energy = -0.112318674464E+03 energy without entropy= -0.112324472369E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 127( 4) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.1866006E-06 (-0.6480448E-05)
number of electron 54.0000007 magnetization 1.9999991
augmentation part 2.4495067 magnetization 0.0646246
free energy = -0.112318674650E+03 energy without entropy= -0.112324472556E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.0273 2 -59.0244 3 -58.9062 4 -59.6613 5 -59.6287
6 -59.7702 7 -42.8055 8 -42.3536 9 -42.3306 10 -41.9094
11 -41.9799 12 -41.8826 13 -41.8605 14 -41.8272 15 -41.9300
16 -41.9947 17 -42.0653 18 -41.9862 19 -80.4784 20 -80.4857
21 -80.5937
E-fermi : -4.3850 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 -25.6234 1.00000
2 -25.0373 1.00000
3 -24.9745 1.00000
4 -18.9820 1.00000
5 -17.3368 1.00000
6 -16.8247 1.00000
7 -16.5556 1.00000
8 -14.1337 1.00000
9 -13.2313 1.00000
10 -12.0076 1.00000
11 -11.7330 1.00000
12 -11.2817 1.00000
13 -11.1266 1.00000
14 -10.9045 1.00000
15 -10.8328 1.00000
16 -10.6803 1.00000
17 -10.6439 1.00000
18 -10.4657 1.00000
19 -10.3685 1.00000
20 -8.3862 1.00000
21 -7.6773 1.00000
22 -7.4232 1.00000
23 -7.2286 1.00000
24 -7.0454 1.00000
25 -6.9270 1.00000
26 -6.4429 1.00000
27 -5.4531 1.00000
28 -4.5534 1.00000
29 -1.0973 -0.00000
30 -0.5765 -0.00000
31 -0.3535 -0.00000
32 -0.3134 -0.00000
33 -0.0909 -0.00000
34 0.0209 -0.00000
35 0.0874 -0.00000
36 0.1648 -0.00000
37 0.2119 -0.00000
38 0.2402 -0.00000
39 0.2929 -0.00000
40 0.3231 -0.00000
41 0.3619 -0.00000
42 0.4030 -0.00000
43 0.4070 -0.00000
44 0.4878 -0.00000
45 0.5101 -0.00000
46 0.5256 -0.00000
47 0.5721 -0.00000
48 0.5876 -0.00000
49 0.6104 -0.00000
50 0.6260 -0.00000
51 0.6673 -0.00000
52 0.6795 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5101 1.00000
2 -24.9226 1.00000
3 -24.8677 1.00000
4 -18.5847 1.00000
5 -17.3009 1.00000
6 -16.7949 1.00000
7 -16.5284 1.00000
8 -13.6569 1.00000
9 -13.1119 1.00000
10 -11.9364 1.00000
11 -11.6616 1.00000
12 -11.0239 1.00000
13 -10.9653 1.00000
14 -10.8769 1.00000
15 -10.7960 1.00000
16 -10.6601 1.00000
17 -10.6186 1.00000
18 -10.3423 1.00000
19 -10.1453 1.00000
20 -8.0840 1.00000
21 -7.6030 1.00000
22 -7.2796 1.00000
23 -7.1410 1.00000
24 -6.8435 1.00000
25 -6.8182 1.00000
26 -6.3837 1.00000
27 -2.9394 -0.00000
28 -2.8625 -0.00000
29 -0.8127 -0.00000
30 -0.4820 -0.00000
31 -0.2475 -0.00000
32 -0.1780 -0.00000
33 -0.0462 -0.00000
34 0.1095 -0.00000
35 0.1848 -0.00000
36 0.2030 -0.00000
37 0.2779 -0.00000
38 0.2864 -0.00000
39 0.3497 -0.00000
40 0.3878 -0.00000
41 0.4307 -0.00000
42 0.4468 -0.00000
43 0.4650 -0.00000
44 0.5199 -0.00000
45 0.5365 -0.00000
46 0.5601 -0.00000
47 0.6059 -0.00000
48 0.6177 -0.00000
49 0.6578 -0.00000
50 0.6892 -0.00000
51 0.6956 -0.00000
52 0.7295 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.688 27.476 0.001 0.002 0.001 0.001 0.004 0.002
27.476 38.349 0.001 0.003 0.002 0.002 0.005 0.003
0.001 0.001 4.367 0.003 -0.000 8.147 0.005 -0.000
0.002 0.003 0.003 4.369 0.000 0.005 8.151 0.000
0.001 0.002 -0.000 0.000 4.366 -0.000 0.000 8.145
0.001 0.002 8.147 0.005 -0.000 15.210 0.009 -0.000
0.004 0.005 0.005 8.151 0.000 0.009 15.217 0.000
0.002 0.003 -0.000 0.000 8.145 -0.000 0.000 15.205
pseudopotential strength for first ion, spin component: 2
19.618 27.379 -0.012 -0.019 -0.001 -0.022 -0.035 -0.002
27.379 38.216 -0.016 -0.026 -0.002 -0.030 -0.049 -0.003
-0.012 -0.016 4.339 -0.005 -0.001 8.096 -0.010 -0.003
-0.019 -0.026 -0.005 4.333 -0.001 -0.010 8.084 -0.002
-0.001 -0.002 -0.001 -0.001 4.342 -0.003 -0.002 8.100
-0.022 -0.030 8.096 -0.010 -0.003 15.114 -0.017 -0.005
-0.035 -0.049 -0.010 8.084 -0.002 -0.017 15.093 -0.003
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total augmentation occupancy for first ion, spin component: 1
10.250 -5.354 -1.659 -2.540 -0.101 0.603 0.913 0.030
-5.354 3.119 1.124 1.706 0.057 -0.360 -0.539 -0.013
-1.659 1.124 5.075 -1.085 -0.373 -1.620 0.442 0.162
-2.540 1.706 -1.085 3.387 -0.310 0.442 -0.944 0.117
-0.101 0.057 -0.373 -0.310 5.449 0.161 0.117 -1.765
0.603 -0.360 -1.620 0.442 0.161 0.548 -0.161 -0.063
0.913 -0.539 0.442 -0.944 0.117 -0.161 0.299 -0.042
0.030 -0.013 0.162 0.117 -1.765 -0.063 -0.042 0.597
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 1592.09938 1404.45318 247.59120 172.56268 -410.82514 -287.98909
Hartree 2095.99328 1947.98430 1109.96150 93.68679 -330.82270 -233.88577
E(xc) -214.35117 -214.23669 -215.07277 0.35549 -0.01013 0.09289
Local -4242.87387 -3908.37309 -1943.00906 -256.37567 738.08238 518.81323
n-local -86.56056 -90.30280 -95.71737 0.94422 -1.66567 -3.63416
augment 13.43943 14.23972 16.02517 -0.32152 0.30175 0.99587
Kinetic 838.07956 842.16336 875.87903 -10.66520 4.84739 5.47908
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2298075 -3.1278556 -3.3981638 0.1867897 -0.0921395 -0.1279499
in kB -0.4312270 -0.4176149 -0.4537051 0.0249392 -0.0123020 -0.0170832
external PRESSURE = -0.4341824 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.312E+02 -.589E+02 -.125E+03 0.310E+02 0.596E+02 0.126E+03 0.186E+00 -.663E+00 -.757E+00 -.483E-03 0.430E-02 -.487E-02
0.495E+02 0.115E+03 0.108E+02 -.495E+02 -.118E+03 -.946E+01 -.107E+00 0.281E+01 -.142E+01 0.650E-03 -.250E-03 0.150E-04
-.300E+02 -.790E+02 -.281E+02 0.307E+02 0.806E+02 0.284E+02 -.579E+00 -.147E+01 -.210E+00 0.674E-03 0.663E-04 -.731E-04
0.154E+03 0.115E+03 -.782E+02 -.160E+03 -.117E+03 0.801E+02 0.607E+01 0.241E+01 -.194E+01 -.745E-02 0.436E-04 0.128E-02
-.173E+03 -.108E+03 0.534E+02 0.178E+03 0.113E+03 -.554E+02 -.464E+01 -.468E+01 0.193E+01 -.463E-02 -.581E-02 0.930E-03
0.136E+03 -.156E+03 -.188E+02 -.141E+03 0.161E+03 0.204E+02 0.452E+01 -.496E+01 -.162E+01 0.185E-03 -.130E-02 -.127E-02
0.344E+02 0.246E+02 0.391E+02 -.378E+02 -.266E+02 -.433E+02 0.337E+01 0.205E+01 0.421E+01 0.790E-04 0.411E-04 -.246E-04
0.530E+01 -.521E+02 0.264E+02 -.591E+01 0.567E+02 -.293E+02 0.607E+00 -.459E+01 0.287E+01 0.172E-03 0.225E-03 -.810E-04
-.303E+02 -.930E+01 -.466E+02 0.335E+02 0.964E+01 0.512E+02 -.319E+01 -.333E+00 -.460E+01 0.238E-03 0.106E-03 0.119E-03
0.119E+02 0.752E+02 -.312E+02 -.114E+02 -.805E+02 0.331E+02 -.457E+00 0.533E+01 -.191E+01 -.692E-03 -.675E-03 0.629E-03
0.419E+02 -.169E+02 -.633E+02 -.438E+02 0.201E+02 0.674E+02 0.191E+01 -.315E+01 -.414E+01 -.704E-03 0.586E-03 0.161E-03
0.639E+02 0.214E+02 0.382E+02 -.676E+02 -.213E+02 -.424E+02 0.370E+01 -.888E-01 0.419E+01 -.849E-03 -.158E-04 -.527E-03
-.802E+02 0.150E+02 0.106E+02 0.853E+02 -.173E+02 -.109E+02 -.514E+01 0.232E+01 0.365E+00 -.728E-04 -.122E-02 0.269E-03
-.126E+02 -.387E+02 0.667E+02 0.113E+02 0.410E+02 -.716E+02 0.129E+01 -.228E+01 0.494E+01 -.166E-04 -.201E-04 -.863E-03
-.306E+02 -.605E+02 -.386E+02 0.308E+02 0.645E+02 0.424E+02 -.205E+00 -.402E+01 -.382E+01 -.318E-03 0.237E-03 0.444E-03
0.785E+02 0.392E+00 0.382E+01 -.837E+02 -.233E+01 -.413E+01 0.524E+01 0.193E+01 0.307E+00 0.116E-03 0.617E-03 -.891E-04
0.890E+01 -.456E+02 -.629E+02 -.797E+01 0.474E+02 0.681E+02 -.925E+00 -.181E+01 -.520E+01 -.418E-03 -.331E-03 -.728E-03
0.118E+02 -.695E+02 0.395E+02 -.113E+02 0.738E+02 -.430E+02 -.485E+00 -.438E+01 0.352E+01 -.305E-03 -.628E-03 0.301E-03
-.862E+02 0.189E+03 -.378E+02 0.113E+03 -.210E+03 0.304E+02 -.268E+02 0.208E+02 0.733E+01 0.175E-02 0.738E-02 -.446E-02
-.147E+03 0.131E+03 0.415E+02 0.151E+03 -.165E+03 -.476E+02 -.422E+01 0.338E+02 0.608E+01 -.673E-02 0.759E-03 -.557E-02
0.499E+02 -.426E+02 0.161E+03 -.449E+02 0.313E+02 -.190E+03 -.507E+01 0.113E+02 0.297E+02 -.760E-02 0.343E-03 -.126E-02
-----------------------------------------------------------------------------------------------
0.249E+02 -.504E+02 -.398E+02 -.711E-14 0.604E-13 0.000E+00 -.249E+02 0.504E+02 0.398E+02 -.264E-01 0.446E-02 -.157E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.38731 9.68260 10.77014 -0.012184 -0.040382 0.040150
23.59465 9.89704 9.28642 -0.050795 -0.076245 -0.073397
24.16189 11.01706 9.65314 0.032116 0.051294 0.019462
4.62131 7.71808 11.47469 0.012766 0.013153 -0.005483
8.75203 10.49136 9.66759 0.026250 0.052567 -0.019015
4.40418 11.53633 10.20614 0.020892 -0.008828 -0.018749
22.95824 9.52472 8.48498 0.024630 0.017828 0.050351
24.04320 11.94837 9.07683 -0.001271 -0.001852 -0.001387
24.78631 11.08990 10.55048 -0.002015 0.004574 0.011134
4.70859 6.68711 11.84593 -0.027792 0.005160 0.001832
4.24852 8.35637 12.29473 0.007491 -0.014704 0.001391
3.89282 7.74087 10.64707 0.015619 0.007234 0.003169
9.75286 10.03883 9.59720 -0.039878 0.010955 0.000397
8.49474 10.94172 8.69387 -0.008057 -0.016364 0.039122
8.78028 11.28725 10.43292 0.004217 -0.022276 -0.031082
3.37311 11.15016 10.14803 0.039511 -0.006961 -0.004676
4.59484 11.88519 11.23549 0.005476 -0.009507 -0.020100
4.50100 12.39133 9.51886 -0.005434 -0.024138 0.020545
5.91351 8.12243 11.02595 -0.014262 -0.020079 0.011058
7.82770 9.45847 10.00530 0.024605 0.003302 -0.015470
5.32832 10.52088 9.80520 -0.051887 0.075269 -0.009254
-----------------------------------------------------------------------------------
total drift: -0.028237 0.008470 -0.029697
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.3186746504 eV
energy without entropy= -112.3244725558 energy(sigma->0) = -112.32060729
d Force = 0.1854787E-03[ 0.813E-04, 0.290E-03] d Energy = 0.1988367E-03-0.134E-04
d Force =-0.1903073E+00[-0.186E+00,-0.194E+00] d Ewald =-0.1903063E+00-0.103E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 128( 1) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.2392626E-04 (-0.2652382E-02)
number of electron 54.0000002 magnetization 1.9999991
augmentation part 2.4492276 magnetization 0.0646002
free energy = -0.112318698390E+03 energy without entropy= -0.112324496295E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 128( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.4711174E-04 (-0.6337100E-04)
number of electron 54.0000002 magnetization 1.9999991
augmentation part 2.4493916 magnetization 0.0645927
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8783
0.8783
free energy = -0.112318745502E+03 energy without entropy= -0.112324543407E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 128( 3) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.5865141E-05 (-0.2094928E-05)
number of electron 54.0000002 magnetization 1.9999991
augmentation part 2.4493916 magnetization 0.0645927
free energy = -0.112318751367E+03 energy without entropy= -0.112324549272E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.0271 2 -59.0248 3 -58.9059 4 -59.6611 5 -59.6277
6 -59.7705 7 -42.8047 8 -42.3549 9 -42.3324 10 -41.9083
11 -41.9799 12 -41.8821 13 -41.8589 14 -41.8261 15 -41.9283
16 -41.9944 17 -42.0661 18 -41.9868 19 -80.4734 20 -80.4911
21 -80.5967
E-fermi : -4.3848 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 -25.6240 1.00000
2 -25.0387 1.00000
3 -24.9735 1.00000
4 -18.9808 1.00000
5 -17.3364 1.00000
6 -16.8254 1.00000
7 -16.5544 1.00000
8 -14.1347 1.00000
9 -13.2311 1.00000
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12 -11.2819 1.00000
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14 -10.9046 1.00000
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18 -10.4646 1.00000
19 -10.3672 1.00000
20 -8.3867 1.00000
21 -7.6780 1.00000
22 -7.4239 1.00000
23 -7.2298 1.00000
24 -7.0445 1.00000
25 -6.9276 1.00000
26 -6.4435 1.00000
27 -5.4556 1.00000
28 -4.5531 1.00000
29 -1.0989 -0.00000
30 -0.5765 -0.00000
31 -0.3544 -0.00000
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35 0.0861 -0.00000
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46 0.5282 -0.00000
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48 0.5890 -0.00000
49 0.6103 -0.00000
50 0.6269 -0.00000
51 0.6665 -0.00000
52 0.6811 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5107 1.00000
2 -24.9242 1.00000
3 -24.8665 1.00000
4 -18.5837 1.00000
5 -17.3005 1.00000
6 -16.7956 1.00000
7 -16.5272 1.00000
8 -13.6579 1.00000
9 -13.1117 1.00000
10 -11.9372 1.00000
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12 -11.0239 1.00000
13 -10.9656 1.00000
14 -10.8770 1.00000
15 -10.7955 1.00000
16 -10.6591 1.00000
17 -10.6186 1.00000
18 -10.3411 1.00000
19 -10.1444 1.00000
20 -8.0846 1.00000
21 -7.6037 1.00000
22 -7.2807 1.00000
23 -7.1419 1.00000
24 -6.8424 1.00000
25 -6.8189 1.00000
26 -6.3842 1.00000
27 -2.9412 -0.00000
28 -2.8622 -0.00000
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48 0.6190 -0.00000
49 0.6574 -0.00000
50 0.6891 -0.00000
51 0.6947 -0.00000
52 0.7294 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.688 27.476 0.001 0.002 0.001 0.001 0.004 0.002
27.476 38.349 0.001 0.003 0.002 0.002 0.005 0.003
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0.001 0.002 8.147 0.005 -0.000 15.210 0.009 -0.000
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pseudopotential strength for first ion, spin component: 2
19.618 27.379 -0.012 -0.019 -0.001 -0.022 -0.035 -0.002
27.379 38.216 -0.016 -0.026 -0.002 -0.030 -0.049 -0.003
-0.012 -0.016 4.339 -0.005 -0.001 8.096 -0.010 -0.003
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total augmentation occupancy for first ion, spin component: 1
10.255 -5.357 -1.658 -2.543 -0.102 0.602 0.914 0.030
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-1.658 1.123 5.076 -1.085 -0.374 -1.620 0.442 0.162
-2.543 1.708 -1.085 3.388 -0.309 0.442 -0.944 0.117
-0.102 0.057 -0.374 -0.309 5.451 0.162 0.117 -1.766
0.602 -0.360 -1.620 0.442 0.162 0.548 -0.161 -0.063
0.914 -0.540 0.442 -0.944 0.117 -0.161 0.299 -0.042
0.030 -0.013 0.162 0.117 -1.766 -0.063 -0.042 0.598
total augmentation occupancy for first ion, spin component: 2
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-0.000 -0.002 0.001 0.000 -0.048 -0.002 -0.001 0.018
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1592.16679 1404.50854 247.54050 172.46204 -410.99257 -288.07608
Hartree 2096.09032 1948.01967 1109.92673 93.67965 -330.89144 -233.95134
E(xc) -214.34867 -214.23395 -215.07010 0.35511 -0.01046 0.09254
Local -4243.04688 -3908.46243 -1942.92008 -256.28759 738.29577 518.96062
n-local -86.55324 -90.29407 -95.71193 0.94221 -1.66670 -3.63378
augment 13.44069 14.24091 16.02671 -0.32049 0.30242 0.99634
Kinetic 838.06896 842.14009 875.87290 -10.64148 4.85880 5.49039
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2378841 -3.1370972 -3.3911268 0.1894606 -0.1041892 -0.1213120
in kB -0.4323054 -0.4188488 -0.4527655 0.0252958 -0.0139108 -0.0161969
external PRESSURE = -0.4346399 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.313E+02 -.589E+02 -.125E+03 0.311E+02 0.595E+02 0.126E+03 0.198E+00 -.657E+00 -.756E+00 -.503E-02 -.150E-02 0.827E-03
0.495E+02 0.115E+03 0.107E+02 -.494E+02 -.118E+03 -.940E+01 -.105E+00 0.282E+01 -.142E+01 0.128E-02 0.266E-02 -.127E-02
-.300E+02 -.790E+02 -.281E+02 0.306E+02 0.805E+02 0.283E+02 -.579E+00 -.148E+01 -.208E+00 -.189E-03 -.426E-03 -.266E-02
0.154E+03 0.115E+03 -.782E+02 -.160E+03 -.117E+03 0.801E+02 0.606E+01 0.241E+01 -.194E+01 0.476E-02 -.674E-03 -.786E-03
-.173E+03 -.108E+03 0.535E+02 0.177E+03 0.113E+03 -.554E+02 -.464E+01 -.468E+01 0.193E+01 0.667E-02 0.365E-02 -.144E-02
0.136E+03 -.156E+03 -.188E+02 -.141E+03 0.161E+03 0.204E+02 0.452E+01 -.496E+01 -.162E+01 -.646E-02 0.232E-02 0.106E-03
0.344E+02 0.245E+02 0.391E+02 -.378E+02 -.266E+02 -.433E+02 0.337E+01 0.205E+01 0.421E+01 0.536E-04 0.390E-03 -.241E-03
0.529E+01 -.521E+02 0.264E+02 -.590E+01 0.567E+02 -.293E+02 0.606E+00 -.459E+01 0.287E+01 0.111E-03 -.752E-04 -.252E-03
-.304E+02 -.930E+01 -.466E+02 0.336E+02 0.963E+01 0.512E+02 -.320E+01 -.333E+00 -.460E+01 0.308E-03 0.134E-03 0.459E-04
0.119E+02 0.752E+02 -.312E+02 -.114E+02 -.805E+02 0.331E+02 -.458E+00 0.533E+01 -.191E+01 0.587E-03 0.280E-03 0.175E-03
0.419E+02 -.169E+02 -.633E+02 -.438E+02 0.200E+02 0.674E+02 0.191E+01 -.315E+01 -.414E+01 0.782E-03 -.659E-04 -.414E-03
0.639E+02 0.214E+02 0.382E+02 -.676E+02 -.213E+02 -.424E+02 0.369E+01 -.904E-01 0.419E+01 0.760E-03 -.503E-03 -.241E-03
-.802E+02 0.150E+02 0.106E+02 0.853E+02 -.173E+02 -.110E+02 -.514E+01 0.232E+01 0.370E+00 -.182E-03 0.188E-03 0.347E-03
-.125E+02 -.387E+02 0.667E+02 0.112E+02 0.410E+02 -.716E+02 0.129E+01 -.228E+01 0.494E+01 0.175E-02 0.437E-03 -.288E-03
-.306E+02 -.605E+02 -.386E+02 0.308E+02 0.645E+02 0.424E+02 -.204E+00 -.401E+01 -.382E+01 0.983E-03 0.104E-03 -.565E-03
0.785E+02 0.419E+00 0.383E+01 -.837E+02 -.236E+01 -.414E+01 0.524E+01 0.194E+01 0.307E+00 -.564E-03 0.128E-02 0.853E-04
0.893E+01 -.456E+02 -.629E+02 -.800E+01 0.474E+02 0.681E+02 -.922E+00 -.181E+01 -.520E+01 -.127E-02 0.175E-03 -.414E-03
0.118E+02 -.695E+02 0.395E+02 -.113E+02 0.738E+02 -.430E+02 -.482E+00 -.438E+01 0.352E+01 -.121E-02 -.111E-04 0.462E-03
-.861E+02 0.189E+03 -.378E+02 0.113E+03 -.210E+03 0.304E+02 -.268E+02 0.208E+02 0.734E+01 0.128E-02 -.674E-02 0.651E-03
-.147E+03 0.131E+03 0.414E+02 0.151E+03 -.165E+03 -.474E+02 -.425E+01 0.339E+02 0.606E+01 -.168E-01 0.194E-01 -.170E-01
0.498E+02 -.427E+02 0.161E+03 -.447E+02 0.315E+02 -.190E+03 -.507E+01 0.113E+02 0.297E+02 -.301E-01 -.350E-02 -.362E-02
-----------------------------------------------------------------------------------------------
0.250E+02 -.504E+02 -.398E+02 0.000E+00 -.391E-13 -.284E-13 -.249E+02 0.504E+02 0.398E+02 -.425E-01 0.175E-01 -.265E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.38787 9.68255 10.77034 -0.010703 -0.043987 0.041366
23.59468 9.89670 9.28678 -0.046969 -0.060488 -0.074991
24.16183 11.01716 9.65323 0.024531 0.035445 0.014160
4.62087 7.71845 11.47469 0.009814 0.012637 -0.008203
8.75174 10.49137 9.66757 0.023669 0.052836 -0.019457
4.40475 11.53610 10.20607 0.019573 -0.010370 -0.020534
22.95844 9.52463 8.48501 0.024419 0.017329 0.051771
24.04332 11.94842 9.07703 -0.003326 -0.000223 -0.004194
24.78625 11.08984 10.55027 0.001795 0.005905 0.017956
4.70833 6.68717 11.84523 -0.030507 0.007418 0.002199
4.24806 8.35639 12.29514 0.008548 -0.016244 -0.001353
3.89231 7.74160 10.64692 0.017362 0.007846 0.006755
9.75305 10.03974 9.59635 -0.043828 0.011632 0.000640
8.49309 10.94153 8.69396 -0.007264 -0.017601 0.042334
8.77978 11.28734 10.43308 0.003477 -0.025324 -0.034380
3.37386 11.14939 10.14793 0.040432 -0.007389 -0.005398
4.59494 11.88516 11.23538 0.006591 -0.009303 -0.019222
4.50104 12.39109 9.51874 -0.004827 -0.024135 0.020130
5.91320 8.12270 11.02594 -0.018451 -0.017830 0.012378
7.82846 9.45757 10.00602 0.032970 0.000107 -0.010460
5.32956 10.52119 9.80531 -0.047309 0.081740 -0.011496
-----------------------------------------------------------------------------------
total drift: -0.020398 0.004353 -0.026474
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.3187513670 eV
energy without entropy= -112.3245492723 energy(sigma->0) = -112.32068400
d Force = 0.3813676E-04[ 0.446E-04, 0.317E-04] d Energy = 0.7671654E-04-0.386E-04
d Force =-0.7206470E-01[-0.715E-01,-0.727E-01] d Ewald =-0.7206463E-01-0.624E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 129( 1) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) : 0.1315605E-03 (-0.1049042E-01)
number of electron 53.9999994 magnetization 1.9999991
augmentation part 2.4489257 magnetization 0.0645717
free energy = -0.112318613941E+03 energy without entropy= -0.112324411847E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 129( 2) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1683231E-03 (-0.2323844E-03)
number of electron 53.9999994 magnetization 1.9999991
augmentation part 2.4491706 magnetization 0.0645554
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9137
0.9137
free energy = -0.112318782264E+03 energy without entropy= -0.112324580170E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 129( 3) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.2142184E-05 (-0.6735705E-05)
number of electron 53.9999994 magnetization 1.9999991
augmentation part 2.4491706 magnetization 0.0645554
free energy = -0.112318784407E+03 energy without entropy= -0.112324582312E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.0261 2 -59.0264 3 -58.9056 4 -59.6628 5 -59.6283
6 -59.7706 7 -42.8030 8 -42.3575 9 -42.3356 10 -41.9064
11 -41.9799 12 -41.8811 13 -41.8566 14 -41.8243 15 -41.9256
16 -41.9933 17 -42.0670 18 -41.9872 19 -80.4723 20 -80.4913
21 -80.5985
E-fermi : -4.3839 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 -25.6242 1.00000
2 -25.0393 1.00000
3 -24.9718 1.00000
4 -18.9786 1.00000
5 -17.3355 1.00000
6 -16.8262 1.00000
7 -16.5525 1.00000
8 -14.1367 1.00000
9 -13.2304 1.00000
10 -12.0091 1.00000
11 -11.7306 1.00000
12 -11.2825 1.00000
13 -11.1265 1.00000
14 -10.9041 1.00000
15 -10.8320 1.00000
16 -10.6781 1.00000
17 -10.6430 1.00000
18 -10.4622 1.00000
19 -10.3652 1.00000
20 -8.3871 1.00000
21 -7.6790 1.00000
22 -7.4247 1.00000
23 -7.2317 1.00000
24 -7.0428 1.00000
25 -6.9276 1.00000
26 -6.4441 1.00000
27 -5.4605 1.00000
28 -4.5522 1.00000
29 -1.1019 -0.00000
30 -0.5771 -0.00000
31 -0.3540 -0.00000
32 -0.3141 -0.00000
33 -0.0904 -0.00000
34 0.0199 -0.00000
35 0.0876 -0.00000
36 0.1642 -0.00000
37 0.2121 -0.00000
38 0.2398 -0.00000
39 0.2922 -0.00000
40 0.3219 -0.00000
41 0.3607 -0.00000
42 0.4022 -0.00000
43 0.4074 -0.00000
44 0.4871 -0.00000
45 0.5105 -0.00000
46 0.5282 -0.00000
47 0.5710 -0.00000
48 0.5884 -0.00000
49 0.6090 -0.00000
50 0.6278 -0.00000
51 0.6663 -0.00000
52 0.6810 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5108 1.00000
2 -24.9249 1.00000
3 -24.8648 1.00000
4 -18.5818 1.00000
5 -17.2996 1.00000
6 -16.7964 1.00000
7 -16.5253 1.00000
8 -13.6598 1.00000
9 -13.1109 1.00000
10 -11.9380 1.00000
11 -11.6593 1.00000
12 -11.0236 1.00000
13 -10.9660 1.00000
14 -10.8766 1.00000
15 -10.7949 1.00000
16 -10.6579 1.00000
17 -10.6179 1.00000
18 -10.3390 1.00000
19 -10.1427 1.00000
20 -8.0853 1.00000
21 -7.6047 1.00000
22 -7.2820 1.00000
23 -7.1431 1.00000
24 -6.8405 1.00000
25 -6.8192 1.00000
26 -6.3847 1.00000
27 -2.9444 -0.00000
28 -2.8612 -0.00000
29 -0.8168 -0.00000
30 -0.4838 -0.00000
31 -0.2477 -0.00000
32 -0.1772 -0.00000
33 -0.0462 -0.00000
34 0.1086 -0.00000
35 0.1843 -0.00000
36 0.2042 -0.00000
37 0.2775 -0.00000
38 0.2880 -0.00000
39 0.3486 -0.00000
40 0.3883 -0.00000
41 0.4306 -0.00000
42 0.4476 -0.00000
43 0.4653 -0.00000
44 0.5182 -0.00000
45 0.5374 -0.00000
46 0.5594 -0.00000
47 0.6067 -0.00000
48 0.6193 -0.00000
49 0.6572 -0.00000
50 0.6894 -0.00000
51 0.6946 -0.00000
52 0.7294 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.688 27.476 0.001 0.002 0.001 0.002 0.004 0.002
27.476 38.349 0.001 0.003 0.002 0.002 0.005 0.003
0.001 0.001 4.367 0.003 -0.000 8.147 0.005 -0.000
0.002 0.003 0.003 4.369 0.000 0.005 8.151 0.000
0.001 0.002 -0.000 0.000 4.366 -0.000 0.000 8.145
0.002 0.002 8.147 0.005 -0.000 15.210 0.008 -0.000
0.004 0.005 0.005 8.151 0.000 0.008 15.217 0.000
0.002 0.003 -0.000 0.000 8.145 -0.000 0.000 15.205
pseudopotential strength for first ion, spin component: 2
19.618 27.379 -0.012 -0.019 -0.001 -0.022 -0.035 -0.002
27.379 38.215 -0.016 -0.026 -0.002 -0.030 -0.049 -0.003
-0.012 -0.016 4.339 -0.005 -0.001 8.096 -0.010 -0.003
-0.019 -0.026 -0.005 4.333 -0.001 -0.010 8.084 -0.002
-0.001 -0.002 -0.001 -0.001 4.342 -0.003 -0.002 8.100
-0.022 -0.030 8.096 -0.010 -0.003 15.114 -0.018 -0.005
-0.035 -0.049 -0.010 8.084 -0.002 -0.018 15.094 -0.003
-0.002 -0.003 -0.003 -0.002 8.100 -0.005 -0.003 15.123
total augmentation occupancy for first ion, spin component: 1
10.261 -5.361 -1.657 -2.544 -0.106 0.602 0.915 0.032
-5.361 3.123 1.122 1.709 0.060 -0.360 -0.540 -0.014
-1.657 1.122 5.079 -1.086 -0.374 -1.622 0.442 0.162
-2.544 1.709 -1.086 3.389 -0.307 0.443 -0.944 0.116
-0.106 0.060 -0.374 -0.307 5.454 0.162 0.116 -1.767
0.602 -0.360 -1.622 0.443 0.162 0.548 -0.161 -0.063
0.915 -0.540 0.442 -0.944 0.116 -0.161 0.299 -0.042
0.032 -0.014 0.162 0.116 -1.767 -0.063 -0.042 0.598
total augmentation occupancy for first ion, spin component: 2
0.599 -0.399 -0.011 -0.033 -0.007 -0.013 -0.018 -0.000
-0.399 0.365 0.158 0.275 0.031 -0.008 -0.015 -0.002
-0.011 0.158 0.267 0.255 0.025 -0.055 -0.009 0.001
-0.033 0.275 0.255 0.534 0.039 -0.010 -0.060 -0.000
-0.007 0.031 0.025 0.039 0.119 0.001 -0.001 -0.048
-0.013 -0.008 -0.055 -0.010 0.001 0.017 -0.004 -0.002
-0.018 -0.015 -0.009 -0.060 -0.001 -0.004 0.011 -0.001
-0.000 -0.002 0.001 -0.000 -0.048 -0.002 -0.001 0.018
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1592.30101 1404.61674 247.43865 172.25932 -411.32731 -288.24816
Hartree 2096.25794 1948.08549 1109.84627 93.68340 -331.03309 -234.07885
E(xc) -214.34457 -214.22914 -215.06562 0.35441 -0.01105 0.09178
Local -4243.36729 -3908.64555 -1942.73571 -256.13685 738.72595 519.24817
n-local -86.53118 -90.27560 -95.69898 0.93526 -1.66829 -3.63513
augment 13.44057 14.24118 16.02730 -0.31864 0.30396 0.99712
Kinetic 838.03874 842.09250 875.85054 -10.59630 4.88496 5.51256
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2606371 -3.1702383 -3.3933898 0.1805966 -0.1248686 -0.1125154
in kB -0.4353432 -0.4232737 -0.4530677 0.0241123 -0.0166718 -0.0150225
external PRESSURE = -0.4372282 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.314E+02 -.589E+02 -.125E+03 0.312E+02 0.595E+02 0.126E+03 0.207E+00 -.654E+00 -.743E+00 -.714E-02 -.252E-02 0.118E-02
0.494E+02 0.115E+03 0.106E+02 -.494E+02 -.118E+03 -.928E+01 -.102E+00 0.283E+01 -.142E+01 0.216E-02 0.561E-02 -.270E-02
-.299E+02 -.790E+02 -.280E+02 0.304E+02 0.805E+02 0.282E+02 -.580E+00 -.149E+01 -.208E+00 -.817E-03 -.983E-03 -.552E-02
0.154E+03 0.115E+03 -.782E+02 -.160E+03 -.117E+03 0.801E+02 0.606E+01 0.241E+01 -.195E+01 0.790E-02 -.250E-02 -.923E-04
-.173E+03 -.108E+03 0.536E+02 0.177E+03 0.113E+03 -.556E+02 -.463E+01 -.468E+01 0.194E+01 0.135E-01 0.449E-02 -.147E-02
0.136E+03 -.156E+03 -.187E+02 -.141E+03 0.161E+03 0.203E+02 0.453E+01 -.495E+01 -.162E+01 -.117E-01 0.445E-02 0.476E-03
0.344E+02 0.245E+02 0.392E+02 -.377E+02 -.265E+02 -.433E+02 0.336E+01 0.205E+01 0.422E+01 -.296E-04 0.788E-03 -.532E-03
0.528E+01 -.521E+02 0.264E+02 -.589E+01 0.567E+02 -.293E+02 0.604E+00 -.459E+01 0.287E+01 0.134E-03 -.155E-03 -.513E-03
-.304E+02 -.929E+01 -.466E+02 0.336E+02 0.963E+01 0.513E+02 -.320E+01 -.331E+00 -.461E+01 0.598E-03 0.258E-03 0.213E-03
0.119E+02 0.752E+02 -.311E+02 -.114E+02 -.805E+02 0.330E+02 -.461E+00 0.533E+01 -.190E+01 0.114E-02 0.103E-03 0.641E-03
0.418E+02 -.169E+02 -.633E+02 -.437E+02 0.200E+02 0.674E+02 0.191E+01 -.314E+01 -.414E+01 0.151E-02 -.137E-03 -.400E-03
0.639E+02 0.213E+02 0.382E+02 -.675E+02 -.212E+02 -.424E+02 0.369E+01 -.935E-01 0.419E+01 0.128E-02 -.124E-02 -.541E-03
-.802E+02 0.148E+02 0.107E+02 0.853E+02 -.171E+02 -.111E+02 -.515E+01 0.230E+01 0.378E+00 -.429E-03 0.652E-04 0.951E-03
-.124E+02 -.387E+02 0.667E+02 0.111E+02 0.410E+02 -.716E+02 0.131E+01 -.227E+01 0.493E+01 0.369E-02 0.706E-03 -.565E-03
-.305E+02 -.605E+02 -.386E+02 0.307E+02 0.645E+02 0.424E+02 -.202E+00 -.401E+01 -.382E+01 0.217E-02 -.319E-04 -.893E-03
0.785E+02 0.474E+00 0.384E+01 -.837E+02 -.243E+01 -.416E+01 0.524E+01 0.194E+01 0.307E+00 -.828E-03 0.271E-02 0.287E-03
0.899E+01 -.456E+02 -.629E+02 -.806E+01 0.474E+02 0.681E+02 -.917E+00 -.182E+01 -.520E+01 -.239E-02 0.299E-03 -.967E-03
0.119E+02 -.695E+02 0.395E+02 -.114E+02 0.738E+02 -.430E+02 -.476E+00 -.438E+01 0.352E+01 -.227E-02 -.140E-03 0.116E-02
-.858E+02 0.189E+03 -.378E+02 0.113E+03 -.210E+03 0.305E+02 -.267E+02 0.208E+02 0.735E+01 0.710E-02 -.132E-01 0.125E-02
-.147E+03 0.132E+03 0.411E+02 0.152E+03 -.166E+03 -.470E+02 -.433E+01 0.339E+02 0.600E+01 -.340E-01 0.388E-01 -.357E-01
0.495E+02 -.430E+02 0.161E+03 -.444E+02 0.318E+02 -.190E+03 -.511E+01 0.113E+02 0.297E+02 -.633E-01 -.802E-02 -.704E-02
-----------------------------------------------------------------------------------------------
0.250E+02 -.504E+02 -.398E+02 0.711E-14 -.178E-13 -.568E-13 -.250E+02 0.504E+02 0.398E+02 -.817E-01 0.294E-01 -.507E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.38898 9.68245 10.77074 -0.011372 -0.049033 0.047957
23.59472 9.89603 9.28750 -0.037397 -0.031327 -0.075435
24.16169 11.01735 9.65340 0.009830 0.002875 0.002664
4.61999 7.71918 11.47467 0.010920 0.009503 -0.014036
8.75117 10.49139 9.66752 0.023776 0.056143 -0.020246
4.40590 11.53563 10.20592 0.016118 -0.011647 -0.021836
22.95883 9.52445 8.48506 0.024898 0.016031 0.055045
24.04355 11.94852 9.07743 -0.006552 0.002413 -0.009378
24.78614 11.08970 10.54984 0.010269 0.008150 0.031914
4.70781 6.68729 11.84384 -0.034074 0.012236 0.003154
4.24715 8.35643 12.29595 0.013200 -0.020002 -0.007013
3.89130 7.74307 10.64664 0.023291 0.008417 0.014597
9.75345 10.04156 9.59464 -0.051682 0.013724 0.001636
8.48978 10.94115 8.69414 -0.003078 -0.020121 0.050531
8.77878 11.28751 10.43340 0.004213 -0.032244 -0.042160
3.37536 11.14785 10.14772 0.041795 -0.008534 -0.006178
4.59512 11.88509 11.23516 0.009576 -0.008686 -0.015926
4.50112 12.39061 9.51850 -0.003198 -0.023289 0.019122
5.91257 8.12324 11.02594 -0.023832 -0.023118 0.017698
7.82997 9.45576 10.00747 0.036712 0.010163 -0.014948
5.33203 10.52180 9.80552 -0.053413 0.088345 -0.017161
-----------------------------------------------------------------------------------
total drift: -0.023482 0.004359 -0.029600
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.3187844066 eV
energy without entropy= -112.3245823119 energy(sigma->0) = -112.32071704
d Force = 0.4020736E-04[-0.879E-05, 0.892E-04] d Energy = 0.3303960E-04 0.717E-05
d Force =-0.1405808E+00[-0.138E+00,-0.143E+00] d Ewald =-0.1405803E+00-0.481E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 130( 1) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1997929E-03 (-0.4860423E-03)
number of electron 53.9999993 magnetization 1.9999991
augmentation part 2.4492023 magnetization 0.0645666
free energy = -0.112318982057E+03 energy without entropy= -0.112324779963E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 130( 2) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1909058E-04 (-0.1294555E-04)
number of electron 53.9999993 magnetization 1.9999991
augmentation part 2.4491537 magnetization 0.0645731
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8703
0.8703
free energy = -0.112319001148E+03 energy without entropy= -0.112324799053E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 130( 3) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.3496210E-05 (-0.1136837E-05)
number of electron 53.9999993 magnetization 1.9999991
augmentation part 2.4491537 magnetization 0.0645731
free energy = -0.112319004644E+03 energy without entropy= -0.112324802549E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.0266 2 -59.0270 3 -58.9065 4 -59.6634 5 -59.6280
6 -59.7707 7 -42.8092 8 -42.3579 9 -42.3354 10 -41.9076
11 -41.9793 12 -41.8811 13 -41.8599 14 -41.8270 15 -41.9286
16 -41.9957 17 -42.0672 18 -41.9893 19 -80.4755 20 -80.4882
21 -80.5977
E-fermi : -4.3844 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 -25.6244 1.00000
2 -25.0406 1.00000
3 -24.9723 1.00000
4 -18.9770 1.00000
5 -17.3358 1.00000
6 -16.8261 1.00000
7 -16.5537 1.00000
8 -14.1399 1.00000
9 -13.2312 1.00000
10 -12.0100 1.00000
11 -11.7309 1.00000
12 -11.2824 1.00000
13 -11.1274 1.00000
14 -10.9059 1.00000
15 -10.8328 1.00000
16 -10.6797 1.00000
17 -10.6442 1.00000
18 -10.4626 1.00000
19 -10.3656 1.00000
20 -8.3869 1.00000
21 -7.6785 1.00000
22 -7.4239 1.00000
23 -7.2317 1.00000
24 -7.0414 1.00000
25 -6.9269 1.00000
26 -6.4440 1.00000
27 -5.4615 1.00000
28 -4.5528 1.00000
29 -1.1043 -0.00000
30 -0.5770 -0.00000
31 -0.3555 -0.00000
32 -0.3135 -0.00000
33 -0.0905 -0.00000
34 0.0194 -0.00000
35 0.0888 -0.00000
36 0.1649 -0.00000
37 0.2107 -0.00000
38 0.2398 -0.00000
39 0.2910 -0.00000
40 0.3233 -0.00000
41 0.3594 -0.00000
42 0.4032 -0.00000
43 0.4076 -0.00000
44 0.4881 -0.00000
45 0.5120 -0.00000
46 0.5302 -0.00000
47 0.5736 -0.00000
48 0.5908 -0.00000
49 0.6098 -0.00000
50 0.6286 -0.00000
51 0.6669 -0.00000
52 0.6827 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5109 1.00000
2 -24.9260 1.00000
3 -24.8655 1.00000
4 -18.5801 1.00000
5 -17.2998 1.00000
6 -16.7963 1.00000
7 -16.5264 1.00000
8 -13.6630 1.00000
9 -13.1117 1.00000
10 -11.9389 1.00000
11 -11.6596 1.00000
12 -11.0247 1.00000
13 -10.9660 1.00000
14 -10.8784 1.00000
15 -10.7956 1.00000
16 -10.6595 1.00000
17 -10.6190 1.00000
18 -10.3394 1.00000
19 -10.1435 1.00000
20 -8.0849 1.00000
21 -7.6041 1.00000
22 -7.2810 1.00000
23 -7.1431 1.00000
24 -6.8392 1.00000
25 -6.8186 1.00000
26 -6.3847 1.00000
27 -2.9443 -0.00000
28 -2.8618 -0.00000
29 -0.8192 -0.00000
30 -0.4846 -0.00000
31 -0.2477 -0.00000
32 -0.1822 -0.00000
33 -0.0469 -0.00000
34 0.1092 -0.00000
35 0.1825 -0.00000
36 0.2033 -0.00000
37 0.2778 -0.00000
38 0.2884 -0.00000
39 0.3496 -0.00000
40 0.3897 -0.00000
41 0.4327 -0.00000
42 0.4481 -0.00000
43 0.4663 -0.00000
44 0.5189 -0.00000
45 0.5376 -0.00000
46 0.5595 -0.00000
47 0.6083 -0.00000
48 0.6201 -0.00000
49 0.6584 -0.00000
50 0.6901 -0.00000
51 0.6954 -0.00000
52 0.7296 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.688 27.476 0.001 0.002 0.001 0.001 0.004 0.002
27.476 38.349 0.001 0.003 0.002 0.002 0.005 0.003
0.001 0.001 4.367 0.003 -0.000 8.147 0.005 -0.000
0.002 0.003 0.003 4.369 0.000 0.005 8.151 0.000
0.001 0.002 -0.000 0.000 4.366 -0.000 0.000 8.145
0.001 0.002 8.147 0.005 -0.000 15.210 0.008 -0.000
0.004 0.005 0.005 8.151 0.000 0.008 15.217 0.000
0.002 0.003 -0.000 0.000 8.145 -0.000 0.000 15.205
pseudopotential strength for first ion, spin component: 2
19.618 27.379 -0.012 -0.019 -0.001 -0.022 -0.035 -0.002
27.379 38.215 -0.016 -0.026 -0.002 -0.030 -0.049 -0.003
-0.012 -0.016 4.339 -0.005 -0.001 8.096 -0.010 -0.003
-0.019 -0.026 -0.005 4.333 -0.001 -0.010 8.084 -0.002
-0.001 -0.002 -0.001 -0.001 4.342 -0.003 -0.002 8.100
-0.022 -0.030 8.096 -0.010 -0.003 15.114 -0.018 -0.005
-0.035 -0.049 -0.010 8.084 -0.002 -0.018 15.093 -0.003
-0.002 -0.003 -0.003 -0.002 8.100 -0.005 -0.003 15.123
total augmentation occupancy for first ion, spin component: 1
10.253 -5.356 -1.661 -2.538 -0.110 0.604 0.913 0.033
-5.356 3.120 1.125 1.705 0.062 -0.361 -0.539 -0.014
-1.661 1.125 5.080 -1.085 -0.372 -1.622 0.442 0.161
-2.538 1.705 -1.085 3.386 -0.307 0.442 -0.943 0.116
-0.110 0.062 -0.372 -0.307 5.449 0.161 0.116 -1.765
0.604 -0.361 -1.622 0.442 0.161 0.549 -0.161 -0.063
0.913 -0.539 0.442 -0.943 0.116 -0.161 0.299 -0.042
0.033 -0.014 0.161 0.116 -1.765 -0.063 -0.042 0.597
total augmentation occupancy for first ion, spin component: 2
0.599 -0.399 -0.011 -0.033 -0.008 -0.013 -0.018 -0.000
-0.399 0.365 0.158 0.275 0.031 -0.008 -0.015 -0.002
-0.011 0.158 0.267 0.255 0.024 -0.055 -0.009 0.001
-0.033 0.275 0.255 0.534 0.039 -0.010 -0.060 0.000
-0.008 0.031 0.024 0.039 0.119 0.001 -0.001 -0.048
-0.013 -0.008 -0.055 -0.010 0.001 0.017 -0.004 -0.002
-0.018 -0.015 -0.009 -0.060 -0.001 -0.004 0.011 -0.001
-0.000 -0.002 0.001 0.000 -0.048 -0.002 -0.001 0.018
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1592.24573 1404.65495 247.46848 172.22281 -411.31681 -288.29484
Hartree 2096.23381 1948.10129 1109.83453 93.67301 -331.03871 -234.08877
E(xc) -214.34609 -214.23107 -215.06733 0.35374 -0.01114 0.09190
Local -4243.28726 -3908.70561 -1942.73989 -256.10803 738.71913 519.30246
n-local -86.55120 -90.28697 -95.71310 0.94398 -1.66627 -3.63868
augment 13.44062 14.24046 16.02663 -0.31870 0.30407 0.99747
Kinetic 838.06474 842.10935 875.86800 -10.59667 4.88567 5.51968
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2554987 -3.1734557 -3.3785196 0.1701357 -0.1240534 -0.1107826
in kB -0.4346572 -0.4237032 -0.4510823 0.0227156 -0.0165630 -0.0147911
external PRESSURE = -0.4364809 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.314E+02 -.589E+02 -.125E+03 0.312E+02 0.595E+02 0.126E+03 0.201E+00 -.641E+00 -.762E+00 -.273E-02 -.993E-03 -.765E-03
0.494E+02 0.115E+03 0.106E+02 -.493E+02 -.118E+03 -.923E+01 -.935E-01 0.283E+01 -.141E+01 0.211E-02 0.145E-02 0.229E-02
-.298E+02 -.789E+02 -.280E+02 0.304E+02 0.804E+02 0.282E+02 -.584E+00 -.149E+01 -.211E+00 -.821E-03 -.269E-02 -.651E-03
0.154E+03 0.115E+03 -.782E+02 -.160E+03 -.117E+03 0.801E+02 0.607E+01 0.241E+01 -.195E+01 0.206E-02 -.532E-04 -.468E-03
-.173E+03 -.108E+03 0.536E+02 0.177E+03 0.113E+03 -.556E+02 -.462E+01 -.469E+01 0.194E+01 0.841E-03 -.415E-03 0.261E-03
0.136E+03 -.156E+03 -.187E+02 -.141E+03 0.161E+03 0.203E+02 0.453E+01 -.495E+01 -.162E+01 -.194E-02 -.361E-03 0.100E-02
0.344E+02 0.245E+02 0.392E+02 -.378E+02 -.266E+02 -.434E+02 0.337E+01 0.205E+01 0.422E+01 -.136E-03 -.119E-03 -.209E-03
0.528E+01 -.521E+02 0.264E+02 -.589E+01 0.567E+02 -.293E+02 0.604E+00 -.459E+01 0.287E+01 0.574E-05 0.310E-04 -.168E-03
-.304E+02 -.929E+01 -.466E+02 0.336E+02 0.963E+01 0.513E+02 -.320E+01 -.331E+00 -.461E+01 0.413E-04 -.118E-03 -.458E-04
0.119E+02 0.752E+02 -.311E+02 -.114E+02 -.805E+02 0.330E+02 -.460E+00 0.533E+01 -.190E+01 0.443E-03 0.752E-04 0.697E-04
0.418E+02 -.169E+02 -.633E+02 -.437E+02 0.200E+02 0.674E+02 0.191E+01 -.314E+01 -.415E+01 0.367E-03 0.133E-03 -.163E-03
0.639E+02 0.213E+02 0.382E+02 -.676E+02 -.212E+02 -.424E+02 0.369E+01 -.943E-01 0.419E+01 0.285E-03 -.197E-03 -.339E-03
-.802E+02 0.148E+02 0.107E+02 0.853E+02 -.171E+02 -.111E+02 -.515E+01 0.231E+01 0.379E+00 0.499E-03 -.399E-03 0.156E-03
-.124E+02 -.387E+02 0.667E+02 0.110E+02 0.410E+02 -.716E+02 0.131E+01 -.227E+01 0.494E+01 0.504E-03 0.383E-03 -.906E-03
-.305E+02 -.605E+02 -.386E+02 0.307E+02 0.645E+02 0.424E+02 -.201E+00 -.401E+01 -.382E+01 0.196E-03 0.472E-03 0.491E-03
0.785E+02 0.489E+00 0.384E+01 -.837E+02 -.244E+01 -.416E+01 0.524E+01 0.194E+01 0.306E+00 -.688E-03 0.147E-03 0.693E-04
0.899E+01 -.456E+02 -.629E+02 -.807E+01 0.474E+02 0.681E+02 -.916E+00 -.182E+01 -.520E+01 -.275E-03 -.164E-03 0.256E-03
0.119E+02 -.695E+02 0.395E+02 -.114E+02 0.738E+02 -.430E+02 -.475E+00 -.438E+01 0.352E+01 -.319E-03 0.237E-03 -.197E-03
-.858E+02 0.189E+03 -.377E+02 0.113E+03 -.210E+03 0.304E+02 -.267E+02 0.208E+02 0.735E+01 0.365E-02 -.448E-04 -.266E-02
-.147E+03 0.132E+03 0.410E+02 0.152E+03 -.166E+03 -.470E+02 -.435E+01 0.339E+02 0.599E+01 -.155E-01 0.592E-02 -.203E-02
0.493E+02 -.429E+02 0.161E+03 -.442E+02 0.318E+02 -.190E+03 -.516E+01 0.113E+02 0.297E+02 0.130E-03 -.167E-01 0.288E-02
-----------------------------------------------------------------------------------------------
0.250E+02 -.504E+02 -.398E+02 -.639E-13 0.249E-13 -.284E-13 -.250E+02 0.504E+02 0.398E+02 -.113E-01 -.134E-01 -.113E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.38912 9.68222 10.77102 -0.009149 -0.040435 0.037918
23.59456 9.89578 9.28729 -0.014305 -0.003990 -0.051939
24.16171 11.01740 9.65344 -0.000178 -0.016816 -0.004369
4.61989 7.71935 11.47461 0.008677 0.005020 -0.010436
8.75117 10.49164 9.66742 0.019082 0.044940 -0.015285
4.40616 11.53550 10.20580 0.010250 -0.005581 -0.015895
22.95901 9.52449 8.48530 0.012987 0.009158 0.039784
24.04356 11.94854 9.07745 -0.006772 0.002187 -0.009377
24.78617 11.08972 10.54990 0.009794 0.007557 0.031404
4.70757 6.68736 11.84362 -0.034275 0.012956 0.002701
4.24705 8.35635 12.29606 0.013366 -0.019217 -0.007097
3.89123 7.74335 10.64665 0.021729 0.008895 0.012957
9.75329 10.04193 9.59436 -0.047651 0.013732 0.000807
8.48920 10.94099 8.69438 -0.004015 -0.015581 0.042827
8.77863 11.28740 10.43327 0.005213 -0.026586 -0.038119
3.37579 11.14755 10.14766 0.037914 -0.008745 -0.006173
4.59520 11.88505 11.23505 0.008812 -0.007746 -0.015869
4.50112 12.39043 9.51854 -0.003865 -0.018593 0.016498
5.91237 8.12323 11.02601 -0.021997 -0.021278 0.016349
7.83039 9.45550 10.00765 0.029515 0.008709 -0.010720
5.33222 10.52229 9.80548 -0.035133 0.071412 -0.015965
-----------------------------------------------------------------------------------
total drift: -0.022227 0.003180 -0.029186
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.3190046441 eV
energy without entropy= -112.3248025495 energy(sigma->0) = -112.32093728
d Force = 0.2005871E-03[ 0.177E-03, 0.224E-03] d Energy = 0.2202375E-03-0.197E-04
d Force =-0.1276359E-01[-0.128E-01,-0.127E-01] d Ewald =-0.1276359E-01-0.484E-08
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000220 1 .order -0.000201 -0.000224 -0.000177
(g-gl).g = 0.669E-03 g.g = 0.252E-02 gl.gl = 0.353E-02
g(Force) = 0.252E-02 g(Stress)= 0.000E+00 ortho =-0.884E-04
gamma = 0.18941
trial = 0.08944
opt step = 0.35774 (harmonic = 0.42317) maximal distance =0.00194343
next E = -112.319315 (d E = -0.00053)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 131( 1) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.2329110E-03 (-0.4495826E-02)
number of electron 53.9999990 magnetization 1.9999991
augmentation part 2.4495378 magnetization 0.0646249
free energy = -0.112319234059E+03 energy without entropy= -0.112325031964E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 131( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.7711795E-04 (-0.1174298E-03)
number of electron 53.9999990 magnetization 1.9999991
augmentation part 2.4494048 magnetization 0.0646584
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9147
0.9147
free energy = -0.112319311177E+03 energy without entropy= -0.112325109082E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 131( 3) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) : 0.9457368E-05 (-0.5219085E-05)
number of electron 53.9999990 magnetization 1.9999991
augmentation part 2.4494048 magnetization 0.0646584
free energy = -0.112319301720E+03 energy without entropy= -0.112325099625E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.0304 2 -59.0277 3 -58.9087 4 -59.6649 5 -59.6256
6 -59.7654 7 -42.8267 8 -42.3581 9 -42.3352 10 -41.9063
11 -41.9808 12 -41.8844 13 -41.8645 14 -41.8367 15 -41.9369
16 -41.9937 17 -42.0631 18 -41.9900 19 -80.4820 20 -80.4854
21 -80.5952
E-fermi : -4.3871 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 -25.6254 1.00000
2 -25.0446 1.00000
3 -24.9744 1.00000
4 -18.9711 1.00000
5 -17.3360 1.00000
6 -16.8239 1.00000
7 -16.5571 1.00000
8 -14.1495 1.00000
9 -13.2331 1.00000
10 -12.0119 1.00000
11 -11.7326 1.00000
12 -11.2815 1.00000
13 -11.1289 1.00000
14 -10.9092 1.00000
15 -10.8345 1.00000
16 -10.6834 1.00000
17 -10.6471 1.00000
18 -10.4634 1.00000
19 -10.3669 1.00000
20 -8.3854 1.00000
21 -7.6770 1.00000
22 -7.4199 1.00000
23 -7.2341 1.00000
24 -7.0371 1.00000
25 -6.9247 1.00000
26 -6.4441 1.00000
27 -5.4646 1.00000
28 -4.5554 1.00000
29 -1.1115 -0.00000
30 -0.5760 -0.00000
31 -0.3589 -0.00000
32 -0.3125 -0.00000
33 -0.0885 -0.00000
34 0.0179 -0.00000
35 0.0935 -0.00000
36 0.1610 -0.00000
37 0.2109 -0.00000
38 0.2362 -0.00000
39 0.2907 -0.00000
40 0.3227 -0.00000
41 0.3533 -0.00000
42 0.3992 -0.00000
43 0.4065 -0.00000
44 0.4897 -0.00000
45 0.5107 -0.00000
46 0.5266 -0.00000
47 0.5682 -0.00000
48 0.5881 -0.00000
49 0.6055 -0.00000
50 0.6303 -0.00000
51 0.6637 -0.00000
52 0.6813 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5118 1.00000
2 -24.9296 1.00000
3 -24.8678 1.00000
4 -18.5737 1.00000
5 -17.2999 1.00000
6 -16.7940 1.00000
7 -16.5298 1.00000
8 -13.6727 1.00000
9 -13.1134 1.00000
10 -11.9406 1.00000
11 -11.6612 1.00000
12 -11.0265 1.00000
13 -10.9655 1.00000
14 -10.8816 1.00000
15 -10.7972 1.00000
16 -10.6632 1.00000
17 -10.6219 1.00000
18 -10.3406 1.00000
19 -10.1455 1.00000
20 -8.0829 1.00000
21 -7.6023 1.00000
22 -7.2770 1.00000
23 -7.1451 1.00000
24 -6.8348 1.00000
25 -6.8167 1.00000
26 -6.3849 1.00000
27 -2.9452 -0.00000
28 -2.8656 -0.00000
29 -0.8262 -0.00000
30 -0.4824 -0.00000
31 -0.2471 -0.00000
32 -0.1806 -0.00000
33 -0.0448 -0.00000
34 0.1109 -0.00000
35 0.1802 -0.00000
36 0.2016 -0.00000
37 0.2785 -0.00000
38 0.2924 -0.00000
39 0.3500 -0.00000
40 0.3906 -0.00000
41 0.4348 -0.00000
42 0.4496 -0.00000
43 0.4668 -0.00000
44 0.5174 -0.00000
45 0.5364 -0.00000
46 0.5617 -0.00000
47 0.6110 -0.00000
48 0.6173 -0.00000
49 0.6574 -0.00000
50 0.6888 -0.00000
51 0.6950 -0.00000
52 0.7281 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.689 27.476 0.001 0.002 0.001 0.001 0.004 0.002
27.476 38.350 0.001 0.003 0.002 0.002 0.005 0.003
0.001 0.001 4.367 0.003 -0.000 8.147 0.005 -0.000
0.002 0.003 0.003 4.369 0.000 0.005 8.151 0.000
0.001 0.002 -0.000 0.000 4.365 -0.000 0.000 8.144
0.001 0.002 8.147 0.005 -0.000 15.210 0.008 -0.000
0.004 0.005 0.005 8.151 0.000 0.008 15.217 0.000
0.002 0.003 -0.000 0.000 8.144 -0.000 0.000 15.204
pseudopotential strength for first ion, spin component: 2
19.619 27.380 -0.012 -0.019 -0.001 -0.022 -0.035 -0.002
27.380 38.216 -0.016 -0.026 -0.002 -0.030 -0.049 -0.003
-0.012 -0.016 4.339 -0.005 -0.001 8.096 -0.010 -0.003
-0.019 -0.026 -0.005 4.333 -0.001 -0.010 8.084 -0.002
-0.001 -0.002 -0.001 -0.001 4.342 -0.003 -0.002 8.100
-0.022 -0.030 8.096 -0.010 -0.003 15.114 -0.018 -0.005
-0.035 -0.049 -0.010 8.084 -0.002 -0.018 15.093 -0.003
-0.002 -0.003 -0.003 -0.002 8.100 -0.005 -0.003 15.122
total augmentation occupancy for first ion, spin component: 1
10.232 -5.343 -1.671 -2.524 -0.110 0.608 0.907 0.033
-5.343 3.113 1.131 1.697 0.062 -0.363 -0.535 -0.015
-1.671 1.131 5.080 -1.082 -0.363 -1.622 0.441 0.158
-2.524 1.697 -1.082 3.377 -0.310 0.441 -0.940 0.117
-0.110 0.062 -0.363 -0.310 5.433 0.158 0.117 -1.759
0.608 -0.363 -1.622 0.441 0.158 0.549 -0.161 -0.061
0.907 -0.535 0.441 -0.940 0.117 -0.161 0.298 -0.042
0.033 -0.015 0.158 0.117 -1.759 -0.061 -0.042 0.595
total augmentation occupancy for first ion, spin component: 2
0.599 -0.399 -0.011 -0.033 -0.007 -0.013 -0.018 -0.000
-0.399 0.365 0.158 0.275 0.031 -0.008 -0.015 -0.002
-0.011 0.158 0.267 0.255 0.024 -0.055 -0.009 0.001
-0.033 0.275 0.255 0.534 0.039 -0.010 -0.060 0.000
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-0.013 -0.008 -0.055 -0.010 0.001 0.017 -0.004 -0.002
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-0.000 -0.002 0.001 0.000 -0.048 -0.002 -0.001 0.018
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1592.08190 1404.76792 247.55790 172.11277 -411.28478 -288.43418
Hartree 2096.18457 1948.16196 1109.81572 93.64308 -331.05841 -234.12131
E(xc) -214.35267 -214.23905 -215.07480 0.35173 -0.01167 0.09155
Local -4243.06757 -3908.89170 -1942.75634 -256.01322 738.70731 519.46694
n-local -86.60784 -90.31399 -95.75426 0.96845 -1.65944 -3.64812
augment 13.44247 14.23954 16.02597 -0.31833 0.30475 0.99825
Kinetic 838.14475 842.15822 875.91288 -10.59464 4.89461 5.53435
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2302258 -3.1729643 -3.3288033 0.1498534 -0.1076224 -0.1125124
in kB -0.4312829 -0.4236376 -0.4444444 0.0200076 -0.0143692 -0.0150221
external PRESSURE = -0.4331216 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.314E+02 -.589E+02 -.125E+03 0.312E+02 0.595E+02 0.126E+03 0.195E+00 -.607E+00 -.820E+00 -.290E-02 -.419E-02 -.105E-02
0.492E+02 0.115E+03 0.105E+02 -.491E+02 -.118E+03 -.907E+01 -.686E-01 0.286E+01 -.138E+01 0.456E-02 0.316E-02 0.635E-02
-.298E+02 -.788E+02 -.280E+02 0.303E+02 0.802E+02 0.282E+02 -.592E+00 -.151E+01 -.220E+00 -.364E-02 -.842E-02 -.208E-02
0.154E+03 0.115E+03 -.782E+02 -.160E+03 -.117E+03 0.801E+02 0.607E+01 0.240E+01 -.194E+01 0.677E-02 -.260E-02 0.662E-03
-.172E+03 -.108E+03 0.537E+02 0.177E+03 0.113E+03 -.556E+02 -.462E+01 -.471E+01 0.195E+01 0.368E-02 -.379E-02 0.272E-02
0.136E+03 -.156E+03 -.188E+02 -.141E+03 0.161E+03 0.204E+02 0.452E+01 -.494E+01 -.161E+01 -.294E-02 -.190E-02 0.318E-02
0.345E+02 0.246E+02 0.392E+02 -.379E+02 -.266E+02 -.435E+02 0.339E+01 0.206E+01 0.425E+01 -.697E-03 -.546E-03 -.669E-03
0.528E+01 -.521E+02 0.264E+02 -.589E+01 0.567E+02 -.293E+02 0.604E+00 -.459E+01 0.287E+01 -.274E-03 0.252E-03 -.638E-03
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0.119E+02 0.752E+02 -.310E+02 -.115E+02 -.805E+02 0.329E+02 -.458E+00 0.533E+01 -.190E+01 0.150E-02 0.180E-03 0.213E-03
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0.639E+02 0.213E+02 0.382E+02 -.676E+02 -.212E+02 -.424E+02 0.370E+01 -.956E-01 0.419E+01 0.994E-03 -.973E-03 -.541E-03
-.803E+02 0.148E+02 0.108E+02 0.854E+02 -.171E+02 -.112E+02 -.516E+01 0.231E+01 0.382E+00 0.115E-02 -.108E-02 0.687E-03
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0.903E+01 -.456E+02 -.629E+02 -.811E+01 0.475E+02 0.681E+02 -.913E+00 -.182E+01 -.520E+01 -.263E-03 -.608E-03 0.563E-03
0.120E+02 -.695E+02 0.395E+02 -.115E+02 0.739E+02 -.430E+02 -.472E+00 -.439E+01 0.352E+01 -.380E-03 0.386E-03 -.302E-03
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-.147E+03 0.132E+03 0.408E+02 0.152E+03 -.166E+03 -.467E+02 -.440E+01 0.339E+02 0.597E+01 -.397E-01 0.177E-01 -.681E-02
0.487E+02 -.428E+02 0.160E+03 -.434E+02 0.315E+02 -.190E+03 -.527E+01 0.113E+02 0.297E+02 0.296E-03 -.515E-01 0.926E-02
-----------------------------------------------------------------------------------------------
0.251E+02 -.504E+02 -.398E+02 0.000E+00 0.107E-13 -.284E-13 -.251E+02 0.505E+02 0.398E+02 -.135E-01 -.564E-01 0.576E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.38954 9.68154 10.77184 -0.007757 -0.017809 0.006181
23.59410 9.89503 9.28668 0.054931 0.081479 0.016574
24.16177 11.01753 9.65357 -0.028517 -0.075274 -0.022879
4.61958 7.71984 11.47442 -0.000010 -0.007347 -0.000002
8.75119 10.49238 9.66713 0.001883 0.011079 -0.002200
4.40695 11.53511 10.20544 -0.006165 0.009728 0.004814
22.95953 9.52461 8.48604 -0.023235 -0.011712 -0.006754
24.04360 11.94862 9.07753 -0.007237 0.001332 -0.009287
24.78625 11.08975 10.55010 0.007226 0.005769 0.028254
4.70686 6.68758 11.84295 -0.034980 0.013875 0.002321
4.24676 8.35611 12.29638 0.013307 -0.015911 -0.006804
3.89102 7.74421 10.64670 0.016877 0.010607 0.007626
9.75282 10.04304 9.59351 -0.031009 0.011521 -0.002063
8.48748 10.94054 8.69513 -0.007400 -0.001325 0.018453
8.77818 11.28707 10.43289 0.007217 -0.007287 -0.023466
3.37710 11.14665 10.14748 0.024967 -0.009812 -0.006339
4.59542 11.88490 11.23473 0.008090 -0.005029 -0.013881
4.50112 12.38988 9.51867 -0.004510 -0.003072 0.006897
5.91174 8.12321 11.02624 -0.008719 -0.021346 0.010343
7.83164 9.45471 10.00819 0.005277 0.015063 -0.000926
5.33279 10.52375 9.80537 0.019764 0.015470 -0.006861
-----------------------------------------------------------------------------------
total drift: -0.024259 -0.005184 -0.027235
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.3193017195 eV
energy without entropy= -112.3250996249 energy(sigma->0) = -112.32123435
d Force = 0.2991469E-03[ 0.676E-04, 0.531E-03] d Energy = 0.2970754E-03 0.207E-05
d Force =-0.3856217E-01[-0.388E-01,-0.384E-01] d Ewald =-0.3856204E-01-0.130E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 132( 1) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1392414E-03 (-0.4883851E-03)
number of electron 53.9999989 magnetization 1.9999991
augmentation part 2.4496965 magnetization 0.0646859
free energy = -0.112319450418E+03 energy without entropy= -0.112325248324E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 132( 2) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1390918E-04 (-0.1320413E-04)
number of electron 53.9999989 magnetization 1.9999991
augmentation part 2.4496584 magnetization 0.0646925
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8597
0.8597
free energy = -0.112319464328E+03 energy without entropy= -0.112325262233E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 132( 3) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.8553923E-05 (-0.8821912E-06)
number of electron 53.9999989 magnetization 1.9999991
augmentation part 2.4496584 magnetization 0.0646925
free energy = -0.112319472881E+03 energy without entropy= -0.112325270787E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.0324 2 -59.0259 3 -58.9085 4 -59.6652 5 -59.6234
6 -59.7631 7 -42.8219 8 -42.3544 9 -42.3309 10 -41.9089
11 -41.9818 12 -41.8857 13 -41.8678 14 -41.8387 15 -41.9398
16 -41.9939 17 -42.0624 18 -41.9891 19 -80.4844 20 -80.4840
21 -80.5947
E-fermi : -4.3878 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 -25.6257 1.00000
2 -25.0451 1.00000
3 -24.9755 1.00000
4 -18.9763 1.00000
5 -17.3368 1.00000
6 -16.8241 1.00000
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19 -10.3682 1.00000
20 -8.3855 1.00000
21 -7.6770 1.00000
22 -7.4195 1.00000
23 -7.2345 1.00000
24 -7.0409 1.00000
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26 -6.4444 1.00000
27 -5.4608 1.00000
28 -4.5562 1.00000
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48 0.5849 -0.00000
49 0.6057 -0.00000
50 0.6315 -0.00000
51 0.6576 -0.00000
52 0.6796 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5121 1.00000
2 -24.9299 1.00000
3 -24.8690 1.00000
4 -18.5788 1.00000
5 -17.3007 1.00000
6 -16.7941 1.00000
7 -16.5316 1.00000
8 -13.6679 1.00000
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14 -10.8823 1.00000
15 -10.7983 1.00000
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48 0.6223 -0.00000
49 0.6526 -0.00000
50 0.6863 -0.00000
51 0.6955 -0.00000
52 0.7248 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.689 27.477 0.001 0.002 0.001 0.001 0.004 0.002
27.477 38.350 0.001 0.003 0.002 0.002 0.005 0.003
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0.002 0.003 0.003 4.369 0.000 0.005 8.151 0.000
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0.004 0.005 0.005 8.151 0.000 0.008 15.217 0.000
0.002 0.003 -0.000 0.000 8.144 -0.000 0.000 15.204
pseudopotential strength for first ion, spin component: 2
19.619 27.380 -0.012 -0.019 -0.001 -0.022 -0.035 -0.002
27.380 38.216 -0.016 -0.026 -0.002 -0.030 -0.049 -0.003
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total augmentation occupancy for first ion, spin component: 1
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total augmentation occupancy for first ion, spin component: 2
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-0.000 -0.002 0.001 0.000 -0.048 -0.002 -0.001 0.018
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1592.06317 1404.93952 247.56339 172.24286 -411.23204 -288.48254
Hartree 2096.22222 1948.22183 1109.87310 93.65810 -331.08070 -234.13478
E(xc) -214.36051 -214.24699 -215.08272 0.35165 -0.01163 0.09176
Local -4243.08656 -3909.07831 -1942.82460 -256.13052 738.70006 519.52712
n-local -86.62992 -90.33011 -95.76800 0.97433 -1.65955 -3.64756
augment 13.44186 14.23782 16.02457 -0.31889 0.30500 0.99837
Kinetic 838.20213 842.20903 875.95676 -10.60496 4.89637 5.53037
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2034803 -3.1030644 -3.3133568 0.1725681 -0.0824997 -0.1172566
in kB -0.4277120 -0.4143050 -0.4423821 0.0230404 -0.0110149 -0.0156555
external PRESSURE = -0.4281330 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.314E+02 -.589E+02 -.125E+03 0.312E+02 0.595E+02 0.125E+03 0.195E+00 -.602E+00 -.836E+00 -.657E-03 -.249E-02 -.109E-03
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0.119E+02 0.752E+02 -.310E+02 -.115E+02 -.806E+02 0.329E+02 -.456E+00 0.533E+01 -.190E+01 0.706E-03 -.185E-03 0.874E-04
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0.903E+01 -.456E+02 -.629E+02 -.811E+01 0.475E+02 0.681E+02 -.913E+00 -.182E+01 -.520E+01 0.749E-04 -.324E-03 0.473E-03
0.120E+02 -.695E+02 0.395E+02 -.115E+02 0.739E+02 -.430E+02 -.472E+00 -.439E+01 0.352E+01 0.261E-04 0.368E-04 -.274E-03
-.859E+02 0.189E+03 -.376E+02 0.113E+03 -.210E+03 0.303E+02 -.267E+02 0.208E+02 0.735E+01 0.589E-02 0.960E-03 -.344E-02
-.147E+03 0.132E+03 0.407E+02 0.152E+03 -.166E+03 -.467E+02 -.442E+01 0.339E+02 0.596E+01 -.110E-01 0.855E-03 -.719E-03
0.486E+02 -.428E+02 0.160E+03 -.432E+02 0.315E+02 -.190E+03 -.530E+01 0.113E+02 0.297E+02 -.317E-02 -.160E-01 0.372E-02
-----------------------------------------------------------------------------------------------
0.251E+02 -.505E+02 -.398E+02 -.711E-14 0.711E-13 0.568E-13 -.252E+02 0.505E+02 0.398E+02 -.660E-02 -.234E-01 0.573E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.38958 9.68127 10.77206 -0.005198 -0.009649 -0.003114
23.59438 9.89543 9.28666 0.025613 0.030153 -0.003633
24.16159 11.01704 9.65344 0.001391 -0.018845 -0.001999
4.61952 7.71990 11.47438 -0.002722 -0.008524 0.002492
8.75120 10.49262 9.66705 -0.005829 0.000542 0.000902
4.40708 11.53509 10.20540 -0.003990 0.010160 0.006034
22.95948 9.52455 8.48616 -0.018328 -0.009436 -0.001182
24.04356 11.94865 9.07749 -0.006532 -0.006574 -0.004657
24.78631 11.08980 10.55033 -0.000492 0.003453 0.017201
4.70647 6.68772 11.84282 -0.034245 0.009466 0.003187
4.24678 8.35595 12.29640 0.011871 -0.013422 -0.004567
3.89109 7.74448 10.64676 0.012956 0.010613 0.004145
9.75250 10.04336 9.59331 -0.021135 0.008431 -0.003386
8.48705 10.94043 8.69542 -0.009240 0.003986 0.008138
8.77813 11.28695 10.43264 0.007687 0.001388 -0.015664
3.37756 11.14639 10.14739 0.017698 -0.011619 -0.006240
4.59552 11.88483 11.23456 0.007910 -0.003277 -0.009732
4.50108 12.38974 9.51875 -0.004786 0.002198 0.003390
5.91154 8.12306 11.02636 -0.004033 -0.019268 0.007896
7.83195 9.45464 10.00830 0.000174 0.012637 0.004543
5.33305 10.52417 9.80530 0.031231 0.007587 -0.003751
-----------------------------------------------------------------------------------
total drift: -0.022263 -0.002123 -0.028017
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.3194728814 eV
energy without entropy= -112.3252707868 energy(sigma->0) = -112.32140552
d Force = 0.1519564E-03[ 0.105E-03, 0.199E-03] d Energy = 0.1711619E-03-0.192E-04
d Force =-0.1583383E+00[-0.158E+00,-0.158E+00] d Ewald =-0.1583383E+00-0.407E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000171 1 .order -0.000152 -0.000199 -0.000105
(g-gl).g = 0.104E-02 g.g = 0.128E-02 gl.gl = 0.252E-02
g(Force) = 0.128E-02 g(Stress)= 0.000E+00 ortho = 0.252E-03
gamma = 0.41173
trial = 0.14310
opt step = 0.30406 (harmonic = 0.30406) maximal distance =0.00097542
next E = -112.319513 (d E = -0.00021)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 133( 1) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) :-0.6338956E-04 (-0.6165522E-03)
number of electron 53.9999988 magnetization 1.9999991
augmentation part 2.4499404 magnetization 0.0647101
free energy = -0.112319527717E+03 energy without entropy= -0.112325325622E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 133( 2) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.6085747E-07 (-0.1610751E-04)
number of electron 53.9999988 magnetization 1.9999991
augmentation part 2.4499012 magnetization 0.0647177
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8792
0.8792
free energy = -0.112319527778E+03 energy without entropy= -0.112325325683E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 133( 3) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) : 0.5775647E-05 (-0.1001064E-05)
number of electron 53.9999988 magnetization 1.9999991
augmentation part 2.4499012 magnetization 0.0647177
free energy = -0.112319522002E+03 energy without entropy= -0.112325319908E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.0337 2 -59.0237 3 -58.9079 4 -59.6652 5 -59.6220
6 -59.7612 7 -42.8190 8 -42.3508 9 -42.3268 10 -41.9105
11 -41.9831 12 -41.8877 13 -41.8708 14 -41.8420 15 -41.9434
16 -41.9946 17 -42.0623 18 -41.9895 19 -80.4865 20 -80.4829
21 -80.5935
E-fermi : -4.3883 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 -25.6258 1.00000
2 -25.0456 1.00000
3 -24.9764 1.00000
4 -18.9812 1.00000
5 -17.3376 1.00000
6 -16.8242 1.00000
7 -16.5609 1.00000
8 -14.1402 1.00000
9 -13.2345 1.00000
10 -12.0125 1.00000
11 -11.7346 1.00000
12 -11.2829 1.00000
13 -11.1303 1.00000
14 -10.9112 1.00000
15 -10.8365 1.00000
16 -10.6872 1.00000
17 -10.6488 1.00000
18 -10.4634 1.00000
19 -10.3695 1.00000
20 -8.3854 1.00000
21 -7.6769 1.00000
22 -7.4186 1.00000
23 -7.2349 1.00000
24 -7.0449 1.00000
25 -6.9238 1.00000
26 -6.4446 1.00000
27 -5.4564 1.00000
28 -4.5567 1.00000
29 -1.0990 -0.00000
30 -0.5697 -0.00000
31 -0.3609 -0.00000
32 -0.3063 -0.00000
33 -0.0863 -0.00000
34 0.0162 -0.00000
35 0.0829 -0.00000
36 0.1597 -0.00000
37 0.2000 -0.00000
38 0.2311 -0.00000
39 0.2965 -0.00000
40 0.3203 -0.00000
41 0.3512 -0.00000
42 0.3932 -0.00000
43 0.4106 -0.00000
44 0.4787 -0.00000
45 0.5081 -0.00000
46 0.5174 -0.00000
47 0.5690 -0.00000
48 0.5807 -0.00000
49 0.6099 -0.00000
50 0.6272 -0.00000
51 0.6555 -0.00000
52 0.6765 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5122 1.00000
2 -24.9303 1.00000
3 -24.8700 1.00000
4 -18.5836 1.00000
5 -17.3015 1.00000
6 -16.7942 1.00000
7 -16.5336 1.00000
8 -13.6639 1.00000
9 -13.1147 1.00000
10 -11.9410 1.00000
11 -11.6632 1.00000
12 -11.0283 1.00000
13 -10.9672 1.00000
14 -10.8834 1.00000
15 -10.7994 1.00000
16 -10.6670 1.00000
17 -10.6235 1.00000
18 -10.3432 1.00000
19 -10.1422 1.00000
20 -8.0825 1.00000
21 -7.6019 1.00000
22 -7.2754 1.00000
23 -7.1458 1.00000
24 -6.8428 1.00000
25 -6.8158 1.00000
26 -6.3853 1.00000
27 -2.9418 -0.00000
28 -2.8674 -0.00000
29 -0.8145 -0.00000
30 -0.4850 -0.00000
31 -0.2477 -0.00000
32 -0.2033 -0.00000
33 -0.0454 -0.00000
34 0.1142 -0.00000
35 0.1794 -0.00000
36 0.1963 -0.00000
37 0.2802 -0.00000
38 0.3007 -0.00000
39 0.3436 -0.00000
40 0.3808 -0.00000
41 0.4229 -0.00000
42 0.4452 -0.00000
43 0.4698 -0.00000
44 0.5198 -0.00000
45 0.5365 -0.00000
46 0.5606 -0.00000
47 0.6097 -0.00000
48 0.6284 -0.00000
49 0.6465 -0.00000
50 0.6846 -0.00000
51 0.6960 -0.00000
52 0.7159 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.689 27.477 0.001 0.002 0.001 0.001 0.004 0.002
27.477 38.350 0.001 0.003 0.002 0.002 0.005 0.003
0.001 0.001 4.367 0.003 -0.000 8.147 0.005 -0.000
0.002 0.003 0.003 4.369 0.000 0.005 8.151 0.000
0.001 0.002 -0.000 0.000 4.365 -0.000 0.000 8.144
0.001 0.002 8.147 0.005 -0.000 15.210 0.009 -0.000
0.004 0.005 0.005 8.151 0.000 0.009 15.217 0.000
0.002 0.003 -0.000 0.000 8.144 -0.000 0.000 15.204
pseudopotential strength for first ion, spin component: 2
19.619 27.380 -0.012 -0.019 -0.001 -0.022 -0.035 -0.002
27.380 38.216 -0.016 -0.026 -0.002 -0.030 -0.049 -0.003
-0.012 -0.016 4.339 -0.005 -0.001 8.096 -0.010 -0.003
-0.019 -0.026 -0.005 4.333 -0.001 -0.010 8.084 -0.002
-0.001 -0.002 -0.001 -0.001 4.342 -0.003 -0.002 8.100
-0.022 -0.030 8.096 -0.010 -0.003 15.114 -0.018 -0.005
-0.035 -0.049 -0.010 8.084 -0.002 -0.018 15.093 -0.003
-0.002 -0.003 -0.003 -0.002 8.100 -0.005 -0.003 15.122
total augmentation occupancy for first ion, spin component: 1
10.215 -5.333 -1.675 -2.516 -0.109 0.609 0.904 0.033
-5.333 3.107 1.133 1.692 0.062 -0.364 -0.533 -0.014
-1.675 1.133 5.078 -1.080 -0.357 -1.621 0.441 0.156
-2.516 1.692 -1.080 3.370 -0.312 0.441 -0.938 0.118
-0.109 0.062 -0.357 -0.312 5.420 0.155 0.118 -1.754
0.609 -0.364 -1.621 0.441 0.155 0.548 -0.160 -0.060
0.904 -0.533 0.441 -0.938 0.118 -0.160 0.297 -0.043
0.033 -0.014 0.156 0.118 -1.754 -0.060 -0.043 0.593
total augmentation occupancy for first ion, spin component: 2
0.599 -0.399 -0.011 -0.033 -0.008 -0.013 -0.018 -0.000
-0.399 0.365 0.159 0.275 0.031 -0.008 -0.015 -0.002
-0.011 0.159 0.267 0.255 0.024 -0.055 -0.009 0.001
-0.033 0.275 0.255 0.534 0.039 -0.010 -0.060 0.000
-0.008 0.031 0.024 0.039 0.119 0.001 -0.001 -0.048
-0.013 -0.008 -0.055 -0.010 0.001 0.017 -0.004 -0.001
-0.018 -0.015 -0.009 -0.060 -0.001 -0.004 0.011 -0.001
-0.000 -0.002 0.001 0.000 -0.048 -0.001 -0.001 0.018
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1592.04232 1405.13248 247.56964 172.38920 -411.17257 -288.53683
Hartree 2096.26115 1948.28363 1109.93473 93.67373 -331.10282 -234.15016
E(xc) -214.36819 -214.25473 -215.09061 0.35158 -0.01165 0.09192
Local -4243.10717 -3909.28081 -1942.90389 -256.25810 738.68947 519.59482
n-local -86.65300 -90.34412 -95.78353 0.97703 -1.66229 -3.64576
augment 13.44137 14.23601 16.02320 -0.31938 0.30524 0.99863
Kinetic 838.26500 842.26602 876.00126 -10.61527 4.89902 5.52520
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1743756 -3.0173796 -3.3050611 0.1987936 -0.0556000 -0.1221833
in kB -0.4238260 -0.4028648 -0.4412745 0.0265419 -0.0074234 -0.0163133
external PRESSURE = -0.4226551 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.314E+02 -.589E+02 -.125E+03 0.312E+02 0.595E+02 0.125E+03 0.199E+00 -.599E+00 -.852E+00 -.577E-03 -.239E-02 -.531E-04
0.494E+02 0.115E+03 0.107E+02 -.493E+02 -.118E+03 -.930E+01 -.906E-01 0.283E+01 -.139E+01 -.501E-02 -.687E-02 -.272E-02
-.299E+02 -.791E+02 -.281E+02 0.305E+02 0.806E+02 0.283E+02 -.564E+00 -.146E+01 -.202E+00 0.243E-02 0.571E-02 0.241E-02
0.154E+03 0.115E+03 -.782E+02 -.160E+03 -.117E+03 0.801E+02 0.608E+01 0.240E+01 -.194E+01 0.225E-02 -.658E-03 -.725E-04
-.172E+03 -.108E+03 0.537E+02 0.177E+03 0.113E+03 -.556E+02 -.462E+01 -.472E+01 0.195E+01 0.536E-03 -.227E-02 0.127E-02
0.137E+03 -.156E+03 -.189E+02 -.141E+03 0.161E+03 0.205E+02 0.453E+01 -.494E+01 -.161E+01 -.386E-03 -.146E-02 0.733E-03
0.345E+02 0.246E+02 0.392E+02 -.379E+02 -.266E+02 -.434E+02 0.338E+01 0.206E+01 0.424E+01 0.155E-04 -.948E-04 0.245E-03
0.526E+01 -.521E+02 0.263E+02 -.587E+01 0.566E+02 -.292E+02 0.600E+00 -.458E+01 0.286E+01 0.563E-04 0.845E-04 0.174E-03
-.303E+02 -.932E+01 -.466E+02 0.335E+02 0.966E+01 0.512E+02 -.319E+01 -.336E+00 -.460E+01 -.105E-03 0.225E-03 -.196E-03
0.119E+02 0.753E+02 -.310E+02 -.115E+02 -.806E+02 0.329E+02 -.454E+00 0.533E+01 -.190E+01 0.730E-03 -.267E-03 0.109E-03
0.419E+02 -.168E+02 -.633E+02 -.438E+02 0.200E+02 0.675E+02 0.191E+01 -.314E+01 -.415E+01 0.300E-03 0.986E-04 0.169E-03
0.639E+02 0.213E+02 0.383E+02 -.676E+02 -.212E+02 -.425E+02 0.370E+01 -.980E-01 0.420E+01 0.955E-04 -.335E-03 -.414E-03
-.803E+02 0.148E+02 0.108E+02 0.855E+02 -.171E+02 -.112E+02 -.516E+01 0.232E+01 0.384E+00 0.782E-03 -.583E-03 0.225E-03
-.122E+02 -.387E+02 0.668E+02 0.109E+02 0.410E+02 -.718E+02 0.133E+01 -.228E+01 0.496E+01 0.464E-03 0.138E-03 -.907E-03
-.305E+02 -.606E+02 -.387E+02 0.307E+02 0.646E+02 0.425E+02 -.198E+00 -.403E+01 -.384E+01 0.241E-03 0.341E-03 0.934E-03
0.786E+02 0.568E+00 0.385E+01 -.838E+02 -.253E+01 -.416E+01 0.525E+01 0.195E+01 0.307E+00 -.672E-03 -.174E-03 0.107E-03
0.903E+01 -.457E+02 -.629E+02 -.811E+01 0.475E+02 0.681E+02 -.914E+00 -.182E+01 -.520E+01 0.973E-06 -.197E-03 0.527E-03
0.120E+02 -.696E+02 0.395E+02 -.115E+02 0.740E+02 -.431E+02 -.472E+00 -.439E+01 0.353E+01 -.483E-04 0.166E-03 -.252E-03
-.859E+02 0.189E+03 -.376E+02 0.113E+03 -.210E+03 0.302E+02 -.267E+02 0.208E+02 0.735E+01 0.668E-02 0.173E-02 -.376E-02
-.147E+03 0.132E+03 0.406E+02 0.152E+03 -.166E+03 -.466E+02 -.443E+01 0.339E+02 0.596E+01 -.123E-01 0.399E-03 -.396E-03
0.484E+02 -.427E+02 0.160E+03 -.430E+02 0.315E+02 -.190E+03 -.533E+01 0.113E+02 0.297E+02 -.365E-02 -.175E-01 0.470E-02
-----------------------------------------------------------------------------------------------
0.252E+02 -.505E+02 -.398E+02 -.142E-13 -.675E-13 0.284E-13 -.252E+02 0.505E+02 0.398E+02 -.813E-02 -.239E-01 0.284E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.38963 9.68096 10.77231 0.000389 -0.004280 -0.010847
23.59469 9.89588 9.28664 -0.009302 -0.029051 -0.028534
24.16138 11.01649 9.65329 0.037181 0.048565 0.022495
4.61944 7.71997 11.47433 -0.006306 -0.009510 0.004122
8.75122 10.49288 9.66696 -0.015170 -0.010646 0.004175
4.40723 11.53507 10.20535 -0.001397 0.010151 0.008262
22.95943 9.52449 8.48629 -0.011928 -0.005710 0.006117
24.04351 11.94868 9.07743 -0.005632 -0.015321 0.000828
24.78639 11.08986 10.55060 -0.009442 0.001350 0.004343
4.70602 6.68788 11.84267 -0.033484 0.004480 0.004288
4.24682 8.35577 12.29643 0.010092 -0.010119 -0.002029
3.89117 7.74477 10.64683 0.008452 0.011011 0.000012
9.75215 10.04372 9.59309 -0.010323 0.005356 -0.004947
8.48656 10.94031 8.69575 -0.011148 0.009863 -0.002618
8.77807 11.28681 10.43237 0.008062 0.010929 -0.007348
3.37808 11.14609 10.14730 0.009557 -0.013112 -0.006150
4.59564 11.88476 11.23438 0.007558 -0.000977 -0.005248
4.50105 12.38958 9.51883 -0.005219 0.008264 -0.000465
5.91132 8.12289 11.02650 0.003226 -0.017324 0.004410
7.83230 9.45456 10.00843 -0.009382 0.011888 0.009453
5.33335 10.52465 9.80522 0.044215 -0.005807 -0.000320
-----------------------------------------------------------------------------------
total drift: -0.018436 -0.006551 -0.026763
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.3195220023 eV
energy without entropy= -112.3253199076 energy(sigma->0) = -112.32145464
d Force = 0.5636728E-04[-0.559E-05, 0.118E-03] d Energy = 0.4912085E-04 0.725E-05
d Force =-0.1783493E+00[-0.178E+00,-0.178E+00] d Ewald =-0.1783492E+00-0.579E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 134( 1) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.8703068E-04 (-0.4102573E-03)
number of electron 53.9999986 magnetization 1.9999991
augmentation part 2.4500599 magnetization 0.0647284
free energy = -0.112319614809E+03 energy without entropy= -0.112325412714E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 134( 2) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.1091040E-04 (-0.8720847E-05)
number of electron 53.9999986 magnetization 1.9999991
augmentation part 2.4500234 magnetization 0.0647293
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9060
0.9060
free energy = -0.112319625719E+03 energy without entropy= -0.112325423624E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 134( 3) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.3974656E-05 (-0.2767482E-06)
number of electron 53.9999986 magnetization 1.9999991
augmentation part 2.4500234 magnetization 0.0647293
free energy = -0.112319629694E+03 energy without entropy= -0.112325427599E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.0341 2 -59.0235 3 -58.9075 4 -59.6648 5 -59.6206
6 -59.7603 7 -42.8209 8 -42.3509 9 -42.3277 10 -41.9129
11 -41.9845 12 -41.8893 13 -41.8726 14 -41.8427 15 -41.9447
16 -41.9958 17 -42.0639 18 -41.9900 19 -80.4871 20 -80.4828
21 -80.5931
E-fermi : -4.3878 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 -25.6257 1.00000
2 -25.0448 1.00000
3 -24.9774 1.00000
4 -18.9801 1.00000
5 -17.3385 1.00000
6 -16.8252 1.00000
7 -16.5622 1.00000
8 -14.1411 1.00000
9 -13.2348 1.00000
10 -12.0123 1.00000
11 -11.7354 1.00000
12 -11.2823 1.00000
13 -11.1308 1.00000
14 -10.9116 1.00000
15 -10.8373 1.00000
16 -10.6885 1.00000
17 -10.6491 1.00000
18 -10.4646 1.00000
19 -10.3708 1.00000
20 -8.3858 1.00000
21 -7.6772 1.00000
22 -7.4188 1.00000
23 -7.2350 1.00000
24 -7.0443 1.00000
25 -6.9238 1.00000
26 -6.4450 1.00000
27 -5.4555 1.00000
28 -4.5561 1.00000
29 -1.0998 -0.00000
30 -0.5698 -0.00000
31 -0.3612 -0.00000
32 -0.3096 -0.00000
33 -0.0879 -0.00000
34 0.0160 -0.00000
35 0.0787 -0.00000
36 0.1642 -0.00000
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49 0.6105 -0.00000
50 0.6252 -0.00000
51 0.6596 -0.00000
52 0.6761 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5121 1.00000
2 -24.9295 1.00000
3 -24.8710 1.00000
4 -18.5824 1.00000
5 -17.3024 1.00000
6 -16.7952 1.00000
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8 -13.6648 1.00000
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10 -11.9408 1.00000
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12 -11.0289 1.00000
13 -10.9666 1.00000
14 -10.8838 1.00000
15 -10.8003 1.00000
16 -10.6684 1.00000
17 -10.6238 1.00000
18 -10.3444 1.00000
19 -10.1437 1.00000
20 -8.0827 1.00000
21 -7.6022 1.00000
22 -7.2756 1.00000
23 -7.1457 1.00000
24 -6.8422 1.00000
25 -6.8158 1.00000
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28 -2.8668 -0.00000
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49 0.6427 -0.00000
50 0.6812 -0.00000
51 0.6966 -0.00000
52 0.7108 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.689 27.477 0.001 0.002 0.001 0.001 0.004 0.002
27.477 38.350 0.001 0.003 0.002 0.002 0.005 0.003
0.001 0.001 4.367 0.003 -0.000 8.147 0.005 -0.000
0.002 0.003 0.003 4.369 0.000 0.005 8.151 0.000
0.001 0.002 -0.000 0.000 4.365 -0.000 0.000 8.144
0.001 0.002 8.147 0.005 -0.000 15.210 0.009 -0.000
0.004 0.005 0.005 8.151 0.000 0.009 15.217 0.000
0.002 0.003 -0.000 0.000 8.144 -0.000 0.000 15.204
pseudopotential strength for first ion, spin component: 2
19.619 27.380 -0.012 -0.019 -0.001 -0.022 -0.035 -0.002
27.380 38.216 -0.016 -0.026 -0.002 -0.030 -0.049 -0.003
-0.012 -0.016 4.339 -0.005 -0.001 8.096 -0.010 -0.003
-0.019 -0.026 -0.005 4.333 -0.001 -0.010 8.084 -0.002
-0.001 -0.002 -0.001 -0.001 4.342 -0.003 -0.002 8.100
-0.022 -0.030 8.096 -0.010 -0.003 15.114 -0.018 -0.005
-0.035 -0.049 -0.010 8.084 -0.002 -0.018 15.093 -0.003
-0.002 -0.003 -0.003 -0.002 8.100 -0.005 -0.003 15.122
total augmentation occupancy for first ion, spin component: 1
10.213 -5.332 -1.673 -2.516 -0.109 0.608 0.903 0.033
-5.332 3.107 1.132 1.692 0.061 -0.363 -0.533 -0.014
-1.673 1.132 5.077 -1.081 -0.356 -1.621 0.441 0.155
-2.516 1.692 -1.081 3.370 -0.312 0.441 -0.937 0.118
-0.109 0.061 -0.356 -0.312 5.418 0.155 0.118 -1.753
0.608 -0.363 -1.621 0.441 0.155 0.548 -0.161 -0.060
0.903 -0.533 0.441 -0.937 0.118 -0.161 0.297 -0.043
0.033 -0.014 0.155 0.118 -1.753 -0.060 -0.043 0.593
total augmentation occupancy for first ion, spin component: 2
0.599 -0.399 -0.011 -0.033 -0.008 -0.013 -0.018 -0.000
-0.399 0.365 0.159 0.275 0.030 -0.008 -0.015 -0.002
-0.011 0.159 0.267 0.255 0.024 -0.055 -0.009 0.001
-0.033 0.275 0.255 0.534 0.039 -0.010 -0.060 0.000
-0.008 0.030 0.024 0.039 0.119 0.001 -0.001 -0.048
-0.013 -0.008 -0.055 -0.010 0.001 0.017 -0.004 -0.001
-0.018 -0.015 -0.009 -0.060 -0.001 -0.004 0.011 -0.001
-0.000 -0.002 0.001 0.000 -0.048 -0.001 -0.001 0.018
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1592.07925 1405.11300 247.63544 172.47823 -411.25829 -288.55672
Hartree 2096.28868 1948.30635 1109.95688 93.71820 -331.13906 -234.17361
E(xc) -214.37273 -214.25938 -215.09508 0.35180 -0.01182 0.09198
Local -4243.16607 -3909.28596 -1942.97876 -256.38382 738.80536 519.64140
n-local -86.66208 -90.35614 -95.79308 0.97656 -1.66364 -3.64671
augment 13.44167 14.23656 16.02296 -0.31935 0.30614 0.99895
Kinetic 838.29062 842.30057 876.01968 -10.62189 4.90923 5.52366
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1565159 -3.0008464 -3.2878137 0.1997245 -0.0520872 -0.1210539
in kB -0.4214415 -0.4006573 -0.4389717 0.0266662 -0.0069544 -0.0161625
external PRESSURE = -0.4203569 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.314E+02 -.588E+02 -.125E+03 0.312E+02 0.594E+02 0.125E+03 0.200E+00 -.607E+00 -.853E+00 -.769E-03 -.191E-02 0.983E-04
0.493E+02 0.115E+03 0.107E+02 -.492E+02 -.118E+03 -.934E+01 -.922E-01 0.283E+01 -.139E+01 -.800E-03 0.932E-03 0.104E-02
-.299E+02 -.790E+02 -.281E+02 0.305E+02 0.805E+02 0.284E+02 -.567E+00 -.147E+01 -.207E+00 -.141E-02 -.919E-03 0.304E-03
0.154E+03 0.115E+03 -.782E+02 -.160E+03 -.117E+03 0.801E+02 0.608E+01 0.240E+01 -.194E+01 0.134E-02 -.171E-03 -.469E-03
-.172E+03 -.108E+03 0.537E+02 0.177E+03 0.113E+03 -.557E+02 -.462E+01 -.472E+01 0.196E+01 0.116E-02 -.156E-02 0.632E-03
0.137E+03 -.156E+03 -.189E+02 -.141E+03 0.161E+03 0.205E+02 0.453E+01 -.494E+01 -.161E+01 -.146E-02 -.788E-03 -.302E-03
0.345E+02 0.246E+02 0.392E+02 -.379E+02 -.267E+02 -.434E+02 0.339E+01 0.206E+01 0.423E+01 -.916E-04 0.456E-04 0.905E-04
0.527E+01 -.521E+02 0.263E+02 -.588E+01 0.566E+02 -.292E+02 0.602E+00 -.458E+01 0.286E+01 -.165E-03 -.117E-03 0.360E-04
-.303E+02 -.932E+01 -.466E+02 0.335E+02 0.965E+01 0.512E+02 -.319E+01 -.336E+00 -.460E+01 -.242E-03 -.129E-03 -.184E-03
0.120E+02 0.753E+02 -.310E+02 -.116E+02 -.806E+02 0.329E+02 -.452E+00 0.534E+01 -.190E+01 0.655E-03 -.520E-03 0.148E-03
0.418E+02 -.168E+02 -.634E+02 -.438E+02 0.200E+02 0.675E+02 0.191E+01 -.314E+01 -.416E+01 -.814E-04 0.352E-03 0.300E-03
0.639E+02 0.212E+02 0.383E+02 -.676E+02 -.211E+02 -.425E+02 0.370E+01 -.998E-01 0.420E+01 -.260E-03 -.176E-03 -.564E-03
-.803E+02 0.148E+02 0.108E+02 0.855E+02 -.171E+02 -.112E+02 -.517E+01 0.232E+01 0.385E+00 0.605E-03 -.415E-03 0.174E-03
-.122E+02 -.387E+02 0.668E+02 0.108E+02 0.410E+02 -.718E+02 0.134E+01 -.228E+01 0.496E+01 0.531E-03 -.104E-04 -.580E-03
-.305E+02 -.606E+02 -.387E+02 0.307E+02 0.646E+02 0.426E+02 -.199E+00 -.403E+01 -.384E+01 0.267E-03 0.127E-03 0.602E-03
0.786E+02 0.592E+00 0.386E+01 -.838E+02 -.256E+01 -.417E+01 0.525E+01 0.196E+01 0.308E+00 -.498E-03 0.145E-03 0.636E-04
0.903E+01 -.457E+02 -.630E+02 -.811E+01 0.475E+02 0.682E+02 -.915E+00 -.182E+01 -.520E+01 -.335E-03 0.177E-05 0.273E-03
0.120E+02 -.696E+02 0.395E+02 -.115E+02 0.740E+02 -.431E+02 -.471E+00 -.439E+01 0.353E+01 -.272E-03 -.231E-04 -.609E-04
-.860E+02 0.189E+03 -.375E+02 0.113E+03 -.210E+03 0.302E+02 -.267E+02 0.208E+02 0.735E+01 0.413E-02 0.482E-02 -.413E-02
-.147E+03 0.132E+03 0.406E+02 0.152E+03 -.166E+03 -.465E+02 -.444E+01 0.339E+02 0.595E+01 -.478E-02 -.310E-02 -.292E-02
0.484E+02 -.428E+02 0.160E+03 -.430E+02 0.316E+02 -.190E+03 -.535E+01 0.112E+02 0.297E+02 -.151E-01 -.793E-02 0.228E-02
-----------------------------------------------------------------------------------------------
0.252E+02 -.504E+02 -.398E+02 0.711E-14 0.888E-13 -.568E-13 -.252E+02 0.504E+02 0.398E+02 -.176E-01 -.113E-01 -.316E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.38966 9.68071 10.77239 0.001409 -0.002908 -0.010930
23.59482 9.89593 9.28639 -0.006545 -0.027384 -0.023051
24.16155 11.01653 9.65338 0.033679 0.045175 0.019422
4.61934 7.71993 11.47433 -0.005847 -0.006569 0.003453
8.75111 10.49298 9.66694 -0.020908 -0.011612 0.003427
4.40732 11.53514 10.20538 0.005560 0.003739 0.003144
22.95930 9.52440 8.48643 -0.012319 -0.005657 0.003701
24.04343 11.94857 9.07741 -0.004569 -0.013689 0.001569
24.78636 11.08990 10.55082 -0.009100 0.001082 0.003541
4.70543 6.68803 11.84261 -0.031653 -0.002877 0.005829
4.24692 8.35556 12.29643 0.007880 -0.006519 0.001519
3.89129 7.74506 10.64687 0.004116 0.010709 -0.003419
9.75182 10.04401 9.59289 -0.002422 0.001872 -0.005984
8.48614 10.94031 8.69595 -0.011982 0.011842 -0.007577
8.77810 11.28681 10.43212 0.007770 0.015682 -0.001899
3.37851 11.14578 10.14718 0.004487 -0.014730 -0.005725
4.59578 11.88470 11.23420 0.007893 0.001096 0.001001
4.50098 12.38954 9.51888 -0.004884 0.010819 -0.002454
5.91119 8.12263 11.02663 0.008126 -0.015072 0.002229
7.83246 9.45461 10.00860 -0.012819 0.008473 0.011465
5.33392 10.52493 9.80516 0.042128 -0.003474 0.000741
-----------------------------------------------------------------------------------
total drift: -0.019390 -0.003446 -0.027579
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.3196296937 eV
energy without entropy= -112.3254275990 energy(sigma->0) = -112.32156233
d Force = 0.9480680E-04[ 0.860E-04, 0.104E-03] d Energy = 0.1076914E-03-0.129E-04
d Force =-0.8324858E-01[-0.832E-01,-0.833E-01] d Ewald =-0.8324859E-01 0.115E-08
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000108 1 .order -0.000095 -0.000104 -0.000086
(g-gl).g = 0.802E-03 g.g = 0.613E-03 gl.gl = 0.128E-02
g(Force) = 0.613E-03 g(Stress)= 0.000E+00 ortho =-0.347E-04
gamma = 0.62444
trial = 0.17529
opt step = 0.70116 (harmonic = 1.02832) maximal distance =0.00229682
next E = -112.319826 (d E = -0.00030)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 135( 1) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.1239019E-03 (-0.3700441E-02)
number of electron 53.9999983 magnetization 1.9999991
augmentation part 2.4504405 magnetization 0.0647719
free energy = -0.112319749621E+03 energy without entropy= -0.112325547526E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 135( 2) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.5086095E-04 (-0.7931631E-04)
number of electron 53.9999983 magnetization 1.9999991
augmentation part 2.4503555 magnetization 0.0647799
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8778
0.8778
free energy = -0.112319800482E+03 energy without entropy= -0.112325598387E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 135( 3) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1480757E-05 (-0.2758020E-05)
number of electron 53.9999983 magnetization 1.9999991
augmentation part 2.4503555 magnetization 0.0647799
free energy = -0.112319801963E+03 energy without entropy= -0.112325599868E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.0342 2 -59.0234 3 -58.9082 4 -59.6637 5 -59.6183
6 -59.7592 7 -42.8244 8 -42.3508 9 -42.3294 10 -41.9192
11 -41.9886 12 -41.8943 13 -41.8779 14 -41.8463 15 -41.9495
16 -42.0006 17 -42.0703 18 -41.9935 19 -80.4882 20 -80.4825
21 -80.5917
E-fermi : -4.3856 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 -25.6252 1.00000
2 -25.0425 1.00000
3 -24.9801 1.00000
4 -18.9787 1.00000
5 -17.3413 1.00000
6 -16.8288 1.00000
7 -16.5664 1.00000
8 -14.1426 1.00000
9 -13.2359 1.00000
10 -12.0119 1.00000
11 -11.7379 1.00000
12 -11.2809 1.00000
13 -11.1324 1.00000
14 -10.9134 1.00000
15 -10.8400 1.00000
16 -10.6926 1.00000
17 -10.6508 1.00000
18 -10.4685 1.00000
19 -10.3743 1.00000
20 -8.3868 1.00000
21 -7.6781 1.00000
22 -7.4195 1.00000
23 -7.2349 1.00000
24 -7.0432 1.00000
25 -6.9238 1.00000
26 -6.4461 1.00000
27 -5.4526 1.00000
28 -4.5540 1.00000
29 -1.1014 -0.00000
30 -0.5712 -0.00000
31 -0.3611 -0.00000
32 -0.3090 -0.00000
33 -0.0899 -0.00000
34 0.0155 -0.00000
35 0.0774 -0.00000
36 0.1647 -0.00000
37 0.1994 -0.00000
38 0.2250 -0.00000
39 0.2930 -0.00000
40 0.3239 -0.00000
41 0.3507 -0.00000
42 0.3921 -0.00000
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45 0.5044 -0.00000
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48 0.5789 -0.00000
49 0.6072 -0.00000
50 0.6241 -0.00000
51 0.6607 -0.00000
52 0.6779 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5116 1.00000
2 -24.9270 1.00000
3 -24.8737 1.00000
4 -18.5808 1.00000
5 -17.3053 1.00000
6 -16.7988 1.00000
7 -16.5391 1.00000
8 -13.6660 1.00000
9 -13.1161 1.00000
10 -11.9404 1.00000
11 -11.6665 1.00000
12 -11.0310 1.00000
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16 -10.6725 1.00000
17 -10.6255 1.00000
18 -10.3480 1.00000
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20 -8.0835 1.00000
21 -7.6030 1.00000
22 -7.2762 1.00000
23 -7.1455 1.00000
24 -6.8412 1.00000
25 -6.8159 1.00000
26 -6.3868 1.00000
27 -2.9382 -0.00000
28 -2.8647 -0.00000
29 -0.8171 -0.00000
30 -0.4860 -0.00000
31 -0.2460 -0.00000
32 -0.1991 -0.00000
33 -0.0489 -0.00000
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48 0.6239 -0.00000
49 0.6418 -0.00000
50 0.6770 -0.00000
51 0.6959 -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
19.689 27.477 0.001 0.002 0.001 0.001 0.004 0.002
27.477 38.350 0.001 0.003 0.002 0.002 0.005 0.003
0.001 0.001 4.367 0.003 -0.000 8.147 0.005 -0.000
0.002 0.003 0.003 4.369 0.000 0.005 8.151 0.000
0.001 0.002 -0.000 0.000 4.365 -0.000 0.000 8.144
0.001 0.002 8.147 0.005 -0.000 15.209 0.008 -0.000
0.004 0.005 0.005 8.151 0.000 0.008 15.217 0.000
0.002 0.003 -0.000 0.000 8.144 -0.000 0.000 15.204
pseudopotential strength for first ion, spin component: 2
19.619 27.380 -0.012 -0.019 -0.001 -0.022 -0.035 -0.002
27.380 38.216 -0.016 -0.026 -0.002 -0.030 -0.049 -0.003
-0.012 -0.016 4.339 -0.005 -0.001 8.096 -0.010 -0.003
-0.019 -0.026 -0.005 4.333 -0.001 -0.010 8.084 -0.002
-0.001 -0.002 -0.001 -0.001 4.342 -0.003 -0.002 8.100
-0.022 -0.030 8.096 -0.010 -0.003 15.114 -0.018 -0.005
-0.035 -0.049 -0.010 8.084 -0.002 -0.018 15.093 -0.003
-0.002 -0.003 -0.003 -0.002 8.100 -0.005 -0.003 15.122
total augmentation occupancy for first ion, spin component: 1
10.210 -5.330 -1.666 -2.516 -0.106 0.605 0.903 0.032
-5.330 3.106 1.128 1.692 0.060 -0.362 -0.533 -0.014
-1.666 1.128 5.076 -1.083 -0.355 -1.621 0.442 0.155
-2.516 1.692 -1.083 3.370 -0.312 0.442 -0.937 0.118
-0.106 0.060 -0.355 -0.312 5.415 0.155 0.118 -1.752
0.605 -0.362 -1.621 0.442 0.155 0.548 -0.161 -0.060
0.903 -0.533 0.442 -0.937 0.118 -0.161 0.297 -0.043
0.032 -0.014 0.155 0.118 -1.752 -0.060 -0.043 0.592
total augmentation occupancy for first ion, spin component: 2
0.599 -0.399 -0.012 -0.033 -0.008 -0.013 -0.018 -0.000
-0.399 0.365 0.158 0.276 0.030 -0.008 -0.015 -0.002
-0.012 0.158 0.266 0.254 0.024 -0.055 -0.008 0.001
-0.033 0.276 0.254 0.534 0.038 -0.009 -0.060 0.000
-0.008 0.030 0.024 0.038 0.118 0.001 -0.001 -0.048
-0.013 -0.008 -0.055 -0.009 0.001 0.017 -0.004 -0.001
-0.018 -0.015 -0.008 -0.060 -0.001 -0.004 0.011 -0.001
-0.000 -0.002 0.001 0.000 -0.048 -0.001 -0.001 0.018
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1592.18972 1405.05440 247.83253 172.74580 -411.51542 -288.61654
Hartree 2096.37950 1948.38417 1110.02762 93.85142 -331.24558 -234.24461
E(xc) -214.38502 -214.27225 -215.10743 0.35245 -0.01239 0.09206
Local -4243.34547 -3909.31792 -1943.20069 -256.76766 739.14596 519.78092
n-local -86.70061 -90.39502 -95.82551 0.97483 -1.67059 -3.64899
augment 13.44245 14.23786 16.02234 -0.31937 0.30871 1.00005
Kinetic 838.37878 842.41038 876.08907 -10.64489 4.93705 5.52067
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0965000 -2.9542382 -3.2179229 0.1925785 -0.0522487 -0.1164312
in kB -0.4134285 -0.3944345 -0.4296403 0.0257121 -0.0069760 -0.0155453
external PRESSURE = -0.4125011 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.313E+02 -.585E+02 -.125E+03 0.311E+02 0.591E+02 0.125E+03 0.206E+00 -.633E+00 -.855E+00 -.245E-02 -.387E-02 0.166E-03
0.493E+02 0.115E+03 0.108E+02 -.492E+02 -.118E+03 -.945E+01 -.952E-01 0.283E+01 -.138E+01 -.257E-02 0.255E-02 0.298E-02
-.300E+02 -.789E+02 -.282E+02 0.306E+02 0.805E+02 0.284E+02 -.575E+00 -.148E+01 -.222E+00 -.379E-02 -.182E-02 0.102E-02
0.154E+03 0.114E+03 -.781E+02 -.160E+03 -.117E+03 0.801E+02 0.608E+01 0.240E+01 -.194E+01 0.328E-02 0.117E-03 -.115E-02
-.172E+03 -.108E+03 0.538E+02 0.177E+03 0.113E+03 -.557E+02 -.463E+01 -.472E+01 0.196E+01 0.344E-02 -.385E-02 0.160E-02
0.137E+03 -.156E+03 -.188E+02 -.141E+03 0.161E+03 0.205E+02 0.455E+01 -.494E+01 -.162E+01 -.568E-02 0.469E-03 -.524E-03
0.345E+02 0.246E+02 0.392E+02 -.379E+02 -.267E+02 -.434E+02 0.340E+01 0.207E+01 0.423E+01 -.407E-03 0.160E-04 0.108E-03
0.530E+01 -.521E+02 0.264E+02 -.591E+01 0.566E+02 -.292E+02 0.607E+00 -.458E+01 0.287E+01 -.425E-03 0.318E-04 0.127E-04
-.303E+02 -.932E+01 -.466E+02 0.335E+02 0.965E+01 0.512E+02 -.319E+01 -.337E+00 -.460E+01 -.450E-03 -.195E-03 -.279E-03
0.121E+02 0.753E+02 -.311E+02 -.116E+02 -.807E+02 0.330E+02 -.444E+00 0.535E+01 -.190E+01 0.177E-02 -.154E-02 0.480E-03
0.418E+02 -.169E+02 -.634E+02 -.438E+02 0.200E+02 0.676E+02 0.191E+01 -.314E+01 -.416E+01 -.484E-03 0.131E-02 0.941E-03
0.640E+02 0.212E+02 0.383E+02 -.677E+02 -.211E+02 -.425E+02 0.370E+01 -.105E+00 0.421E+01 -.101E-02 -.273E-03 -.164E-02
-.804E+02 0.148E+02 0.109E+02 0.856E+02 -.171E+02 -.113E+02 -.518E+01 0.232E+01 0.389E+00 0.177E-02 -.115E-02 0.473E-03
-.121E+02 -.387E+02 0.668E+02 0.108E+02 0.410E+02 -.718E+02 0.134E+01 -.228E+01 0.497E+01 0.139E-02 0.789E-04 -.164E-02
-.306E+02 -.606E+02 -.387E+02 0.308E+02 0.647E+02 0.426E+02 -.201E+00 -.404E+01 -.385E+01 0.680E-03 0.398E-03 0.161E-02
0.786E+02 0.667E+00 0.388E+01 -.838E+02 -.265E+01 -.420E+01 0.525E+01 0.197E+01 0.312E+00 -.153E-02 0.103E-02 0.263E-03
0.903E+01 -.457E+02 -.630E+02 -.810E+01 0.475E+02 0.682E+02 -.919E+00 -.182E+01 -.521E+01 -.133E-02 0.444E-03 0.573E-03
0.120E+02 -.696E+02 0.395E+02 -.116E+02 0.740E+02 -.431E+02 -.469E+00 -.440E+01 0.353E+01 -.106E-02 0.209E-03 0.365E-04
-.861E+02 0.189E+03 -.375E+02 0.113E+03 -.209E+03 0.301E+02 -.267E+02 0.208E+02 0.734E+01 0.113E-01 0.160E-01 -.119E-01
-.147E+03 0.132E+03 0.403E+02 0.152E+03 -.166E+03 -.463E+02 -.446E+01 0.339E+02 0.593E+01 -.131E-01 -.755E-02 -.937E-02
0.482E+02 -.431E+02 0.160E+03 -.428E+02 0.319E+02 -.190E+03 -.539E+01 0.111E+02 0.297E+02 -.460E-01 -.193E-01 0.719E-02
-----------------------------------------------------------------------------------------------
0.253E+02 -.503E+02 -.397E+02 -.142E-13 -.391E-13 0.000E+00 -.252E+02 0.503E+02 0.397E+02 -.567E-01 -.169E-01 -.904E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.38976 9.67998 10.77263 0.008288 -0.003081 -0.007345
23.59522 9.89611 9.28562 0.005083 -0.016491 -0.003364
24.16207 11.01664 9.65365 0.019411 0.028258 0.008121
4.61902 7.71983 11.47434 -0.004043 0.003332 0.000860
8.75076 10.49326 9.66686 -0.034509 -0.014149 0.001489
4.40758 11.53536 10.20549 0.025966 -0.014645 -0.010818
22.95889 9.52413 8.48685 -0.014161 -0.004929 -0.004428
24.04319 11.94825 9.07732 -0.001871 -0.007942 0.003191
24.78627 11.09005 10.55147 -0.008079 0.000622 0.001335
4.70367 6.68847 11.84241 -0.026551 -0.024331 0.010186
4.24724 8.35493 12.29643 0.001060 0.004969 0.011818
3.89167 7.74594 10.64702 -0.008909 0.010591 -0.013916
9.75083 10.04489 9.59230 0.020299 -0.007574 -0.009332
8.48487 10.94031 8.69655 -0.014434 0.017891 -0.021788
8.77819 11.28680 10.43136 0.006760 0.029886 0.013408
3.37980 11.14484 10.14683 -0.010101 -0.018654 -0.004720
4.59621 11.88452 11.23369 0.008388 0.007746 0.018989
4.50078 12.38943 9.51904 -0.004264 0.018567 -0.008382
5.91082 8.12184 11.02701 0.024076 -0.006643 -0.005161
7.83294 9.45475 10.00910 -0.025144 -0.003474 0.016976
5.33564 10.52576 9.80499 0.032736 0.000052 0.002882
-----------------------------------------------------------------------------------
total drift: -0.016656 -0.008104 -0.024398
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.3198019626 eV
energy without entropy= -112.3255998680 energy(sigma->0) = -112.32173460
d Force = 0.1746623E-03[ 0.914E-04, 0.258E-03] d Energy = 0.1722689E-03 0.239E-05
d Force =-0.2489710E+00[-0.248E+00,-0.250E+00] d Ewald =-0.2489710E+00 0.269E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 136( 1) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) : 0.3767700E-03 (-0.1479535E-01)
number of electron 53.9999976 magnetization 1.9999991
augmentation part 2.4512016 magnetization 0.0648606
free energy = -0.112319423712E+03 energy without entropy= -0.112325221617E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 136( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1984488E-03 (-0.3126264E-03)
number of electron 53.9999976 magnetization 1.9999991
augmentation part 2.4510538 magnetization 0.0648755
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8971
0.8971
free energy = -0.112319622161E+03 energy without entropy= -0.112325420066E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 136( 3) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) : 0.7757021E-06 (-0.1152236E-04)
number of electron 53.9999976 magnetization 1.9999991
augmentation part 2.4512234 magnetization 0.0648648
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2582
0.8855 1.6309
free energy = -0.112319621385E+03 energy without entropy= -0.112325419290E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 136( 4) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.6638998E-05 (-0.4022280E-05)
number of electron 53.9999976 magnetization 1.9999991
augmentation part 2.4512234 magnetization 0.0648648
free energy = -0.112319628024E+03 energy without entropy= -0.112325425929E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.0341 2 -59.0232 3 -58.9103 4 -59.6555 5 -59.6085
6 -59.7566 7 -42.8313 8 -42.3506 9 -42.3314 10 -41.9297
11 -41.9943 12 -41.9012 13 -41.8887 14 -41.8497 15 -41.9564
16 -42.0129 17 -42.0838 18 -42.0018 19 -80.4892 20 -80.4805
21 -80.5876
E-fermi : -4.3803 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 -25.6230 1.00000
2 -25.0370 1.00000
3 -24.9838 1.00000
4 -18.9766 1.00000
5 -17.3456 1.00000
6 -16.8352 1.00000
7 -16.5723 1.00000
8 -14.1454 1.00000
9 -13.2367 1.00000
10 -12.0101 1.00000
11 -11.7411 1.00000
12 -11.2784 1.00000
13 -11.1346 1.00000
14 -10.9163 1.00000
15 -10.8438 1.00000
16 -10.6991 1.00000
17 -10.6523 1.00000
18 -10.4762 1.00000
19 -10.3796 1.00000
20 -8.3877 1.00000
21 -7.6786 1.00000
22 -7.4198 1.00000
23 -7.2334 1.00000
24 -7.0413 1.00000
25 -6.9227 1.00000
26 -6.4471 1.00000
27 -5.4468 1.00000
28 -4.5487 1.00000
29 -1.1046 -0.00000
30 -0.5737 -0.00000
31 -0.3611 -0.00000
32 -0.3035 -0.00000
33 -0.0919 -0.00000
34 0.0149 -0.00000
35 0.0822 -0.00000
36 0.1675 -0.00000
37 0.2062 -0.00000
38 0.2267 -0.00000
39 0.2944 -0.00000
40 0.3305 -0.00000
41 0.3523 -0.00000
42 0.3892 -0.00000
43 0.4022 -0.00000
44 0.4808 -0.00000
45 0.5050 -0.00000
46 0.5161 -0.00000
47 0.5645 -0.00000
48 0.5840 -0.00000
49 0.6092 -0.00000
50 0.6299 -0.00000
51 0.6669 -0.00000
52 0.6880 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5095 1.00000
2 -24.9212 1.00000
3 -24.8775 1.00000
4 -18.5782 1.00000
5 -17.3095 1.00000
6 -16.8052 1.00000
7 -16.5449 1.00000
8 -13.6681 1.00000
9 -13.1170 1.00000
10 -11.9384 1.00000
11 -11.6696 1.00000
12 -11.0343 1.00000
13 -10.9628 1.00000
14 -10.8880 1.00000
15 -10.8070 1.00000
16 -10.6792 1.00000
17 -10.6272 1.00000
18 -10.3532 1.00000
19 -10.1572 1.00000
20 -8.0839 1.00000
21 -7.6034 1.00000
22 -7.2764 1.00000
23 -7.1435 1.00000
24 -6.8395 1.00000
25 -6.8149 1.00000
26 -6.3876 1.00000
27 -2.9327 -0.00000
28 -2.8596 -0.00000
29 -0.8207 -0.00000
30 -0.4869 -0.00000
31 -0.2385 -0.00000
32 -0.1949 -0.00000
33 -0.0532 -0.00000
34 0.1142 -0.00000
35 0.1737 -0.00000
36 0.1889 -0.00000
37 0.2823 -0.00000
38 0.3039 -0.00000
39 0.3434 -0.00000
40 0.3772 -0.00000
41 0.4266 -0.00000
42 0.4547 -0.00000
43 0.4799 -0.00000
44 0.5244 -0.00000
45 0.5382 -0.00000
46 0.5669 -0.00000
47 0.6159 -0.00000
48 0.6250 -0.00000
49 0.6476 -0.00000
50 0.6742 -0.00000
51 0.6997 -0.00000
52 0.7120 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.689 27.477 0.001 0.002 0.001 0.001 0.004 0.002
27.477 38.350 0.001 0.003 0.002 0.001 0.005 0.003
0.001 0.001 4.367 0.003 -0.000 8.147 0.005 -0.000
0.002 0.003 0.003 4.369 0.000 0.005 8.151 0.000
0.001 0.002 -0.000 0.000 4.365 -0.000 0.000 8.144
0.001 0.001 8.147 0.005 -0.000 15.209 0.009 -0.000
0.004 0.005 0.005 8.151 0.000 0.009 15.217 0.000
0.002 0.003 -0.000 0.000 8.144 -0.000 0.000 15.204
pseudopotential strength for first ion, spin component: 2
19.619 27.380 -0.012 -0.019 -0.001 -0.022 -0.035 -0.002
27.380 38.216 -0.016 -0.026 -0.002 -0.031 -0.049 -0.003
-0.012 -0.016 4.339 -0.005 -0.001 8.096 -0.010 -0.003
-0.019 -0.026 -0.005 4.333 -0.001 -0.010 8.084 -0.002
-0.001 -0.002 -0.001 -0.001 4.342 -0.003 -0.002 8.100
-0.022 -0.031 8.096 -0.010 -0.003 15.114 -0.017 -0.005
-0.035 -0.049 -0.010 8.084 -0.002 -0.017 15.093 -0.003
-0.002 -0.003 -0.003 -0.002 8.100 -0.005 -0.003 15.122
total augmentation occupancy for first ion, spin component: 1
10.203 -5.326 -1.655 -2.515 -0.102 0.601 0.903 0.030
-5.326 3.103 1.121 1.691 0.057 -0.359 -0.533 -0.013
-1.655 1.121 5.075 -1.086 -0.353 -1.621 0.443 0.154
-2.515 1.691 -1.086 3.368 -0.314 0.443 -0.937 0.119
-0.102 0.057 -0.353 -0.314 5.408 0.154 0.119 -1.750
0.601 -0.359 -1.621 0.443 0.154 0.548 -0.161 -0.060
0.903 -0.533 0.443 -0.937 0.119 -0.161 0.296 -0.043
0.030 -0.013 0.154 0.119 -1.750 -0.060 -0.043 0.591
total augmentation occupancy for first ion, spin component: 2
0.599 -0.399 -0.011 -0.033 -0.008 -0.013 -0.018 -0.000
-0.399 0.365 0.158 0.276 0.030 -0.008 -0.015 -0.002
-0.011 0.158 0.265 0.253 0.024 -0.055 -0.008 0.001
-0.033 0.276 0.253 0.534 0.038 -0.010 -0.060 0.000
-0.008 0.030 0.024 0.038 0.118 0.001 -0.000 -0.048
-0.013 -0.008 -0.055 -0.010 0.001 0.017 -0.004 -0.001
-0.018 -0.015 -0.008 -0.060 -0.000 -0.004 0.010 -0.001
-0.000 -0.002 0.001 0.000 -0.048 -0.001 -0.001 0.018
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1592.40923 1404.93645 248.22538 173.28307 -412.02967 -288.73686
Hartree 2096.53052 1948.51524 1110.15361 94.10572 -331.45116 -234.37824
E(xc) -214.41358 -214.30184 -215.13568 0.35334 -0.01344 0.09247
Local -4243.67286 -3909.36213 -1943.62883 -257.52574 739.81813 520.05363
n-local -86.77168 -90.47586 -95.89107 0.97586 -1.67656 -3.65852
augment 13.44413 14.23991 16.02056 -0.31946 0.31382 1.00218
Kinetic 838.53797 842.60576 876.21119 -10.69057 4.99065 5.51432
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9921103 -2.8983372 -3.1006889 0.1822138 -0.0482229 -0.1110238
in kB -0.3994909 -0.3869708 -0.4139878 0.0243282 -0.0064385 -0.0148233
external PRESSURE = -0.4001499 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.311E+02 -.580E+02 -.125E+03 0.309E+02 0.586E+02 0.125E+03 0.211E+00 -.673E+00 -.865E+00 -.218E-02 -.103E-03 -.929E-03
0.491E+02 0.115E+03 0.111E+02 -.490E+02 -.118E+03 -.969E+01 -.999E-01 0.283E+01 -.136E+01 -.194E-02 -.819E-03 0.680E-04
-.301E+02 -.788E+02 -.284E+02 0.306E+02 0.803E+02 0.286E+02 -.592E+00 -.150E+01 -.253E+00 -.860E-03 0.497E-03 0.815E-03
0.154E+03 0.114E+03 -.780E+02 -.160E+03 -.117E+03 0.800E+02 0.609E+01 0.240E+01 -.193E+01 0.736E-04 -.349E-03 -.123E-02
-.172E+03 -.108E+03 0.539E+02 0.177E+03 0.113E+03 -.559E+02 -.463E+01 -.472E+01 0.197E+01 0.542E-03 -.997E-03 0.524E-03
0.137E+03 -.156E+03 -.188E+02 -.141E+03 0.161E+03 0.204E+02 0.457E+01 -.494E+01 -.163E+01 -.383E-02 0.247E-02 -.371E-04
0.346E+02 0.247E+02 0.391E+02 -.380E+02 -.267E+02 -.433E+02 0.341E+01 0.207E+01 0.422E+01 -.387E-03 -.252E-03 -.191E-03
0.537E+01 -.520E+02 0.264E+02 -.598E+01 0.566E+02 -.293E+02 0.616E+00 -.458E+01 0.288E+01 -.202E-03 0.287E-03 -.804E-04
-.302E+02 -.931E+01 -.466E+02 0.334E+02 0.965E+01 0.513E+02 -.318E+01 -.338E+00 -.461E+01 0.344E-04 0.300E-04 0.215E-03
0.122E+02 0.754E+02 -.311E+02 -.118E+02 -.808E+02 0.330E+02 -.429E+00 0.537E+01 -.191E+01 0.486E-03 0.966E-03 -.417E-03
0.418E+02 -.169E+02 -.635E+02 -.438E+02 0.201E+02 0.677E+02 0.191E+01 -.315E+01 -.418E+01 -.989E-04 -.634E-03 -.108E-02
0.640E+02 0.211E+02 0.384E+02 -.678E+02 -.210E+02 -.427E+02 0.371E+01 -.116E+00 0.422E+01 0.452E-03 -.218E-03 0.561E-03
-.805E+02 0.148E+02 0.110E+02 0.858E+02 -.171E+02 -.114E+02 -.520E+01 0.233E+01 0.396E+00 -.337E-03 0.215E-04 0.250E-03
-.120E+02 -.388E+02 0.669E+02 0.107E+02 0.411E+02 -.719E+02 0.136E+01 -.228E+01 0.498E+01 0.924E-03 -.376E-03 0.391E-03
-.306E+02 -.607E+02 -.387E+02 0.308E+02 0.648E+02 0.426E+02 -.207E+00 -.405E+01 -.386E+01 0.648E-04 -.550E-03 -.217E-03
0.786E+02 0.817E+00 0.394E+01 -.839E+02 -.283E+01 -.427E+01 0.526E+01 0.199E+01 0.319E+00 -.404E-03 0.106E-02 0.107E-03
0.902E+01 -.457E+02 -.630E+02 -.808E+01 0.475E+02 0.683E+02 -.927E+00 -.183E+01 -.523E+01 -.940E-03 0.274E-03 -.560E-03
0.121E+02 -.696E+02 0.396E+02 -.116E+02 0.740E+02 -.431E+02 -.466E+00 -.440E+01 0.354E+01 -.733E-03 -.331E-03 0.498E-03
-.862E+02 0.189E+03 -.374E+02 0.113E+03 -.209E+03 0.300E+02 -.268E+02 0.208E+02 0.732E+01 -.819E-02 -.325E-02 -.194E-02
-.147E+03 0.133E+03 0.399E+02 0.152E+03 -.166E+03 -.458E+02 -.450E+01 0.339E+02 0.589E+01 0.732E-03 0.305E-02 -.535E-02
0.479E+02 -.436E+02 0.160E+03 -.424E+02 0.326E+02 -.190E+03 -.550E+01 0.110E+02 0.297E+02 -.153E-01 -.364E-03 0.236E-02
-----------------------------------------------------------------------------------------------
0.254E+02 -.500E+02 -.396E+02 -.213E-13 0.568E-13 0.000E+00 -.254E+02 0.500E+02 0.396E+02 -.321E-01 0.417E-03 -.624E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.38996 9.67850 10.77311 0.014901 -0.001429 -0.004645
23.59602 9.89646 9.28408 0.029164 0.009055 0.034807
24.16311 11.01685 9.65419 -0.008863 -0.006575 -0.013980
4.61839 7.71961 11.47436 -0.002252 0.021576 -0.002821
8.75006 10.49381 9.66672 -0.059763 -0.021528 -0.001994
4.40812 11.53579 10.20570 0.068747 -0.053621 -0.042113
22.95807 9.52359 8.48769 -0.017954 -0.004130 -0.020111
24.04271 11.94759 9.07715 0.003590 0.003192 0.006732
24.78610 11.09034 10.55279 -0.005967 -0.000809 -0.002474
4.70015 6.68936 11.84203 -0.015681 -0.070390 0.020157
4.24787 8.35367 12.29644 -0.013015 0.029202 0.035148
3.89241 7.74770 10.64730 -0.036594 0.009807 -0.036813
9.74885 10.04664 9.59113 0.068506 -0.028036 -0.015829
8.48232 10.94031 8.69775 -0.019483 0.030401 -0.051506
8.77837 11.28679 10.42986 0.005152 0.059330 0.046071
3.38240 11.14296 10.14613 -0.040254 -0.027393 -0.002455
4.59707 11.88416 11.23266 0.009818 0.021217 0.056587
4.50037 12.38920 9.51937 -0.002902 0.034241 -0.019973
5.91008 8.12026 11.02779 0.057786 0.012726 -0.021255
7.83389 9.45504 10.01009 -0.049745 -0.026252 0.027506
5.33909 10.52743 9.80464 0.014809 0.009417 0.008960
-----------------------------------------------------------------------------------
total drift: -0.017527 -0.007438 -0.026263
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.3196280240 eV
energy without entropy= -112.3254259293 energy(sigma->0) = -112.32156066
d Force =-0.1642018E-03[-0.511E-03, 0.183E-03] d Energy =-0.1739386E-03 0.974E-05
d Force =-0.4944545E+00[-0.492E+00,-0.497E+00] d Ewald =-0.4944547E+00 0.209E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 137( 1) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.5216206E-04 (-0.8067717E-02)
number of electron 53.9999981 magnetization 1.9999991
augmentation part 2.4505881 magnetization 0.0648001
free energy = -0.112319673547E+03 energy without entropy= -0.112325471452E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 137( 2) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) :-0.1389602E-03 (-0.1767928E-03)
number of electron 53.9999981 magnetization 1.9999991
augmentation part 2.4507231 magnetization 0.0647882
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8555
0.8555
free energy = -0.112319812507E+03 energy without entropy= -0.112325610413E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 137( 3) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.9375190E-05 (-0.6234235E-05)
number of electron 53.9999981 magnetization 1.9999991
augmentation part 2.4507231 magnetization 0.0647882
free energy = -0.112319821882E+03 energy without entropy= -0.112325619788E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.0335 2 -59.0235 3 -58.9091 4 -59.6577 5 -59.6121
6 -59.7591 7 -42.8263 8 -42.3508 9 -42.3283 10 -41.9199
11 -41.9872 12 -41.8929 13 -41.8804 14 -41.8425 15 -41.9478
16 -42.0072 17 -42.0746 18 -41.9972 19 -80.4868 20 -80.4801
21 -80.5894
E-fermi : -4.3828 XC(G=0): -0.2816 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.6235 1.00000
2 -25.0402 1.00000
3 -24.9796 1.00000
4 -18.9785 1.00000
5 -17.3413 1.00000
6 -16.8300 1.00000
7 -16.5658 1.00000
8 -14.1431 1.00000
9 -13.2348 1.00000
10 -12.0107 1.00000
11 -11.7371 1.00000
12 -11.2804 1.00000
13 -11.1321 1.00000
14 -10.9135 1.00000
15 -10.8397 1.00000
16 -10.6932 1.00000
17 -10.6496 1.00000
18 -10.4704 1.00000
19 -10.3742 1.00000
20 -8.3859 1.00000
21 -7.6769 1.00000
22 -7.4187 1.00000
23 -7.2328 1.00000
24 -7.0429 1.00000
25 -6.9223 1.00000
26 -6.4450 1.00000
27 -5.4510 1.00000
28 -4.5511 1.00000
29 -1.1023 -0.00000
30 -0.5740 -0.00000
31 -0.3584 -0.00000
32 -0.3119 -0.00000
33 -0.0946 -0.00000
34 0.0133 -0.00000
35 0.0769 -0.00000
36 0.1693 -0.00000
37 0.2019 -0.00000
38 0.2230 -0.00000
39 0.2928 -0.00000
40 0.3263 -0.00000
41 0.3542 -0.00000
42 0.3879 -0.00000
43 0.4000 -0.00000
44 0.4770 -0.00000
45 0.5047 -0.00000
46 0.5117 -0.00000
47 0.5610 -0.00000
48 0.5785 -0.00000
49 0.6071 -0.00000
50 0.6300 -0.00000
51 0.6696 -0.00000
52 0.6869 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5100 1.00000
2 -24.9246 1.00000
3 -24.8733 1.00000
4 -18.5805 1.00000
5 -17.3052 1.00000
6 -16.8000 1.00000
7 -16.5385 1.00000
8 -13.6663 1.00000
9 -13.1151 1.00000
10 -11.9391 1.00000
11 -11.6656 1.00000
12 -11.0310 1.00000
13 -10.9647 1.00000
14 -10.8855 1.00000
15 -10.8027 1.00000
16 -10.6731 1.00000
17 -10.6245 1.00000
18 -10.3478 1.00000
19 -10.1504 1.00000
20 -8.0825 1.00000
21 -7.6018 1.00000
22 -7.2753 1.00000
23 -7.1434 1.00000
24 -6.8409 1.00000
25 -6.8145 1.00000
26 -6.3856 1.00000
27 -2.9371 -0.00000
28 -2.8622 -0.00000
29 -0.8181 -0.00000
30 -0.4894 -0.00000
31 -0.2403 -0.00000
32 -0.1942 -0.00000
33 -0.0538 -0.00000
34 0.1157 -0.00000
35 0.1719 -0.00000
36 0.1875 -0.00000
37 0.2828 -0.00000
38 0.3017 -0.00000
39 0.3423 -0.00000
40 0.3704 -0.00000
41 0.4258 -0.00000
42 0.4505 -0.00000
43 0.4809 -0.00000
44 0.5233 -0.00000
45 0.5397 -0.00000
46 0.5670 -0.00000
47 0.6090 -0.00000
48 0.6249 -0.00000
49 0.6437 -0.00000
50 0.6685 -0.00000
51 0.6979 -0.00000
52 0.7129 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.689 27.477 0.001 0.002 0.001 0.001 0.004 0.002
27.477 38.350 0.001 0.003 0.002 0.001 0.005 0.003
0.001 0.001 4.367 0.003 -0.000 8.147 0.005 -0.000
0.002 0.003 0.003 4.369 0.000 0.005 8.151 0.000
0.001 0.002 -0.000 0.000 4.365 -0.000 0.000 8.144
0.001 0.001 8.147 0.005 -0.000 15.209 0.009 -0.000
0.004 0.005 0.005 8.151 0.000 0.009 15.217 0.000
0.002 0.003 -0.000 0.000 8.144 -0.000 0.000 15.204
pseudopotential strength for first ion, spin component: 2
19.619 27.380 -0.012 -0.019 -0.001 -0.022 -0.035 -0.002
27.380 38.216 -0.016 -0.026 -0.002 -0.031 -0.049 -0.003
-0.012 -0.016 4.339 -0.005 -0.001 8.096 -0.010 -0.003
-0.019 -0.026 -0.005 4.333 -0.001 -0.010 8.084 -0.002
-0.001 -0.002 -0.001 -0.001 4.342 -0.003 -0.002 8.100
-0.022 -0.031 8.096 -0.010 -0.003 15.114 -0.017 -0.005
-0.035 -0.049 -0.010 8.084 -0.002 -0.017 15.093 -0.003
-0.002 -0.003 -0.003 -0.002 8.100 -0.005 -0.003 15.122
total augmentation occupancy for first ion, spin component: 1
10.205 -5.328 -1.664 -2.514 -0.105 0.604 0.903 0.032
-5.328 3.104 1.127 1.691 0.059 -0.361 -0.533 -0.013
-1.664 1.127 5.076 -1.084 -0.355 -1.621 0.442 0.155
-2.514 1.691 -1.084 3.368 -0.313 0.442 -0.937 0.118
-0.105 0.059 -0.355 -0.313 5.412 0.155 0.118 -1.751
0.604 -0.361 -1.621 0.442 0.155 0.548 -0.161 -0.060
0.903 -0.533 0.442 -0.937 0.118 -0.161 0.296 -0.043
0.032 -0.013 0.155 0.118 -1.751 -0.060 -0.043 0.592
total augmentation occupancy for first ion, spin component: 2
0.599 -0.399 -0.011 -0.033 -0.008 -0.013 -0.018 -0.000
-0.399 0.365 0.158 0.276 0.030 -0.008 -0.015 -0.002
-0.011 0.158 0.266 0.254 0.024 -0.055 -0.009 0.001
-0.033 0.276 0.254 0.533 0.038 -0.010 -0.060 0.000
-0.008 0.030 0.024 0.038 0.118 0.001 -0.000 -0.048
-0.013 -0.008 -0.055 -0.010 0.001 0.017 -0.004 -0.001
-0.018 -0.015 -0.009 -0.060 -0.000 -0.004 0.010 -0.001
-0.000 -0.002 0.001 0.000 -0.048 -0.001 -0.001 0.018
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1592.24772 1405.02342 247.93618 172.88704 -411.65088 -288.64814
Hartree 2096.39569 1948.39952 1110.04601 93.90741 -331.29195 -234.27345
E(xc) -214.39688 -214.28416 -215.11857 0.35218 -0.01249 0.09246
Local -4243.40933 -3909.31463 -1943.29812 -256.95790 739.31367 519.84874
n-local -86.71668 -90.41383 -95.84058 0.97435 -1.67134 -3.65105
augment 13.44315 14.23817 16.02148 -0.31937 0.31000 1.00062
Kinetic 838.40696 842.44134 876.11052 -10.65682 4.94832 5.51986
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0852198 -2.9660193 -3.1989296 0.1868947 -0.0546729 -0.1109720
in kB -0.4119224 -0.3960074 -0.4271044 0.0249532 -0.0072996 -0.0148164
external PRESSURE = -0.4116781 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.312E+02 -.584E+02 -.125E+03 0.310E+02 0.590E+02 0.125E+03 0.208E+00 -.635E+00 -.859E+00 0.240E-02 0.554E-02 -.974E-03
0.492E+02 0.115E+03 0.109E+02 -.491E+02 -.118E+03 -.952E+01 -.955E-01 0.283E+01 -.138E+01 0.284E-02 -.432E-02 -.430E-02
-.300E+02 -.789E+02 -.282E+02 0.306E+02 0.804E+02 0.285E+02 -.581E+00 -.148E+01 -.232E+00 0.514E-02 0.285E-02 -.942E-03
0.154E+03 0.114E+03 -.781E+02 -.160E+03 -.117E+03 0.800E+02 0.608E+01 0.240E+01 -.194E+01 -.595E-02 -.459E-03 0.986E-03
-.172E+03 -.108E+03 0.538E+02 0.177E+03 0.113E+03 -.558E+02 -.463E+01 -.472E+01 0.196E+01 -.556E-02 0.585E-02 -.249E-02
0.137E+03 -.156E+03 -.188E+02 -.141E+03 0.161E+03 0.204E+02 0.455E+01 -.494E+01 -.162E+01 0.721E-02 -.402E-03 0.746E-03
0.345E+02 0.246E+02 0.391E+02 -.380E+02 -.267E+02 -.434E+02 0.340E+01 0.207E+01 0.423E+01 0.373E-03 -.137E-03 -.151E-03
0.532E+01 -.521E+02 0.264E+02 -.593E+01 0.566E+02 -.292E+02 0.609E+00 -.458E+01 0.287E+01 0.479E-03 -.527E-04 0.646E-04
-.303E+02 -.932E+01 -.466E+02 0.335E+02 0.965E+01 0.512E+02 -.319E+01 -.337E+00 -.460E+01 0.582E-03 0.273E-03 0.586E-03
0.121E+02 0.753E+02 -.311E+02 -.117E+02 -.807E+02 0.330E+02 -.439E+00 0.535E+01 -.191E+01 -.274E-02 0.234E-02 -.817E-03
0.418E+02 -.169E+02 -.634E+02 -.438E+02 0.200E+02 0.676E+02 0.191E+01 -.314E+01 -.417E+01 0.458E-03 -.213E-02 -.165E-02
0.640E+02 0.212E+02 0.383E+02 -.677E+02 -.210E+02 -.426E+02 0.370E+01 -.108E+00 0.421E+01 0.139E-02 0.367E-03 0.236E-02
-.804E+02 0.148E+02 0.109E+02 0.856E+02 -.171E+02 -.113E+02 -.518E+01 0.232E+01 0.391E+00 -.263E-02 0.173E-02 -.727E-03
-.121E+02 -.388E+02 0.669E+02 0.107E+02 0.411E+02 -.719E+02 0.135E+01 -.228E+01 0.497E+01 -.199E-02 -.173E-03 0.247E-02
-.306E+02 -.607E+02 -.387E+02 0.308E+02 0.647E+02 0.426E+02 -.203E+00 -.404E+01 -.385E+01 -.106E-02 -.564E-03 -.243E-02
0.786E+02 0.708E+00 0.390E+01 -.839E+02 -.270E+01 -.422E+01 0.526E+01 0.197E+01 0.314E+00 0.202E-02 -.148E-02 -.479E-03
0.902E+01 -.457E+02 -.630E+02 -.809E+01 0.475E+02 0.682E+02 -.922E+00 -.182E+01 -.522E+01 0.173E-02 -.582E-03 -.950E-03
0.120E+02 -.696E+02 0.396E+02 -.116E+02 0.740E+02 -.431E+02 -.469E+00 -.440E+01 0.353E+01 0.131E-02 -.301E-03 -.432E-04
-.861E+02 0.189E+03 -.375E+02 0.113E+03 -.209E+03 0.301E+02 -.267E+02 0.208E+02 0.733E+01 -.193E-01 -.262E-01 0.169E-01
-.147E+03 0.132E+03 0.402E+02 0.152E+03 -.166E+03 -.461E+02 -.447E+01 0.339E+02 0.592E+01 0.188E-01 0.112E-01 0.139E-01
0.481E+02 -.432E+02 0.160E+03 -.427E+02 0.321E+02 -.190E+03 -.544E+01 0.111E+02 0.297E+02 0.685E-01 0.298E-01 -.109E-01
-----------------------------------------------------------------------------------------------
0.252E+02 -.503E+02 -.397E+02 0.711E-14 0.995E-13 -.853E-13 -.253E+02 0.502E+02 0.397E+02 0.740E-01 0.231E-01 0.111E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.38981 9.67959 10.77276 0.011270 -0.001772 -0.005494
23.59543 9.89620 9.28521 0.011771 -0.007809 0.006630
24.16235 11.01669 9.65379 0.010165 0.016660 0.001547
4.61886 7.71977 11.47435 -0.003680 0.007140 -0.000290
8.75058 10.49340 9.66683 -0.041010 -0.016771 0.000372
4.40772 11.53547 10.20554 0.038606 -0.024384 -0.019585
22.95867 9.52399 8.48707 -0.015953 -0.005482 -0.008751
24.04306 11.94807 9.07728 -0.000933 -0.005443 0.003728
24.78623 11.09012 10.55182 -0.008146 -0.000353 0.000360
4.70275 6.68871 11.84231 -0.024265 -0.038731 0.013253
4.24741 8.35460 12.29644 -0.003524 0.011849 0.019547
3.89186 7.74641 10.64709 -0.018001 0.009952 -0.021929
9.75031 10.04535 9.59199 0.034231 -0.014050 -0.011284
8.48420 10.94031 8.69687 -0.016710 0.021524 -0.031451
8.77824 11.28680 10.43097 0.006038 0.038431 0.022919
3.38049 11.14434 10.14665 -0.019059 -0.021853 -0.004400
4.59644 11.88443 11.23342 0.008362 0.011367 0.029431
4.50067 12.38937 9.51913 -0.004576 0.022141 -0.011226
5.91062 8.12142 11.02722 0.030782 -0.003563 -0.009126
7.83319 9.45483 10.00936 -0.028953 -0.008063 0.021643
5.33655 10.52620 9.80490 0.033583 0.009208 0.004104
-----------------------------------------------------------------------------------
total drift: -0.009943 0.003412 -0.020828
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.3198218824 eV
energy without entropy= -112.3256197878 energy(sigma->0) = -112.32175452
d Force = 0.1773356E-03[-0.219E-04, 0.377E-03] d Energy = 0.1938584E-03-0.165E-04
d Force = 0.3637615E+00[ 0.365E+00, 0.362E+00] d Ewald = 0.3637616E+00-0.826E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 138( 1) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.1386900E-03 (-0.8285479E-03)
number of electron 53.9999979 magnetization 1.9999991
augmentation part 2.4504970 magnetization 0.0647944
free energy = -0.112319951197E+03 energy without entropy= -0.112325749103E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 138( 2) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.2867276E-04 (-0.2150767E-04)
number of electron 53.9999979 magnetization 1.9999991
augmentation part 2.4506390 magnetization 0.0647820
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7546
0.7546
free energy = -0.112319979870E+03 energy without entropy= -0.112325777775E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 138( 3) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.5084949E-05 (-0.4204868E-06)
number of electron 53.9999979 magnetization 1.9999991
augmentation part 2.4506390 magnetization 0.0647820
free energy = -0.112319984955E+03 energy without entropy= -0.112325782860E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.0337 2 -59.0236 3 -58.9087 4 -59.6612 5 -59.6148
6 -59.7589 7 -42.8259 8 -42.3518 9 -42.3307 10 -41.9205
11 -41.9896 12 -41.8954 13 -41.8770 14 -41.8441 15 -41.9475
16 -42.0030 17 -42.0728 18 -41.9958 19 -80.4882 20 -80.4828
21 -80.5908
E-fermi : -4.3825 XC(G=0): -0.2874 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.6252 1.00000
2 -25.0414 1.00000
3 -24.9817 1.00000
4 -18.9769 1.00000
5 -17.3419 1.00000
6 -16.8300 1.00000
7 -16.5669 1.00000
8 -14.1435 1.00000
9 -13.2360 1.00000
10 -12.0117 1.00000
11 -11.7384 1.00000
12 -11.2796 1.00000
13 -11.1327 1.00000
14 -10.9135 1.00000
15 -10.8401 1.00000
16 -10.6939 1.00000
17 -10.6502 1.00000
18 -10.4714 1.00000
19 -10.3750 1.00000
20 -8.3861 1.00000
21 -7.6779 1.00000
22 -7.4192 1.00000
23 -7.2344 1.00000
24 -7.0417 1.00000
25 -6.9233 1.00000
26 -6.4467 1.00000
27 -5.4506 1.00000
28 -4.5509 1.00000
29 -1.1035 -0.00000
30 -0.5734 -0.00000
31 -0.3555 -0.00000
32 -0.3151 -0.00000
33 -0.0956 -0.00000
34 0.0131 -0.00000
35 0.0736 -0.00000
36 0.1631 -0.00000
37 0.2019 -0.00000
38 0.2245 -0.00000
39 0.2849 -0.00000
40 0.3190 -0.00000
41 0.3507 -0.00000
42 0.3858 -0.00000
43 0.4013 -0.00000
44 0.4753 -0.00000
45 0.5030 -0.00000
46 0.5064 -0.00000
47 0.5561 -0.00000
48 0.5671 -0.00000
49 0.6006 -0.00000
50 0.6226 -0.00000
51 0.6622 -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 -25.5116 1.00000
2 -24.9258 1.00000
3 -24.8754 1.00000
4 -18.5789 1.00000
5 -17.3058 1.00000
6 -16.8000 1.00000
7 -16.5396 1.00000
8 -13.6664 1.00000
9 -13.1163 1.00000
10 -11.9402 1.00000
11 -11.6669 1.00000
12 -11.0316 1.00000
13 -10.9639 1.00000
14 -10.8855 1.00000
15 -10.8031 1.00000
16 -10.6739 1.00000
17 -10.6250 1.00000
18 -10.3487 1.00000
19 -10.1520 1.00000
20 -8.0829 1.00000
21 -7.6028 1.00000
22 -7.2760 1.00000
23 -7.1449 1.00000
24 -6.8397 1.00000
25 -6.8155 1.00000
26 -6.3873 1.00000
27 -2.9361 -0.00000
28 -2.8616 -0.00000
29 -0.8193 -0.00000
30 -0.4890 -0.00000
31 -0.2451 -0.00000
32 -0.1924 -0.00000
33 -0.0507 -0.00000
34 0.1126 -0.00000
35 0.1728 -0.00000
36 0.1806 -0.00000
37 0.2820 -0.00000
38 0.2898 -0.00000
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42 0.4402 -0.00000
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45 0.5362 -0.00000
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47 0.5906 -0.00000
48 0.6153 -0.00000
49 0.6442 -0.00000
50 0.6702 -0.00000
51 0.6916 -0.00000
52 0.7121 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.689 27.477 0.001 0.002 0.001 0.001 0.004 0.002
27.477 38.350 0.001 0.003 0.002 0.001 0.005 0.003
0.001 0.001 4.367 0.003 -0.000 8.147 0.005 -0.000
0.002 0.003 0.003 4.369 0.000 0.005 8.151 0.000
0.001 0.002 -0.000 0.000 4.365 -0.000 0.000 8.144
0.001 0.001 8.147 0.005 -0.000 15.209 0.009 -0.000
0.004 0.005 0.005 8.151 0.000 0.009 15.217 0.000
0.002 0.003 -0.000 0.000 8.144 -0.000 0.000 15.204
pseudopotential strength for first ion, spin component: 2
19.619 27.380 -0.012 -0.019 -0.001 -0.022 -0.035 -0.002
27.380 38.216 -0.016 -0.026 -0.002 -0.030 -0.049 -0.003
-0.012 -0.016 4.339 -0.005 -0.001 8.096 -0.010 -0.003
-0.019 -0.026 -0.005 4.333 -0.001 -0.010 8.084 -0.002
-0.001 -0.002 -0.001 -0.001 4.342 -0.003 -0.002 8.100
-0.022 -0.030 8.096 -0.010 -0.003 15.114 -0.018 -0.005
-0.035 -0.049 -0.010 8.084 -0.002 -0.018 15.093 -0.003
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total augmentation occupancy for first ion, spin component: 1
10.211 -5.331 -1.661 -2.517 -0.101 0.603 0.904 0.030
-5.331 3.106 1.125 1.693 0.057 -0.361 -0.533 -0.013
-1.661 1.125 5.077 -1.085 -0.355 -1.621 0.442 0.155
-2.517 1.693 -1.085 3.370 -0.314 0.442 -0.937 0.119
-0.101 0.057 -0.355 -0.314 5.415 0.155 0.119 -1.752
0.603 -0.361 -1.621 0.442 0.155 0.548 -0.161 -0.060
0.904 -0.533 0.442 -0.937 0.119 -0.161 0.297 -0.043
0.030 -0.013 0.155 0.119 -1.752 -0.060 -0.043 0.592
total augmentation occupancy for first ion, spin component: 2
0.599 -0.399 -0.011 -0.033 -0.008 -0.013 -0.018 -0.000
-0.399 0.365 0.158 0.276 0.030 -0.008 -0.015 -0.002
-0.011 0.158 0.265 0.254 0.024 -0.055 -0.008 0.001
-0.033 0.276 0.254 0.534 0.038 -0.010 -0.060 0.000
-0.008 0.030 0.024 0.038 0.118 0.001 -0.000 -0.048
-0.013 -0.008 -0.055 -0.010 0.001 0.017 -0.004 -0.001
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-0.000 -0.002 0.001 0.000 -0.048 -0.001 -0.001 0.018
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1592.29107 1405.01860 247.95307 172.87859 -411.81539 -288.72195
Hartree 2096.42177 1948.44510 1110.05838 93.93532 -331.36170 -234.30451
E(xc) -214.39277 -214.28009 -215.11467 0.35256 -0.01286 0.09238
Local -4243.47519 -3909.36435 -1943.32569 -256.98283 739.52758 519.94463
n-local -86.71057 -90.41265 -95.83668 0.97311 -1.67416 -3.65463
augment 13.44382 14.23982 16.02267 -0.31887 0.31138 1.00143
Kinetic 838.40000 842.44679 876.10247 -10.65954 4.96873 5.52273
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0777298 -2.9626358 -3.1963175 0.1783332 -0.0564226 -0.1199064
in kB -0.4109224 -0.3955557 -0.4267556 0.0238101 -0.0075333 -0.0160093
external PRESSURE = -0.4110779 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.311E+02 -.583E+02 -.125E+03 0.309E+02 0.589E+02 0.126E+03 0.196E+00 -.644E+00 -.850E+00 -.137E-02 -.151E-02 0.523E-03
0.492E+02 0.115E+03 0.109E+02 -.491E+02 -.118E+03 -.956E+01 -.990E-01 0.283E+01 -.138E+01 -.711E-03 0.278E-02 0.112E-02
-.300E+02 -.789E+02 -.283E+02 0.306E+02 0.804E+02 0.285E+02 -.585E+00 -.149E+01 -.237E+00 -.227E-02 -.194E-02 -.550E-04
0.154E+03 0.114E+03 -.781E+02 -.160E+03 -.117E+03 0.800E+02 0.609E+01 0.239E+01 -.193E+01 0.924E-03 -.740E-03 -.183E-03
-.172E+03 -.108E+03 0.539E+02 0.177E+03 0.113E+03 -.558E+02 -.462E+01 -.472E+01 0.196E+01 0.421E-02 -.704E-03 0.237E-03
0.137E+03 -.156E+03 -.188E+02 -.141E+03 0.161E+03 0.204E+02 0.455E+01 -.494E+01 -.162E+01 -.405E-02 0.289E-03 0.394E-03
0.346E+02 0.246E+02 0.391E+02 -.380E+02 -.267E+02 -.433E+02 0.340E+01 0.207E+01 0.423E+01 0.223E-04 0.287E-03 0.246E-03
0.534E+01 -.521E+02 0.264E+02 -.595E+01 0.566E+02 -.293E+02 0.612E+00 -.458E+01 0.287E+01 -.204E-03 -.110E-03 0.238E-04
-.303E+02 -.931E+01 -.466E+02 0.335E+02 0.965E+01 0.512E+02 -.319E+01 -.337E+00 -.460E+01 -.254E-03 -.152E-03 -.158E-03
0.121E+02 0.753E+02 -.310E+02 -.117E+02 -.807E+02 0.330E+02 -.436E+00 0.535E+01 -.191E+01 0.460E-03 -.494E-04 -.232E-04
0.418E+02 -.169E+02 -.634E+02 -.437E+02 0.200E+02 0.676E+02 0.191E+01 -.314E+01 -.417E+01 -.772E-04 0.243E-03 0.180E-03
0.640E+02 0.211E+02 0.383E+02 -.677E+02 -.210E+02 -.426E+02 0.370E+01 -.110E+00 0.421E+01 -.153E-03 -.107E-03 -.344E-03
-.804E+02 0.148E+02 0.109E+02 0.856E+02 -.171E+02 -.113E+02 -.518E+01 0.232E+01 0.391E+00 -.255E-03 0.158E-03 0.230E-03
-.121E+02 -.388E+02 0.669E+02 0.107E+02 0.411E+02 -.719E+02 0.135E+01 -.228E+01 0.497E+01 0.774E-03 -.298E-03 0.445E-04
-.306E+02 -.607E+02 -.387E+02 0.308E+02 0.647E+02 0.426E+02 -.206E+00 -.404E+01 -.385E+01 0.559E-03 -.566E-03 -.161E-03
0.786E+02 0.725E+00 0.391E+01 -.838E+02 -.272E+01 -.422E+01 0.525E+01 0.197E+01 0.313E+00 0.373E-03 0.576E-03 0.168E-03
0.904E+01 -.457E+02 -.630E+02 -.811E+01 0.475E+02 0.682E+02 -.920E+00 -.182E+01 -.522E+01 -.825E-03 -.168E-03 -.643E-03
0.121E+02 -.696E+02 0.395E+02 -.116E+02 0.740E+02 -.431E+02 -.466E+00 -.440E+01 0.353E+01 -.568E-03 -.492E-03 0.444E-03
-.861E+02 0.189E+03 -.375E+02 0.113E+03 -.209E+03 0.301E+02 -.267E+02 0.208E+02 0.733E+01 -.223E-02 0.765E-02 -.207E-02
-.147E+03 0.132E+03 0.402E+02 0.152E+03 -.166E+03 -.460E+02 -.448E+01 0.339E+02 0.591E+01 0.445E-02 -.183E-02 -.979E-02
0.481E+02 -.433E+02 0.160E+03 -.426E+02 0.322E+02 -.190E+03 -.545E+01 0.111E+02 0.297E+02 -.241E-01 -.991E-02 -.275E-04
-----------------------------------------------------------------------------------------------
0.253E+02 -.502E+02 -.397E+02 -.426E-13 0.497E-13 -.568E-13 -.253E+02 0.502E+02 0.397E+02 -.253E-01 -.659E-02 -.984E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.38993 9.67932 10.77280 0.005792 -0.000145 -0.000547
23.59566 9.89621 9.28499 0.014369 -0.002175 0.011160
24.16260 11.01685 9.65390 0.002026 0.002949 -0.003961
4.61872 7.71978 11.47435 -0.002033 0.005464 -0.001016
8.75016 10.49338 9.66680 -0.031382 -0.010483 -0.000316
4.40809 11.53538 10.20544 0.033881 -0.024378 -0.016745
22.95842 9.52385 8.48716 -0.012469 -0.002949 -0.007217
24.04297 11.94792 9.07727 0.000127 -0.000095 0.002790
24.78614 11.09017 10.55205 -0.005543 0.000551 0.001618
4.70195 6.68859 11.84234 -0.022103 -0.035054 0.010865
4.24749 8.35446 12.29658 -0.003501 0.013350 0.018582
3.89187 7.74679 10.64699 -0.017071 0.010298 -0.019680
9.75020 10.04556 9.59171 0.027569 -0.011969 -0.011263
8.48363 10.94046 8.69686 -0.016570 0.018842 -0.027857
8.77831 11.28707 10.43086 0.004157 0.033769 0.020065
3.38081 11.14385 10.14649 -0.013535 -0.019934 -0.003747
4.59665 11.88444 11.23345 0.007838 0.009914 0.025914
4.50056 12.38948 9.51911 -0.003209 0.020111 -0.010732
5.91071 8.12112 11.02729 0.028478 -0.003946 -0.008419
7.83315 9.45482 10.00969 -0.025447 -0.010546 0.017906
5.33740 10.52656 9.80487 0.028626 0.006427 0.002602
-----------------------------------------------------------------------------------
total drift: -0.013323 -0.002858 -0.023307
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.3199849549 eV
energy without entropy= -112.3257828602 energy(sigma->0) = -112.32191759
d Force = 0.1419523E-03[ 0.130E-03, 0.154E-03] d Energy = 0.1630725E-03-0.211E-04
d Force =-0.5539451E-01[-0.553E-01,-0.555E-01] d Ewald =-0.5539450E-01-0.641E-08
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000163 1 .order -0.000142 -0.000154 -0.000130
(g-gl).g = 0.774E-03 g.g = 0.101E-02 gl.gl = 0.613E-03
g(Force) = 0.101E-02 g(Stress)= 0.000E+00 ortho = 0.282E-04
gamma = 1.26261
trial = 0.14721
opt step = 0.58885 (harmonic = 0.94695) maximal distance =0.00338949
next E = -112.320317 (d E = -0.00050)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 139( 1) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1831611E-03 (-0.7188348E-02)
number of electron 53.9999975 magnetization 1.9999991
augmentation part 2.4502594 magnetization 0.0647761
free energy = -0.112320163031E+03 energy without entropy= -0.112325960936E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 139( 2) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.1137772E-03 (-0.1554005E-03)
number of electron 53.9999975 magnetization 1.9999991
augmentation part 2.4506884 magnetization 0.0647426
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8802
0.8802
free energy = -0.112320276808E+03 energy without entropy= -0.112326074714E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 139( 3) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.6549078E-05 (-0.3866911E-05)
number of electron 53.9999975 magnetization 1.9999991
augmentation part 2.4506884 magnetization 0.0647426
free energy = -0.112320270259E+03 energy without entropy= -0.112326068164E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.0330 2 -59.0249 3 -58.9090 4 -59.6619 5 -59.6161
6 -59.7592 7 -42.8247 8 -42.3552 9 -42.3345 10 -41.9193
11 -41.9920 12 -41.8971 13 -41.8693 14 -41.8421 15 -41.9423
16 -41.9965 17 -42.0681 18 -41.9934 19 -80.4891 20 -80.4873
21 -80.5925
E-fermi : -4.3797 XC(G=0): -0.2864 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.6284 1.00000
2 -25.0433 1.00000
3 -24.9855 1.00000
4 -18.9736 1.00000
5 -17.3416 1.00000
6 -16.8287 1.00000
7 -16.5666 1.00000
8 -14.1443 1.00000
9 -13.2372 1.00000
10 -12.0132 1.00000
11 -11.7395 1.00000
12 -11.2780 1.00000
13 -11.1329 1.00000
14 -10.9123 1.00000
15 -10.8392 1.00000
16 -10.6939 1.00000
17 -10.6497 1.00000
18 -10.4746 1.00000
19 -10.3752 1.00000
20 -8.3848 1.00000
21 -7.6785 1.00000
22 -7.4192 1.00000
23 -7.2365 1.00000
24 -7.0390 1.00000
25 -6.9244 1.00000
26 -6.4493 1.00000
27 -5.4496 1.00000
28 -4.5481 1.00000
29 -1.1073 -0.00000
30 -0.5728 -0.00000
31 -0.3564 -0.00000
32 -0.3121 -0.00000
33 -0.0919 -0.00000
34 0.0160 -0.00000
35 0.0792 -0.00000
36 0.1581 -0.00000
37 0.2053 -0.00000
38 0.2230 -0.00000
39 0.2841 -0.00000
40 0.3185 -0.00000
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48 0.5684 -0.00000
49 0.5941 -0.00000
50 0.6254 -0.00000
51 0.6591 -0.00000
52 0.6754 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5149 1.00000
2 -24.9279 1.00000
3 -24.8791 1.00000
4 -18.5757 1.00000
5 -17.3055 1.00000
6 -16.7987 1.00000
7 -16.5393 1.00000
8 -13.6666 1.00000
9 -13.1176 1.00000
10 -11.9418 1.00000
11 -11.6680 1.00000
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14 -10.8842 1.00000
15 -10.8019 1.00000
16 -10.6739 1.00000
17 -10.6244 1.00000
18 -10.3490 1.00000
19 -10.1567 1.00000
20 -8.0821 1.00000
21 -7.6034 1.00000
22 -7.2764 1.00000
23 -7.1471 1.00000
24 -6.8370 1.00000
25 -6.8167 1.00000
26 -6.3899 1.00000
27 -2.9337 -0.00000
28 -2.8578 -0.00000
29 -0.8229 -0.00000
30 -0.4854 -0.00000
31 -0.2403 -0.00000
32 -0.1878 -0.00000
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48 0.6164 -0.00000
49 0.6474 -0.00000
50 0.6725 -0.00000
51 0.6906 -0.00000
52 0.7173 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.689 27.477 0.001 0.002 0.001 0.001 0.004 0.002
27.477 38.350 0.001 0.003 0.002 0.001 0.005 0.003
0.001 0.001 4.367 0.003 -0.000 8.147 0.005 -0.000
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0.001 0.001 8.147 0.005 -0.000 15.209 0.008 -0.000
0.004 0.005 0.005 8.151 0.000 0.008 15.217 0.000
0.002 0.003 -0.000 0.000 8.144 -0.000 0.000 15.204
pseudopotential strength for first ion, spin component: 2
19.619 27.380 -0.012 -0.019 -0.001 -0.022 -0.035 -0.002
27.380 38.216 -0.016 -0.026 -0.002 -0.030 -0.049 -0.003
-0.012 -0.016 4.339 -0.005 -0.001 8.096 -0.010 -0.003
-0.019 -0.026 -0.005 4.333 -0.001 -0.010 8.084 -0.002
-0.001 -0.002 -0.001 -0.001 4.342 -0.003 -0.002 8.100
-0.022 -0.030 8.096 -0.010 -0.003 15.114 -0.018 -0.005
-0.035 -0.049 -0.010 8.084 -0.002 -0.018 15.093 -0.003
-0.002 -0.003 -0.003 -0.002 8.100 -0.005 -0.003 15.122
total augmentation occupancy for first ion, spin component: 1
10.223 -5.338 -1.656 -2.524 -0.090 0.601 0.906 0.026
-5.338 3.110 1.121 1.697 0.050 -0.359 -0.535 -0.010
-1.656 1.121 5.080 -1.087 -0.357 -1.623 0.443 0.155
-2.524 1.697 -1.087 3.374 -0.318 0.443 -0.939 0.120
-0.090 0.050 -0.357 -0.318 5.422 0.155 0.120 -1.754
0.601 -0.359 -1.623 0.443 0.155 0.549 -0.161 -0.060
0.906 -0.535 0.443 -0.939 0.120 -0.161 0.297 -0.044
0.026 -0.010 0.155 0.120 -1.754 -0.060 -0.044 0.593
total augmentation occupancy for first ion, spin component: 2
0.599 -0.400 -0.012 -0.033 -0.007 -0.013 -0.018 -0.000
-0.400 0.366 0.158 0.276 0.030 -0.008 -0.015 -0.002
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-0.007 0.030 0.024 0.038 0.118 0.001 -0.000 -0.048
-0.013 -0.008 -0.054 -0.009 0.001 0.017 -0.004 -0.001
-0.018 -0.015 -0.008 -0.060 -0.000 -0.004 0.010 -0.001
-0.000 -0.002 0.001 0.000 -0.048 -0.001 -0.001 0.018
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1592.42066 1405.00336 248.00338 172.85388 -412.30929 -288.94347
Hartree 2096.44450 1948.53655 1110.06965 93.99907 -331.55494 -234.38188
E(xc) -214.38802 -214.27501 -215.10962 0.35288 -0.01368 0.09268
Local -4243.61933 -3909.48029 -1943.38532 -257.04362 740.15037 520.21875
n-local -86.68358 -90.40999 -95.81775 0.97115 -1.67962 -3.66645
augment 13.44591 14.24358 16.02470 -0.31750 0.31550 1.00365
Kinetic 838.34962 842.41991 876.05265 -10.66780 5.02368 5.53030
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0860995 -3.0177255 -3.2181653 0.1480716 -0.0679775 -0.1464331
in kB -0.4120399 -0.4029109 -0.4296726 0.0197697 -0.0090760 -0.0195510
external PRESSURE = -0.4148745 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.308E+02 -.580E+02 -.125E+03 0.306E+02 0.586E+02 0.126E+03 0.162E+00 -.660E+00 -.826E+00 -.416E-02 -.419E-02 -.670E-03
0.491E+02 0.115E+03 0.111E+02 -.489E+02 -.118E+03 -.968E+01 -.107E+00 0.283E+01 -.137E+01 -.313E-02 0.719E-02 0.300E-02
-.300E+02 -.787E+02 -.283E+02 0.306E+02 0.802E+02 0.285E+02 -.596E+00 -.151E+01 -.255E+00 -.581E-02 -.338E-02 0.733E-03
0.154E+03 0.114E+03 -.780E+02 -.160E+03 -.117E+03 0.799E+02 0.609E+01 0.238E+01 -.193E+01 0.308E-02 -.236E-02 -.133E-02
-.172E+03 -.108E+03 0.540E+02 0.177E+03 0.113E+03 -.560E+02 -.461E+01 -.472E+01 0.197E+01 0.110E-01 -.395E-02 0.147E-02
0.137E+03 -.156E+03 -.188E+02 -.141E+03 0.161E+03 0.204E+02 0.455E+01 -.493E+01 -.162E+01 -.120E-01 0.164E-02 0.635E-03
0.346E+02 0.246E+02 0.390E+02 -.380E+02 -.267E+02 -.433E+02 0.341E+01 0.207E+01 0.422E+01 -.290E-03 0.519E-03 0.278E-03
0.539E+01 -.521E+02 0.264E+02 -.600E+01 0.567E+02 -.293E+02 0.619E+00 -.459E+01 0.288E+01 -.571E-03 0.700E-04 0.887E-06
-.302E+02 -.930E+01 -.467E+02 0.334E+02 0.963E+01 0.513E+02 -.318E+01 -.335E+00 -.461E+01 -.580E-03 -.244E-03 -.402E-03
0.122E+02 0.753E+02 -.310E+02 -.118E+02 -.806E+02 0.329E+02 -.424E+00 0.535E+01 -.191E+01 0.201E-02 0.439E-03 -.278E-03
0.418E+02 -.169E+02 -.635E+02 -.437E+02 0.200E+02 0.676E+02 0.191E+01 -.314E+01 -.418E+01 -.265E-03 0.334E-03 -.168E-03
0.640E+02 0.211E+02 0.384E+02 -.677E+02 -.209E+02 -.426E+02 0.370E+01 -.115E+00 0.421E+01 -.648E-04 -.476E-03 -.645E-03
-.804E+02 0.147E+02 0.110E+02 0.856E+02 -.170E+02 -.114E+02 -.518E+01 0.231E+01 0.394E+00 -.842E-03 0.155E-03 0.922E-03
-.121E+02 -.388E+02 0.668E+02 0.107E+02 0.411E+02 -.718E+02 0.135E+01 -.228E+01 0.496E+01 0.288E-02 -.125E-02 0.305E-03
-.307E+02 -.607E+02 -.387E+02 0.309E+02 0.647E+02 0.425E+02 -.214E+00 -.404E+01 -.384E+01 0.149E-02 -.212E-02 -.401E-03
0.785E+02 0.780E+00 0.392E+01 -.838E+02 -.277E+01 -.424E+01 0.524E+01 0.197E+01 0.314E+00 0.470E-03 0.226E-02 0.548E-03
0.908E+01 -.456E+02 -.630E+02 -.815E+01 0.475E+02 0.682E+02 -.916E+00 -.182E+01 -.521E+01 -.268E-02 -.274E-03 -.185E-02
0.122E+02 -.696E+02 0.395E+02 -.117E+02 0.740E+02 -.430E+02 -.457E+00 -.440E+01 0.353E+01 -.177E-02 -.144E-02 0.128E-02
-.860E+02 0.189E+03 -.375E+02 0.113E+03 -.210E+03 0.302E+02 -.267E+02 0.208E+02 0.732E+01 -.886E-02 0.192E-01 -.846E-02
-.148E+03 0.132E+03 0.400E+02 0.152E+03 -.166E+03 -.458E+02 -.452E+01 0.339E+02 0.588E+01 0.111E-01 -.435E-02 -.294E-01
0.479E+02 -.436E+02 0.160E+03 -.423E+02 0.326E+02 -.190E+03 -.554E+01 0.110E+02 0.297E+02 -.711E-01 -.275E-01 0.773E-03
-----------------------------------------------------------------------------------------------
0.255E+02 -.501E+02 -.396E+02 0.711E-14 -.114E-12 -.853E-13 -.255E+02 0.501E+02 0.397E+02 -.801E-01 -.198E-01 -.337E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.39028 9.67850 10.77294 -0.007963 0.000713 0.017917
23.59633 9.89623 9.28431 0.023729 0.022080 0.023858
24.16337 11.01732 9.65422 -0.024241 -0.043751 -0.021101
4.61831 7.71982 11.47435 0.000269 -0.002622 -0.002128
8.74892 10.49332 9.66673 -0.002399 0.007512 -0.002542
4.40920 11.53508 10.20513 0.019012 -0.021114 -0.008990
22.95765 9.52345 8.48742 -0.002675 0.003879 -0.002519
24.04270 11.94746 9.07726 0.002484 0.015075 -0.000638
24.78587 11.09032 10.55276 0.001256 0.001974 0.005267
4.69957 6.68824 11.84242 -0.016109 -0.029389 0.004718
4.24776 8.35404 12.29700 -0.005160 0.020094 0.019914
3.89188 7.74793 10.64667 -0.018402 0.010705 -0.017997
9.74988 10.04619 9.59085 0.010737 -0.007738 -0.011666
8.48193 10.94092 8.69682 -0.017822 0.012099 -0.021556
8.77854 11.28789 10.43056 -0.001379 0.021896 0.013651
3.38178 11.14239 10.14603 0.002001 -0.015560 -0.002335
4.59728 11.88450 11.23353 0.005553 0.005562 0.015934
4.50025 12.38983 9.51904 -0.000255 0.012900 -0.008720
5.91097 8.12021 11.02751 0.019688 -0.005460 -0.006115
7.83304 9.45480 10.01068 -0.008606 -0.016625 0.007810
5.33994 10.52764 9.80477 0.020283 0.007769 -0.002761
-----------------------------------------------------------------------------------
total drift: -0.016184 -0.003098 -0.021897
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.3202702591 eV
energy without entropy= -112.3260681645 energy(sigma->0) = -112.32220289
d Force = 0.3015710E-03[ 0.213E-03, 0.390E-03] d Energy = 0.2853043E-03 0.163E-04
d Force =-0.1646561E+00[-0.164E+00,-0.166E+00] d Ewald =-0.1646559E+00-0.175E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 140( 1) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) : 0.4208815E-03 (-0.2862444E-01)
number of electron 53.9999968 magnetization 1.9999991
augmentation part 2.4498282 magnetization 0.0647176
free energy = -0.112319855927E+03 energy without entropy= -0.112325653832E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 140( 2) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.4483908E-03 (-0.6116947E-03)
number of electron 53.9999968 magnetization 1.9999991
augmentation part 2.4507470 magnetization 0.0646547
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8895
0.8895
free energy = -0.112320304317E+03 energy without entropy= -0.112326102223E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 140( 3) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) : 0.1641070E-04 (-0.1538902E-04)
number of electron 53.9999968 magnetization 1.9999991
augmentation part 2.4505772 magnetization 0.0646748
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3377
0.9036 1.7718
free energy = -0.112320287907E+03 energy without entropy= -0.112326085812E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 140( 4) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.1924187E-05 (-0.1071477E-04)
number of electron 53.9999968 magnetization 1.9999991
augmentation part 2.4503845 magnetization 0.0646615
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2736
2.2036 0.9127 0.7046
free energy = -0.112320289831E+03 energy without entropy= -0.112326087736E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 140( 5) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.2326669E-04 (-0.2253773E-05)
number of electron 53.9999968 magnetization 1.9999991
augmentation part 2.4504469 magnetization 0.0646541
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2266
2.3332 0.9593 0.9593 0.6545
free energy = -0.112320313098E+03 energy without entropy= -0.112326111003E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 140( 6) ---------------------------------------
eigenvalue-minimisations : 188
total energy-change (2. order) :-0.1348040E-04 (-0.3879943E-06)
number of electron 53.9999968 magnetization 1.9999991
augmentation part 2.4505256 magnetization 0.0646466
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2062
2.4338 1.1073 1.1073 0.7432 0.6397
free energy = -0.112320326578E+03 energy without entropy= -0.112326124483E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 140( 7) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.9034223E-05 (-0.7717724E-07)
number of electron 53.9999968 magnetization 1.9999991
augmentation part 2.4505256 magnetization 0.0646466
free energy = -0.112320335612E+03 energy without entropy= -0.112326133518E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.0310 2 -59.0281 3 -58.9109 4 -59.6638 5 -59.6212
6 -59.7648 7 -42.8232 8 -42.3617 9 -42.3401 10 -41.9181
11 -41.9957 12 -41.8996 13 -41.8602 14 -41.8358 15 -41.9323
16 -41.9905 17 -42.0617 18 -41.9918 19 -80.4898 20 -80.4958
21 -80.5961
E-fermi : -4.3732 XC(G=0): -0.2778 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.6352 1.00000
2 -25.0483 1.00000
3 -24.9926 1.00000
4 -18.9681 1.00000
5 -17.3420 1.00000
6 -16.8281 1.00000
7 -16.5667 1.00000
8 -14.1458 1.00000
9 -13.2403 1.00000
10 -12.0174 1.00000
11 -11.7420 1.00000
12 -11.2752 1.00000
13 -11.1345 1.00000
14 -10.9115 1.00000
15 -10.8385 1.00000
16 -10.6950 1.00000
17 -10.6496 1.00000
18 -10.4811 1.00000
19 -10.3763 1.00000
20 -8.3828 1.00000
21 -7.6802 1.00000
22 -7.4201 1.00000
23 -7.2408 1.00000
24 -7.0340 1.00000
25 -6.9271 1.00000
26 -6.4549 1.00000
27 -5.4471 1.00000
28 -4.5416 1.00000
29 -1.1149 -0.00000
30 -0.5704 -0.00000
31 -0.3537 -0.00000
32 -0.3106 -0.00000
33 -0.0877 -0.00000
34 0.0206 -0.00000
35 0.0796 -0.00000
36 0.1605 -0.00000
37 0.2106 -0.00000
38 0.2273 -0.00000
39 0.2897 -0.00000
40 0.3268 -0.00000
41 0.3508 -0.00000
42 0.3861 -0.00000
43 0.4075 -0.00000
44 0.4842 -0.00000
45 0.5109 -0.00000
46 0.5160 -0.00000
47 0.5552 -0.00000
48 0.5805 -0.00000
49 0.5995 -0.00000
50 0.6344 -0.00000
51 0.6607 -0.00000
52 0.6859 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5220 1.00000
2 -24.9335 1.00000
3 -24.8860 1.00000
4 -18.5703 1.00000
5 -17.3059 1.00000
6 -16.7981 1.00000
7 -16.5395 1.00000
8 -13.6666 1.00000
9 -13.1212 1.00000
10 -11.9461 1.00000
11 -11.6703 1.00000
12 -11.0330 1.00000
13 -10.9589 1.00000
14 -10.8834 1.00000
15 -10.8006 1.00000
16 -10.6750 1.00000
17 -10.6243 1.00000
18 -10.3502 1.00000
19 -10.1662 1.00000
20 -8.0812 1.00000
21 -7.6053 1.00000
22 -7.2782 1.00000
23 -7.1514 1.00000
24 -6.8322 1.00000
25 -6.8197 1.00000
26 -6.3956 1.00000
27 -2.9290 -0.00000
28 -2.8494 -0.00000
29 -0.8308 -0.00000
30 -0.4842 -0.00000
31 -0.2313 -0.00000
32 -0.1916 -0.00000
33 -0.0452 -0.00000
34 0.1174 -0.00000
35 0.1715 -0.00000
36 0.1902 -0.00000
37 0.2815 -0.00000
38 0.3020 -0.00000
39 0.3457 -0.00000
40 0.3828 -0.00000
41 0.4346 -0.00000
42 0.4549 -0.00000
43 0.4916 -0.00000
44 0.5306 -0.00000
45 0.5499 -0.00000
46 0.5645 -0.00000
47 0.6076 -0.00000
48 0.6252 -0.00000
49 0.6549 -0.00000
50 0.6748 -0.00000
51 0.7001 -0.00000
52 0.7255 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.689 27.477 0.001 0.002 0.001 0.001 0.003 0.002
27.477 38.350 0.001 0.003 0.002 0.001 0.005 0.003
0.001 0.001 4.367 0.003 -0.000 8.147 0.005 -0.000
0.002 0.003 0.003 4.369 -0.000 0.005 8.151 -0.000
0.001 0.002 -0.000 -0.000 4.366 -0.000 -0.000 8.145
0.001 0.001 8.147 0.005 -0.000 15.210 0.008 -0.000
0.003 0.005 0.005 8.151 -0.000 0.008 15.217 -0.000
0.002 0.003 -0.000 -0.000 8.145 -0.000 -0.000 15.205
pseudopotential strength for first ion, spin component: 2
19.619 27.380 -0.012 -0.019 -0.001 -0.022 -0.036 -0.002
27.380 38.216 -0.016 -0.026 -0.002 -0.031 -0.050 -0.003
-0.012 -0.016 4.339 -0.005 -0.001 8.096 -0.010 -0.003
-0.019 -0.026 -0.005 4.333 -0.001 -0.010 8.084 -0.002
-0.001 -0.002 -0.001 -0.001 4.342 -0.003 -0.002 8.101
-0.022 -0.031 8.096 -0.010 -0.003 15.115 -0.018 -0.005
-0.036 -0.050 -0.010 8.084 -0.002 -0.018 15.093 -0.003
-0.002 -0.003 -0.003 -0.002 8.101 -0.005 -0.003 15.123
total augmentation occupancy for first ion, spin component: 1
10.252 -5.356 -1.643 -2.538 -0.066 0.596 0.912 0.017
-5.356 3.120 1.113 1.705 0.035 -0.357 -0.538 -0.005
-1.643 1.113 5.088 -1.092 -0.361 -1.625 0.445 0.157
-2.538 1.705 -1.092 3.384 -0.326 0.445 -0.942 0.123
-0.066 0.035 -0.361 -0.326 5.438 0.157 0.123 -1.761
0.596 -0.357 -1.625 0.445 0.157 0.550 -0.162 -0.061
0.912 -0.538 0.445 -0.942 0.123 -0.162 0.298 -0.045
0.017 -0.005 0.157 0.123 -1.761 -0.061 -0.045 0.596
total augmentation occupancy for first ion, spin component: 2
0.600 -0.400 -0.011 -0.033 -0.007 -0.013 -0.018 -0.000
-0.400 0.366 0.157 0.276 0.029 -0.008 -0.015 -0.002
-0.011 0.157 0.264 0.253 0.023 -0.055 -0.008 0.001
-0.033 0.276 0.253 0.535 0.037 -0.009 -0.060 0.000
-0.007 0.029 0.023 0.037 0.118 0.001 -0.000 -0.048
-0.013 -0.008 -0.055 -0.009 0.001 0.017 -0.004 -0.001
-0.018 -0.015 -0.008 -0.060 -0.000 -0.004 0.010 -0.001
-0.000 -0.002 0.001 0.000 -0.048 -0.001 -0.001 0.018
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1592.67787 1404.96951 248.10248 172.80737 -413.29864 -289.38701
Hartree 2096.49968 1948.71303 1110.08128 94.11904 -331.93631 -234.53429
E(xc) -214.37691 -214.26317 -215.09753 0.35296 -0.01513 0.09332
Local -4243.91789 -3909.71222 -1943.50139 -257.16705 741.38710 520.76135
n-local -86.63017 -90.40166 -95.78480 0.96374 -1.69266 -3.68923
augment 13.44846 14.24883 16.02650 -0.31505 0.32370 1.00804
Kinetic 838.25397 842.36519 875.96973 -10.68870 5.12902 5.54724
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1008441 -3.1363477 -3.2595870 0.0723057 -0.1029248 -0.2005821
in kB -0.4140085 -0.4187488 -0.4352030 0.0096539 -0.0137420 -0.0267807
external PRESSURE = -0.4226534 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.302E+02 -.574E+02 -.125E+03 0.301E+02 0.581E+02 0.126E+03 0.982E-01 -.678E+00 -.782E+00 -.419E-03 0.606E-04 -.157E-02
0.488E+02 0.115E+03 0.113E+02 -.487E+02 -.118E+03 -.992E+01 -.118E+00 0.284E+01 -.136E+01 -.639E-03 -.676E-03 0.238E-03
-.300E+02 -.785E+02 -.283E+02 0.305E+02 0.799E+02 0.286E+02 -.623E+00 -.156E+01 -.292E+00 0.179E-04 0.964E-03 0.700E-03
0.154E+03 0.114E+03 -.778E+02 -.160E+03 -.116E+03 0.797E+02 0.609E+01 0.235E+01 -.192E+01 -.121E-02 0.353E-03 -.105E-02
-.172E+03 -.108E+03 0.543E+02 0.177E+03 0.113E+03 -.563E+02 -.458E+01 -.472E+01 0.199E+01 -.182E-02 -.216E-03 -.660E-03
0.137E+03 -.156E+03 -.187E+02 -.142E+03 0.161E+03 0.204E+02 0.456E+01 -.493E+01 -.162E+01 0.717E-03 -.764E-03 -.102E-02
0.347E+02 0.246E+02 0.389E+02 -.381E+02 -.267E+02 -.431E+02 0.342E+01 0.207E+01 0.419E+01 -.238E-03 -.119E-03 -.246E-04
0.548E+01 -.521E+02 0.265E+02 -.611E+01 0.567E+02 -.294E+02 0.633E+00 -.459E+01 0.290E+01 -.101E-03 0.440E-04 0.122E-03
-.302E+02 -.927E+01 -.468E+02 0.334E+02 0.961E+01 0.514E+02 -.318E+01 -.332E+00 -.463E+01 -.918E-04 0.664E-04 0.134E-03
0.125E+02 0.752E+02 -.310E+02 -.121E+02 -.806E+02 0.329E+02 -.399E+00 0.534E+01 -.190E+01 -.234E-03 0.696E-04 -.132E-03
0.418E+02 -.169E+02 -.635E+02 -.437E+02 0.200E+02 0.677E+02 0.190E+01 -.314E+01 -.419E+01 -.215E-03 -.161E-03 -.331E-03
0.640E+02 0.209E+02 0.384E+02 -.677E+02 -.208E+02 -.427E+02 0.370E+01 -.126E+00 0.422E+01 -.585E-04 0.850E-04 -.135E-03
-.803E+02 0.146E+02 0.111E+02 0.855E+02 -.169E+02 -.115E+02 -.516E+01 0.229E+01 0.400E+00 -.232E-04 -.157E-03 -.148E-03
-.121E+02 -.388E+02 0.668E+02 0.107E+02 0.411E+02 -.718E+02 0.135E+01 -.228E+01 0.495E+01 -.280E-03 -.132E-03 -.933E-04
-.308E+02 -.607E+02 -.385E+02 0.310E+02 0.647E+02 0.424E+02 -.231E+00 -.403E+01 -.382E+01 -.272E-03 -.130E-05 -.758E-04
0.785E+02 0.894E+00 0.396E+01 -.836E+02 -.288E+01 -.427E+01 0.522E+01 0.198E+01 0.314E+00 -.669E-04 -.259E-03 -.260E-03
0.915E+01 -.456E+02 -.629E+02 -.824E+01 0.475E+02 0.681E+02 -.910E+00 -.182E+01 -.520E+01 0.113E-03 -.125E-03 -.155E-03
0.123E+02 -.695E+02 0.395E+02 -.119E+02 0.739E+02 -.430E+02 -.440E+00 -.440E+01 0.352E+01 0.659E-04 -.142E-03 -.239E-03
-.859E+02 0.189E+03 -.375E+02 0.113E+03 -.210E+03 0.302E+02 -.267E+02 0.209E+02 0.728E+01 -.303E-03 -.153E-02 -.195E-02
-.148E+03 0.133E+03 0.395E+02 0.153E+03 -.167E+03 -.453E+02 -.458E+01 0.339E+02 0.580E+01 -.332E-02 -.187E-03 0.148E-02
0.474E+02 -.442E+02 0.160E+03 -.417E+02 0.334E+02 -.190E+03 -.573E+01 0.108E+02 0.297E+02 0.622E-02 0.138E-02 -.125E-02
-----------------------------------------------------------------------------------------------
0.257E+02 -.499E+02 -.396E+02 -.711E-14 0.924E-13 0.000E+00 -.257E+02 0.499E+02 0.396E+02 -.216E-02 -.144E-02 -.642E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.39097 9.67686 10.77321 -0.037809 0.005300 0.058316
23.59769 9.89627 9.28297 0.044877 0.072609 0.048531
24.16491 11.01826 9.65486 -0.081594 -0.142436 -0.056317
4.61748 7.71990 11.47436 0.009992 -0.019197 -0.005505
8.74644 10.49319 9.66659 0.057597 0.041723 -0.004326
4.41140 11.53450 10.20452 -0.008057 -0.013783 0.008660
22.95610 9.52264 8.48793 0.016411 0.017881 0.007632
24.04215 11.94653 9.07724 0.006333 0.046120 -0.007962
24.78534 11.09061 10.55416 0.014071 0.005137 0.013250
4.69480 6.68753 11.84258 -0.004772 -0.015948 -0.008297
4.24828 8.35321 12.29784 -0.008739 0.033450 0.022888
3.89191 7.75022 10.64604 -0.021390 0.011605 -0.014838
9.74924 10.04745 9.58912 -0.026806 0.002195 -0.011903
8.47852 10.94184 8.69676 -0.019980 -0.001722 -0.007450
8.77899 11.28952 10.42994 -0.012716 -0.003653 -0.001096
3.38371 11.13947 10.14510 0.035341 -0.006007 0.000611
4.59855 11.88460 11.23369 -0.000729 -0.003266 -0.006843
4.49962 12.39053 9.51890 0.003972 -0.003327 -0.002255
5.91149 8.11838 11.02795 0.002036 -0.010126 -0.004133
7.83281 9.45476 10.01266 0.024999 -0.033548 -0.011871
5.34503 10.52980 9.80458 0.006965 0.016992 -0.017090
-----------------------------------------------------------------------------------
total drift: -0.011921 -0.007473 -0.019788
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.3203356123 eV
energy without entropy= -112.3261335176 energy(sigma->0) = -112.32226825
d Force = 0.8200852E-04[-0.262E-03, 0.426E-03] d Energy = 0.6535313E-04 0.167E-04
d Force =-0.3224462E+00[-0.318E+00,-0.327E+00] d Ewald =-0.3224448E+00-0.146E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 141( 1) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.6528209E-05 (-0.4181733E-02)
number of electron 53.9999970 magnetization 1.9999991
augmentation part 2.4507765 magnetization 0.0646528
free energy = -0.112320320050E+03 energy without entropy= -0.112326117955E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 141( 2) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.7609486E-04 (-0.9116367E-04)
number of electron 53.9999970 magnetization 1.9999991
augmentation part 2.4504718 magnetization 0.0646753
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8590
0.8590
free energy = -0.112320396145E+03 energy without entropy= -0.112326194050E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 141( 3) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.6099961E-05 (-0.2237662E-05)
number of electron 53.9999970 magnetization 1.9999991
augmentation part 2.4504718 magnetization 0.0646753
free energy = -0.112320402245E+03 energy without entropy= -0.112326200150E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.0316 2 -59.0272 3 -58.9109 4 -59.6632 5 -59.6206
6 -59.7653 7 -42.8243 8 -42.3592 9 -42.3371 10 -41.9194
11 -41.9940 12 -41.8985 13 -41.8667 14 -41.8374 15 -41.9365
16 -41.9961 17 -42.0657 18 -41.9940 19 -80.4889 20 -80.4923
21 -80.5949
E-fermi : -4.3753 XC(G=0): -0.2817 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.6328 1.00000
2 -25.0468 1.00000
3 -24.9901 1.00000
4 -18.9708 1.00000
5 -17.3425 1.00000
6 -16.8294 1.00000
7 -16.5671 1.00000
8 -14.1452 1.00000
9 -13.2396 1.00000
10 -12.0164 1.00000
11 -11.7412 1.00000
12 -11.2765 1.00000
13 -11.1346 1.00000
14 -10.9126 1.00000
15 -10.8394 1.00000
16 -10.6952 1.00000
17 -10.6503 1.00000
18 -10.4788 1.00000
19 -10.3763 1.00000
20 -8.3840 1.00000
21 -7.6799 1.00000
22 -7.4203 1.00000
23 -7.2393 1.00000
24 -7.0362 1.00000
25 -6.9265 1.00000
26 -6.4530 1.00000
27 -5.4479 1.00000
28 -4.5437 1.00000
29 -1.1121 -0.00000
30 -0.5718 -0.00000
31 -0.3534 -0.00000
32 -0.3126 -0.00000
33 -0.0913 -0.00000
34 0.0181 -0.00000
35 0.0767 -0.00000
36 0.1627 -0.00000
37 0.2057 -0.00000
38 0.2270 -0.00000
39 0.2888 -0.00000
40 0.3230 -0.00000
41 0.3532 -0.00000
42 0.3853 -0.00000
43 0.4070 -0.00000
44 0.4790 -0.00000
45 0.5102 -0.00000
46 0.5135 -0.00000
47 0.5551 -0.00000
48 0.5777 -0.00000
49 0.5999 -0.00000
50 0.6305 -0.00000
51 0.6622 -0.00000
52 0.6840 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5195 1.00000
2 -24.9318 1.00000
3 -24.8836 1.00000
4 -18.5730 1.00000
5 -17.3063 1.00000
6 -16.7994 1.00000
7 -16.5398 1.00000
8 -13.6666 1.00000
9 -13.1204 1.00000
10 -11.9450 1.00000
11 -11.6696 1.00000
12 -11.0332 1.00000
13 -10.9604 1.00000
14 -10.8846 1.00000
15 -10.8017 1.00000
16 -10.6752 1.00000
17 -10.6251 1.00000
18 -10.3501 1.00000
19 -10.1627 1.00000
20 -8.0820 1.00000
21 -7.6050 1.00000
22 -7.2781 1.00000
23 -7.1498 1.00000
24 -6.8343 1.00000
25 -6.8190 1.00000
26 -6.3936 1.00000
27 -2.9309 -0.00000
28 -2.8525 -0.00000
29 -0.8279 -0.00000
30 -0.4875 -0.00000
31 -0.2378 -0.00000
32 -0.1978 -0.00000
33 -0.0487 -0.00000
34 0.1168 -0.00000
35 0.1706 -0.00000
36 0.1862 -0.00000
37 0.2818 -0.00000
38 0.2955 -0.00000
39 0.3428 -0.00000
40 0.3757 -0.00000
41 0.4266 -0.00000
42 0.4493 -0.00000
43 0.4877 -0.00000
44 0.5269 -0.00000
45 0.5460 -0.00000
46 0.5644 -0.00000
47 0.6045 -0.00000
48 0.6229 -0.00000
49 0.6479 -0.00000
50 0.6704 -0.00000
51 0.6968 -0.00000
52 0.7209 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.689 27.477 0.001 0.002 0.001 0.001 0.003 0.002
27.477 38.350 0.001 0.003 0.001 0.001 0.005 0.003
0.001 0.001 4.367 0.003 -0.000 8.147 0.005 -0.000
0.002 0.003 0.003 4.369 -0.000 0.005 8.151 -0.000
0.001 0.001 -0.000 -0.000 4.366 -0.000 -0.000 8.145
0.001 0.001 8.147 0.005 -0.000 15.210 0.009 -0.000
0.003 0.005 0.005 8.151 -0.000 0.009 15.217 -0.000
0.002 0.003 -0.000 -0.000 8.145 -0.000 -0.000 15.205
pseudopotential strength for first ion, spin component: 2
19.619 27.380 -0.012 -0.019 -0.001 -0.022 -0.036 -0.002
27.380 38.216 -0.016 -0.026 -0.002 -0.031 -0.049 -0.003
-0.012 -0.016 4.339 -0.005 -0.001 8.096 -0.010 -0.003
-0.019 -0.026 -0.005 4.333 -0.001 -0.010 8.084 -0.002
-0.001 -0.002 -0.001 -0.001 4.342 -0.003 -0.002 8.100
-0.022 -0.031 8.096 -0.010 -0.003 15.115 -0.018 -0.005
-0.036 -0.049 -0.010 8.084 -0.002 -0.018 15.093 -0.003
-0.002 -0.003 -0.003 -0.002 8.100 -0.005 -0.003 15.123
total augmentation occupancy for first ion, spin component: 1
10.243 -5.350 -1.647 -2.533 -0.075 0.598 0.910 0.020
-5.350 3.117 1.116 1.702 0.040 -0.358 -0.537 -0.007
-1.647 1.116 5.085 -1.090 -0.360 -1.625 0.444 0.157
-2.533 1.702 -1.090 3.381 -0.323 0.444 -0.941 0.122
-0.075 0.040 -0.360 -0.323 5.433 0.157 0.122 -1.759
0.598 -0.358 -1.625 0.444 0.157 0.549 -0.162 -0.061
0.910 -0.537 0.444 -0.941 0.122 -0.162 0.298 -0.044
0.020 -0.007 0.157 0.122 -1.759 -0.061 -0.044 0.595
total augmentation occupancy for first ion, spin component: 2
0.600 -0.400 -0.011 -0.033 -0.007 -0.013 -0.018 -0.000
-0.400 0.366 0.157 0.276 0.029 -0.008 -0.015 -0.002
-0.011 0.157 0.265 0.253 0.023 -0.055 -0.008 0.001
-0.033 0.276 0.253 0.535 0.037 -0.010 -0.060 0.000
-0.007 0.029 0.023 0.037 0.118 0.001 -0.000 -0.048
-0.013 -0.008 -0.055 -0.010 0.001 0.017 -0.004 -0.001
-0.018 -0.015 -0.008 -0.060 -0.000 -0.004 0.010 -0.001
-0.000 -0.002 0.001 0.000 -0.048 -0.001 -0.001 0.018
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1592.58020 1404.98294 248.06497 172.82463 -412.92154 -289.21798
Hartree 2096.48365 1948.64338 1110.07275 94.06994 -331.78865 -234.47549
E(xc) -214.38041 -214.26693 -215.10124 0.35268 -0.01448 0.09309
Local -4243.81128 -3909.62750 -1943.45867 -257.11963 740.91093 520.55206
n-local -86.65069 -90.40756 -95.79987 0.96720 -1.68750 -3.68114
augment 13.44676 14.24576 16.02469 -0.31606 0.32057 1.00634
Kinetic 838.29262 842.38526 876.00860 -10.68227 5.08656 5.54100
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0950071 -3.1005021 -3.2446370 0.0964981 -0.0941213 -0.1821294
in kB -0.4132292 -0.4139629 -0.4332070 0.0128839 -0.0125666 -0.0243170
external PRESSURE = -0.4201330 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.305E+02 -.576E+02 -.125E+03 0.303E+02 0.583E+02 0.126E+03 0.125E+00 -.667E+00 -.800E+00 0.287E-02 0.292E-02 -.424E-03
0.489E+02 0.115E+03 0.112E+02 -.488E+02 -.118E+03 -.983E+01 -.112E+00 0.284E+01 -.137E+01 0.173E-02 -.559E-02 -.202E-02
-.300E+02 -.786E+02 -.283E+02 0.306E+02 0.800E+02 0.286E+02 -.613E+00 -.154E+01 -.278E+00 0.406E-02 0.294E-02 -.122E-03
0.154E+03 0.114E+03 -.779E+02 -.160E+03 -.117E+03 0.798E+02 0.609E+01 0.236E+01 -.192E+01 -.276E-02 0.184E-02 0.323E-03
-.172E+03 -.108E+03 0.542E+02 0.177E+03 0.113E+03 -.562E+02 -.459E+01 -.472E+01 0.199E+01 -.911E-02 0.250E-02 -.144E-02
0.137E+03 -.156E+03 -.188E+02 -.142E+03 0.161E+03 0.204E+02 0.456E+01 -.493E+01 -.162E+01 0.908E-02 -.165E-02 -.106E-02
0.347E+02 0.246E+02 0.390E+02 -.381E+02 -.267E+02 -.432E+02 0.341E+01 0.207E+01 0.420E+01 0.415E-04 -.436E-03 -.207E-03
0.544E+01 -.521E+02 0.265E+02 -.607E+01 0.567E+02 -.294E+02 0.628E+00 -.459E+01 0.289E+01 0.331E-03 0.376E-05 0.585E-04
-.302E+02 -.928E+01 -.467E+02 0.334E+02 0.962E+01 0.514E+02 -.318E+01 -.333E+00 -.462E+01 0.362E-03 0.216E-03 0.410E-03
0.124E+02 0.752E+02 -.310E+02 -.120E+02 -.806E+02 0.329E+02 -.408E+00 0.535E+01 -.191E+01 -.161E-02 -.294E-03 0.969E-04
0.418E+02 -.169E+02 -.635E+02 -.437E+02 0.200E+02 0.677E+02 0.191E+01 -.314E+01 -.418E+01 0.891E-04 -.327E-03 -.470E-04
0.640E+02 0.210E+02 0.384E+02 -.677E+02 -.208E+02 -.426E+02 0.370E+01 -.122E+00 0.422E+01 0.422E-05 0.381E-03 0.350E-03
-.804E+02 0.146E+02 0.110E+02 0.855E+02 -.169E+02 -.114E+02 -.517E+01 0.230E+01 0.398E+00 0.560E-03 -.211E-03 -.770E-03
-.121E+02 -.388E+02 0.668E+02 0.107E+02 0.411E+02 -.718E+02 0.135E+01 -.228E+01 0.495E+01 -.233E-02 0.822E-03 -.310E-03
-.307E+02 -.607E+02 -.386E+02 0.309E+02 0.647E+02 0.424E+02 -.224E+00 -.403E+01 -.383E+01 -.125E-02 0.153E-02 0.236E-03
0.785E+02 0.852E+00 0.395E+01 -.837E+02 -.284E+01 -.426E+01 0.523E+01 0.198E+01 0.314E+00 -.366E-03 -.183E-02 -.561E-03
0.912E+01 -.456E+02 -.630E+02 -.821E+01 0.475E+02 0.682E+02 -.913E+00 -.182E+01 -.520E+01 0.200E-02 0.116E-03 0.124E-02
0.123E+02 -.695E+02 0.395E+02 -.118E+02 0.739E+02 -.430E+02 -.447E+00 -.440E+01 0.352E+01 0.132E-02 0.970E-03 -.109E-02
-.859E+02 0.189E+03 -.375E+02 0.113E+03 -.210E+03 0.302E+02 -.268E+02 0.208E+02 0.729E+01 0.613E-02 -.146E-01 0.502E-02
-.148E+03 0.133E+03 0.397E+02 0.153E+03 -.167E+03 -.455E+02 -.456E+01 0.339E+02 0.582E+01 -.983E-02 0.301E-02 0.216E-01
0.475E+02 -.440E+02 0.160E+03 -.419E+02 0.331E+02 -.190E+03 -.567E+01 0.109E+02 0.297E+02 0.541E-01 0.201E-01 -.160E-02
-----------------------------------------------------------------------------------------------
0.256E+02 -.500E+02 -.396E+02 0.213E-13 0.568E-13 0.114E-12 -.256E+02 0.499E+02 0.396E+02 0.554E-01 0.124E-01 0.197E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.39070 9.67748 10.77311 -0.025962 0.003221 0.044972
23.59717 9.89626 9.28348 0.038016 0.055055 0.038946
24.16432 11.01790 9.65461 -0.060493 -0.106487 -0.042458
4.61780 7.71987 11.47435 0.007141 -0.012934 -0.004094
8.74738 10.49324 9.66664 0.037366 0.029367 -0.003281
4.41056 11.53472 10.20476 0.002106 -0.016009 0.002242
22.95669 9.52294 8.48774 0.008810 0.012681 0.004109
24.04236 11.94688 9.07725 0.004428 0.034523 -0.005331
24.78555 11.09050 10.55363 0.008765 0.003975 0.010534
4.69662 6.68780 11.84252 -0.009462 -0.020328 -0.003575
4.24808 8.35353 12.29752 -0.007623 0.028327 0.021998
3.89190 7.74935 10.64628 -0.020611 0.011271 -0.016317
9.74948 10.04697 9.58978 -0.014167 -0.000899 -0.011631
8.47982 10.94149 8.69678 -0.019094 0.003336 -0.012285
8.77882 11.28890 10.43017 -0.008431 0.005250 0.003668
3.38298 11.14058 10.14545 0.023503 -0.009381 -0.000464
4.59807 11.88456 11.23363 0.000788 -0.000018 0.000592
4.49986 12.39027 9.51895 0.001483 0.002103 -0.003697
5.91130 8.11908 11.02778 0.008529 -0.008859 -0.005766
7.83290 9.45477 10.01190 0.011964 -0.030049 -0.004380
5.34309 10.52898 9.80465 0.012943 0.015856 -0.013782
-----------------------------------------------------------------------------------
total drift: -0.007558 -0.006295 -0.021005
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.3204022447 eV
energy without entropy= -112.3262001500 energy(sigma->0) = -112.32233488
d Force = 0.4881445E-04[-0.230E-05, 0.999E-04] d Energy = 0.6663239E-04-0.178E-04
d Force = 0.1217472E+00[ 0.122E+00, 0.121E+00] d Ewald = 0.1217471E+00 0.972E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 142( 1) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.1303684E-03 (-0.1238034E-02)
number of electron 53.9999969 magnetization 1.9999991
augmentation part 2.4503810 magnetization 0.0646815
free energy = -0.112320526513E+03 energy without entropy= -0.112326324418E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 142( 2) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.2667692E-04 (-0.3073246E-04)
number of electron 53.9999969 magnetization 1.9999991
augmentation part 2.4505237 magnetization 0.0646751
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7478
0.7478
free energy = -0.112320553190E+03 energy without entropy= -0.112326351095E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 142( 3) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1199468E-05 (-0.7297870E-06)
number of electron 53.9999969 magnetization 1.9999991
augmentation part 2.4505237 magnetization 0.0646751
free energy = -0.112320554390E+03 energy without entropy= -0.112326352295E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.0321 2 -59.0260 3 -58.9104 4 -59.6640 5 -59.6196
6 -59.7632 7 -42.8199 8 -42.3570 9 -42.3355 10 -41.9184
11 -41.9934 12 -41.8985 13 -41.8629 14 -41.8370 15 -41.9351
16 -41.9921 17 -42.0629 18 -41.9913 19 -80.4906 20 -80.4926
21 -80.5958
E-fermi : -4.3757 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 -25.6331 1.00000
2 -25.0473 1.00000
3 -24.9898 1.00000
4 -18.9736 1.00000
5 -17.3414 1.00000
6 -16.8279 1.00000
7 -16.5663 1.00000
8 -14.1415 1.00000
9 -13.2393 1.00000
10 -12.0163 1.00000
11 -11.7405 1.00000
12 -11.2766 1.00000
13 -11.1339 1.00000
14 -10.9115 1.00000
15 -10.8384 1.00000
16 -10.6946 1.00000
17 -10.6489 1.00000
18 -10.4789 1.00000
19 -10.3756 1.00000
20 -8.3836 1.00000
21 -7.6802 1.00000
22 -7.4202 1.00000
23 -7.2398 1.00000
24 -7.0385 1.00000
25 -6.9265 1.00000
26 -6.4538 1.00000
27 -5.4452 1.00000
28 -4.5440 1.00000
29 -1.1082 -0.00000
30 -0.5715 -0.00000
31 -0.3539 -0.00000
32 -0.3102 -0.00000
33 -0.0918 -0.00000
34 0.0167 -0.00000
35 0.0772 -0.00000
36 0.1632 -0.00000
37 0.2010 -0.00000
38 0.2287 -0.00000
39 0.2889 -0.00000
40 0.3201 -0.00000
41 0.3526 -0.00000
42 0.3863 -0.00000
43 0.4110 -0.00000
44 0.4757 -0.00000
45 0.5092 -0.00000
46 0.5110 -0.00000
47 0.5569 -0.00000
48 0.5723 -0.00000
49 0.6007 -0.00000
50 0.6246 -0.00000
51 0.6618 -0.00000
52 0.6786 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5198 1.00000
2 -24.9322 1.00000
3 -24.8833 1.00000
4 -18.5758 1.00000
5 -17.3053 1.00000
6 -16.7979 1.00000
7 -16.5390 1.00000
8 -13.6631 1.00000
9 -13.1200 1.00000
10 -11.9450 1.00000
11 -11.6689 1.00000
12 -11.0324 1.00000
13 -10.9605 1.00000
14 -10.8833 1.00000
15 -10.8006 1.00000
16 -10.6746 1.00000
17 -10.6237 1.00000
18 -10.3494 1.00000
19 -10.1619 1.00000
20 -8.0818 1.00000
21 -7.6053 1.00000
22 -7.2781 1.00000
23 -7.1504 1.00000
24 -6.8367 1.00000
25 -6.8190 1.00000
26 -6.3944 1.00000
27 -2.9295 -0.00000
28 -2.8529 -0.00000
29 -0.8242 -0.00000
30 -0.4894 -0.00000
31 -0.2427 -0.00000
32 -0.2008 -0.00000
33 -0.0495 -0.00000
34 0.1162 -0.00000
35 0.1750 -0.00000
36 0.1832 -0.00000
37 0.2820 -0.00000
38 0.2923 -0.00000
39 0.3393 -0.00000
40 0.3774 -0.00000
41 0.4212 -0.00000
42 0.4425 -0.00000
43 0.4841 -0.00000
44 0.5255 -0.00000
45 0.5426 -0.00000
46 0.5633 -0.00000
47 0.5956 -0.00000
48 0.6208 -0.00000
49 0.6417 -0.00000
50 0.6707 -0.00000
51 0.6940 -0.00000
52 0.7127 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.689 27.477 0.001 0.002 0.001 0.001 0.003 0.002
27.477 38.350 0.001 0.003 0.002 0.001 0.005 0.003
0.001 0.001 4.367 0.003 -0.000 8.147 0.005 -0.000
0.002 0.003 0.003 4.369 -0.000 0.005 8.151 -0.000
0.001 0.002 -0.000 -0.000 4.366 -0.000 -0.000 8.145
0.001 0.001 8.147 0.005 -0.000 15.210 0.008 -0.000
0.003 0.005 0.005 8.151 -0.000 0.008 15.217 -0.000
0.002 0.003 -0.000 -0.000 8.145 -0.000 -0.000 15.205
pseudopotential strength for first ion, spin component: 2
19.619 27.380 -0.012 -0.019 -0.001 -0.022 -0.036 -0.002
27.380 38.216 -0.016 -0.026 -0.002 -0.031 -0.049 -0.003
-0.012 -0.016 4.339 -0.005 -0.001 8.096 -0.010 -0.003
-0.019 -0.026 -0.005 4.333 -0.001 -0.010 8.084 -0.002
-0.001 -0.002 -0.001 -0.001 4.342 -0.003 -0.002 8.100
-0.022 -0.031 8.096 -0.010 -0.003 15.115 -0.018 -0.005
-0.036 -0.049 -0.010 8.084 -0.002 -0.018 15.093 -0.003
-0.002 -0.003 -0.003 -0.002 8.100 -0.005 -0.003 15.123
total augmentation occupancy for first ion, spin component: 1
10.242 -5.350 -1.647 -2.534 -0.073 0.598 0.910 0.019
-5.350 3.117 1.115 1.703 0.039 -0.357 -0.537 -0.006
-1.647 1.115 5.086 -1.091 -0.359 -1.625 0.445 0.156
-2.534 1.703 -1.091 3.381 -0.323 0.445 -0.941 0.122
-0.073 0.039 -0.359 -0.323 5.431 0.156 0.122 -1.758
0.598 -0.357 -1.625 0.445 0.156 0.550 -0.162 -0.061
0.910 -0.537 0.445 -0.941 0.122 -0.162 0.298 -0.044
0.019 -0.006 0.156 0.122 -1.758 -0.061 -0.044 0.595
total augmentation occupancy for first ion, spin component: 2
0.599 -0.400 -0.011 -0.033 -0.007 -0.013 -0.018 -0.000
-0.400 0.366 0.157 0.276 0.029 -0.008 -0.015 -0.002
-0.011 0.157 0.264 0.253 0.023 -0.055 -0.008 0.001
-0.033 0.276 0.253 0.535 0.037 -0.009 -0.060 0.000
-0.007 0.029 0.023 0.037 0.118 0.001 -0.000 -0.048
-0.013 -0.008 -0.055 -0.009 0.001 0.017 -0.004 -0.001
-0.018 -0.015 -0.008 -0.060 -0.000 -0.004 0.010 -0.001
-0.000 -0.002 0.001 0.000 -0.048 -0.001 -0.001 0.018
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1592.50103 1405.09739 248.04179 172.83630 -412.99718 -289.28307
Hartree 2096.45010 1948.68350 1110.08918 94.07828 -331.85040 -234.50387
E(xc) -214.37845 -214.26466 -215.09920 0.35288 -0.01467 0.09317
Local -4243.70303 -3909.75627 -1943.46823 -257.12575 741.05276 520.63910
n-local -86.64304 -90.39575 -95.78389 0.96660 -1.69158 -3.68093
augment 13.44750 14.24611 16.02509 -0.31564 0.32157 1.00709
Kinetic 838.28367 842.36608 875.98027 -10.68272 5.10156 5.54105
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0980708 -3.0794512 -3.2708245 0.1099430 -0.0779420 -0.1874547
in kB -0.4136382 -0.4111522 -0.4367034 0.0146790 -0.0104064 -0.0250280
external PRESSURE = -0.4204980 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.304E+02 -.575E+02 -.125E+03 0.302E+02 0.582E+02 0.126E+03 0.118E+00 -.672E+00 -.793E+00 -.212E-02 -.152E-02 0.133E-02
0.489E+02 0.115E+03 0.113E+02 -.488E+02 -.118E+03 -.993E+01 -.123E+00 0.283E+01 -.137E+01 -.550E-02 -.408E-02 -.232E-02
-.301E+02 -.787E+02 -.284E+02 0.306E+02 0.801E+02 0.286E+02 -.604E+00 -.153E+01 -.273E+00 0.944E-03 0.550E-02 0.218E-02
0.154E+03 0.114E+03 -.779E+02 -.160E+03 -.116E+03 0.798E+02 0.609E+01 0.236E+01 -.192E+01 0.569E-03 -.296E-03 0.325E-03
-.172E+03 -.108E+03 0.542E+02 0.177E+03 0.113E+03 -.562E+02 -.459E+01 -.472E+01 0.199E+01 0.410E-02 -.139E-02 0.982E-03
0.137E+03 -.156E+03 -.188E+02 -.142E+03 0.161E+03 0.204E+02 0.456E+01 -.492E+01 -.162E+01 -.550E-02 0.124E-02 0.940E-03
0.347E+02 0.246E+02 0.389E+02 -.381E+02 -.267E+02 -.431E+02 0.341E+01 0.207E+01 0.420E+01 -.118E-03 0.712E-04 0.183E-03
0.545E+01 -.521E+02 0.265E+02 -.607E+01 0.567E+02 -.293E+02 0.628E+00 -.459E+01 0.289E+01 -.339E-04 0.212E-03 0.196E-03
-.302E+02 -.930E+01 -.467E+02 0.334E+02 0.963E+01 0.513E+02 -.318E+01 -.335E+00 -.462E+01 -.597E-04 0.324E-03 -.533E-04
0.124E+02 0.752E+02 -.310E+02 -.120E+02 -.806E+02 0.329E+02 -.404E+00 0.534E+01 -.190E+01 0.693E-03 0.612E-03 -.163E-03
0.418E+02 -.168E+02 -.635E+02 -.437E+02 0.200E+02 0.677E+02 0.190E+01 -.314E+01 -.418E+01 0.184E-03 -.107E-03 -.458E-03
0.640E+02 0.209E+02 0.384E+02 -.677E+02 -.208E+02 -.426E+02 0.370E+01 -.124E+00 0.422E+01 0.295E-03 -.117E-03 0.176E-03
-.804E+02 0.146E+02 0.110E+02 0.855E+02 -.169E+02 -.115E+02 -.517E+01 0.230E+01 0.399E+00 -.284E-03 0.159E-03 0.403E-03
-.121E+02 -.388E+02 0.668E+02 0.107E+02 0.411E+02 -.718E+02 0.135E+01 -.228E+01 0.495E+01 0.122E-02 -.480E-03 0.327E-03
-.307E+02 -.607E+02 -.386E+02 0.310E+02 0.647E+02 0.424E+02 -.226E+00 -.403E+01 -.383E+01 0.602E-03 -.849E-03 -.129E-03
0.785E+02 0.873E+00 0.395E+01 -.837E+02 -.286E+01 -.427E+01 0.523E+01 0.198E+01 0.314E+00 0.216E-03 0.919E-03 0.303E-03
0.914E+01 -.456E+02 -.629E+02 -.823E+01 0.475E+02 0.681E+02 -.911E+00 -.182E+01 -.520E+01 -.114E-02 -.164E-03 -.799E-03
0.123E+02 -.695E+02 0.395E+02 -.119E+02 0.739E+02 -.430E+02 -.443E+00 -.440E+01 0.352E+01 -.870E-03 -.674E-03 0.788E-03
-.859E+02 0.189E+03 -.375E+02 0.113E+03 -.210E+03 0.302E+02 -.268E+02 0.208E+02 0.729E+01 -.678E-02 0.854E-02 -.491E-03
-.148E+03 0.133E+03 0.396E+02 0.153E+03 -.167E+03 -.454E+02 -.457E+01 0.339E+02 0.582E+01 0.344E-02 0.455E-02 -.972E-02
0.475E+02 -.441E+02 0.160E+03 -.417E+02 0.333E+02 -.190E+03 -.570E+01 0.108E+02 0.297E+02 -.340E-01 -.143E-01 0.381E-02
-----------------------------------------------------------------------------------------------
0.257E+02 -.499E+02 -.396E+02 -.711E-14 0.284E-13 -.284E-13 -.257E+02 0.499E+02 0.396E+02 -.441E-01 -.181E-02 -.219E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.39072 9.67719 10.77336 -0.024927 0.003981 0.043921
23.59760 9.89652 9.28340 0.012893 0.016900 0.021163
24.16434 11.01760 9.65454 -0.040921 -0.067950 -0.028836
4.61767 7.71982 11.47434 0.003515 -0.011621 -0.003016
8.74708 10.49335 9.66660 0.036719 0.031428 -0.005608
4.41099 11.53454 10.20465 -0.000397 -0.010715 0.003650
22.95644 9.52285 8.48785 0.017833 0.017254 0.012665
24.04227 11.94686 9.07722 0.005698 0.029923 -0.001870
24.78548 11.09057 10.55394 0.004908 0.002730 0.002729
4.69567 6.68757 11.84253 -0.006959 -0.017913 -0.005819
4.24815 8.35350 12.29778 -0.006189 0.026862 0.018010
3.89181 7.74984 10.64609 -0.018429 0.011073 -0.012827
9.74930 10.04721 9.58940 -0.014875 -0.000731 -0.012044
8.47908 10.94168 8.69671 -0.018569 0.000910 -0.008735
8.77886 11.28923 10.43007 -0.009936 0.002538 0.002771
3.38345 11.13998 10.14527 0.025584 -0.009238 -0.000073
4.59831 11.88458 11.23366 0.000530 -0.001853 -0.002209
4.49975 12.39041 9.51891 0.002719 -0.001450 -0.002363
5.91143 8.11869 11.02784 0.003161 -0.009949 -0.003762
7.83291 9.45463 10.01226 0.015516 -0.025073 -0.005350
5.34411 10.52946 9.80455 0.012127 0.012894 -0.012398
-----------------------------------------------------------------------------------
total drift: -0.010080 -0.006720 -0.021384
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.3205543895 eV
energy without entropy= -112.3263522949 energy(sigma->0) = -112.32248702
d Force = 0.1412851E-03[ 0.117E-03, 0.165E-03] d Energy = 0.1521449E-03-0.109E-04
d Force =-0.1209781E-01[-0.119E-01,-0.123E-01] d Ewald =-0.1209778E-01-0.305E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000152 1 .order -0.000141 -0.000165 -0.000117
(g-gl).g = 0.180E-02 g.g = 0.174E-02 gl.gl = 0.101E-02
g(Force) = 0.174E-02 g(Stress)= 0.000E+00 ortho = 0.684E-05
gamma = 1.78191
trial = 0.09403
opt step = 0.32581 (harmonic = 0.32581) maximal distance =0.00354524
next E = -112.320688 (d E = -0.00029)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 143( 1) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.2302631E-04 (-0.7267444E-02)
number of electron 53.9999966 magnetization 1.9999991
augmentation part 2.4499301 magnetization 0.0646944
free energy = -0.112320576216E+03 energy without entropy= -0.112326374122E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 143( 2) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.9145866E-04 (-0.1582529E-03)
number of electron 53.9999967 magnetization 1.9999991
augmentation part 2.4503240 magnetization 0.0646657
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8673
0.8673
free energy = -0.112320667675E+03 energy without entropy= -0.112326465580E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 143( 3) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) : 0.1491069E-04 (-0.4293531E-05)
number of electron 53.9999967 magnetization 1.9999990
augmentation part 2.4502896 magnetization 0.0646588
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3148
0.9050 1.7245
free energy = -0.112320652764E+03 energy without entropy= -0.112326450670E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 143( 4) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.1583608E-05 (-0.2662060E-05)
number of electron 53.9999967 magnetization 1.9999990
augmentation part 2.4502896 magnetization 0.0646588
free energy = -0.112320654348E+03 energy without entropy= -0.112326452253E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.0319 2 -59.0225 3 -58.9081 4 -59.6676 5 -59.6219
6 -59.7661 7 -42.8128 8 -42.3525 9 -42.3305 10 -41.9181
11 -41.9916 12 -41.8977 13 -41.8621 14 -41.8332 15 -41.9326
16 -41.9906 17 -42.0592 18 -41.9879 19 -80.4909 20 -80.4918
21 -80.5961
E-fermi : -4.3752 XC(G=0): -0.2779 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.6334 1.00000
2 -25.0483 1.00000
3 -24.9885 1.00000
4 -18.9798 1.00000
5 -17.3401 1.00000
6 -16.8267 1.00000
7 -16.5654 1.00000
8 -14.1335 1.00000
9 -13.2391 1.00000
10 -12.0168 1.00000
11 -11.7387 1.00000
12 -11.2768 1.00000
13 -11.1334 1.00000
14 -10.9104 1.00000
15 -10.8372 1.00000
16 -10.6945 1.00000
17 -10.6466 1.00000
18 -10.4792 1.00000
19 -10.3744 1.00000
20 -8.3831 1.00000
21 -7.6810 1.00000
22 -7.4204 1.00000
23 -7.2406 1.00000
24 -7.0438 1.00000
25 -6.9264 1.00000
26 -6.4552 1.00000
27 -5.4381 1.00000
28 -4.5436 1.00000
29 -1.0986 -0.00000
30 -0.5671 -0.00000
31 -0.3565 -0.00000
32 -0.3045 -0.00000
33 -0.0858 -0.00000
34 0.0212 -0.00000
35 0.0817 -0.00000
36 0.1691 -0.00000
37 0.2029 -0.00000
38 0.2311 -0.00000
39 0.2999 -0.00000
40 0.3299 -0.00000
41 0.3540 -0.00000
42 0.3941 -0.00000
43 0.4137 -0.00000
44 0.4770 -0.00000
45 0.5081 -0.00000
46 0.5139 -0.00000
47 0.5680 -0.00000
48 0.5827 -0.00000
49 0.6103 -0.00000
50 0.6282 -0.00000
51 0.6669 -0.00000
52 0.6838 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5200 1.00000
2 -24.9332 1.00000
3 -24.8821 1.00000
4 -18.5817 1.00000
5 -17.3039 1.00000
6 -16.7967 1.00000
7 -16.5382 1.00000
8 -13.6556 1.00000
9 -13.1198 1.00000
10 -11.9455 1.00000
11 -11.6671 1.00000
12 -11.0320 1.00000
13 -10.9607 1.00000
14 -10.8820 1.00000
15 -10.7992 1.00000
16 -10.6745 1.00000
17 -10.6215 1.00000
18 -10.3482 1.00000
19 -10.1600 1.00000
20 -8.0815 1.00000
21 -7.6060 1.00000
22 -7.2785 1.00000
23 -7.1509 1.00000
24 -6.8423 1.00000
25 -6.8192 1.00000
26 -6.3957 1.00000
27 -2.9272 -0.00000
28 -2.8521 -0.00000
29 -0.8153 -0.00000
30 -0.4898 -0.00000
31 -0.2350 -0.00000
32 -0.2010 -0.00000
33 -0.0471 -0.00000
34 0.1171 -0.00000
35 0.1777 -0.00000
36 0.1896 -0.00000
37 0.2836 -0.00000
38 0.3004 -0.00000
39 0.3361 -0.00000
40 0.3797 -0.00000
41 0.4252 -0.00000
42 0.4453 -0.00000
43 0.4893 -0.00000
44 0.5294 -0.00000
45 0.5472 -0.00000
46 0.5655 -0.00000
47 0.6024 -0.00000
48 0.6276 -0.00000
49 0.6439 -0.00000
50 0.6752 -0.00000
51 0.7025 -0.00000
52 0.7121 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.689 27.477 0.001 0.002 0.001 0.001 0.004 0.002
27.477 38.350 0.001 0.003 0.001 0.001 0.005 0.003
0.001 0.001 4.367 0.003 -0.000 8.147 0.005 -0.000
0.002 0.003 0.003 4.369 -0.000 0.005 8.151 -0.000
0.001 0.001 -0.000 -0.000 4.366 -0.000 -0.000 8.145
0.001 0.001 8.147 0.005 -0.000 15.210 0.008 -0.000
0.004 0.005 0.005 8.151 -0.000 0.008 15.217 -0.000
0.002 0.003 -0.000 -0.000 8.145 -0.000 -0.000 15.205
pseudopotential strength for first ion, spin component: 2
19.619 27.380 -0.012 -0.019 -0.001 -0.022 -0.036 -0.002
27.380 38.217 -0.016 -0.026 -0.002 -0.031 -0.049 -0.003
-0.012 -0.016 4.339 -0.005 -0.001 8.096 -0.010 -0.003
-0.019 -0.026 -0.005 4.333 -0.001 -0.010 8.084 -0.002
-0.001 -0.002 -0.001 -0.001 4.342 -0.003 -0.002 8.101
-0.022 -0.031 8.096 -0.010 -0.003 15.115 -0.018 -0.005
-0.036 -0.049 -0.010 8.084 -0.002 -0.018 15.093 -0.003
-0.002 -0.003 -0.003 -0.002 8.101 -0.005 -0.003 15.123
total augmentation occupancy for first ion, spin component: 1
10.245 -5.352 -1.643 -2.537 -0.067 0.596 0.911 0.017
-5.352 3.118 1.113 1.705 0.036 -0.356 -0.538 -0.005
-1.643 1.113 5.090 -1.093 -0.360 -1.626 0.445 0.157
-2.537 1.705 -1.093 3.383 -0.325 0.445 -0.942 0.123
-0.067 0.036 -0.360 -0.325 5.428 0.156 0.122 -1.757
0.596 -0.356 -1.626 0.445 0.156 0.550 -0.162 -0.061
0.911 -0.538 0.445 -0.942 0.122 -0.162 0.298 -0.045
0.017 -0.005 0.157 0.123 -1.757 -0.061 -0.045 0.594
total augmentation occupancy for first ion, spin component: 2
0.599 -0.400 -0.011 -0.033 -0.007 -0.013 -0.018 -0.000
-0.400 0.366 0.157 0.276 0.029 -0.008 -0.015 -0.002
-0.011 0.157 0.264 0.253 0.023 -0.055 -0.008 0.001
-0.033 0.276 0.253 0.536 0.036 -0.009 -0.060 0.000
-0.007 0.029 0.023 0.036 0.118 0.001 -0.000 -0.048
-0.013 -0.008 -0.055 -0.009 0.001 0.017 -0.004 -0.001
-0.018 -0.015 -0.008 -0.060 -0.000 -0.004 0.010 -0.001
-0.000 -0.002 0.001 0.000 -0.048 -0.001 -0.001 0.018
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1592.30563 1405.37860 247.98436 172.86611 -413.18335 -289.44376
Hartree 2096.36202 1948.75449 1110.10804 94.09552 -331.99479 -234.57312
E(xc) -214.37127 -214.25643 -215.09165 0.35289 -0.01491 0.09350
Local -4243.44468 -3910.05803 -1943.49796 -257.14408 741.39245 520.85051
n-local -86.62171 -90.37325 -95.74676 0.96519 -1.70042 -3.68075
augment 13.44529 14.24217 16.02086 -0.31510 0.32409 1.00892
Kinetic 838.25689 842.31361 875.91584 -10.68698 5.13454 5.54101
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1236835 -3.0546930 -3.3631236 0.1335541 -0.0423978 -0.2037035
in kB -0.4170579 -0.4078467 -0.4490267 0.0178314 -0.0056607 -0.0271974
external PRESSURE = -0.4246438 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.301E+02 -.574E+02 -.125E+03 0.300E+02 0.580E+02 0.126E+03 0.109E+00 -.672E+00 -.784E+00 -.126E-02 0.733E-04 -.213E-02
0.490E+02 0.115E+03 0.116E+02 -.489E+02 -.118E+03 -.102E+02 -.151E+00 0.280E+01 -.139E+01 0.859E-03 0.220E-02 0.123E-02
-.302E+02 -.789E+02 -.285E+02 0.308E+02 0.804E+02 0.287E+02 -.582E+00 -.150E+01 -.263E+00 -.954E-03 -.157E-02 0.412E-04
0.154E+03 0.114E+03 -.778E+02 -.160E+03 -.116E+03 0.797E+02 0.609E+01 0.236E+01 -.191E+01 0.575E-03 -.639E-04 -.119E-02
-.172E+03 -.108E+03 0.543E+02 0.177E+03 0.113E+03 -.563E+02 -.458E+01 -.472E+01 0.199E+01 -.887E-03 -.344E-03 0.370E-03
0.137E+03 -.156E+03 -.187E+02 -.142E+03 0.160E+03 0.204E+02 0.456E+01 -.491E+01 -.162E+01 0.191E-02 -.179E-02 -.143E-02
0.347E+02 0.246E+02 0.388E+02 -.381E+02 -.267E+02 -.430E+02 0.341E+01 0.207E+01 0.418E+01 0.187E-03 0.276E-03 0.277E-03
0.546E+01 -.521E+02 0.264E+02 -.608E+01 0.567E+02 -.293E+02 0.628E+00 -.458E+01 0.288E+01 -.109E-03 -.683E-03 0.277E-03
-.301E+02 -.933E+01 -.467E+02 0.333E+02 0.967E+01 0.513E+02 -.317E+01 -.339E+00 -.461E+01 -.492E-03 -.310E-03 -.518E-03
0.125E+02 0.752E+02 -.310E+02 -.121E+02 -.805E+02 0.328E+02 -.391E+00 0.534E+01 -.190E+01 0.307E-03 -.216E-03 0.118E-04
0.417E+02 -.168E+02 -.635E+02 -.436E+02 0.200E+02 0.677E+02 0.190E+01 -.313E+01 -.418E+01 -.298E-03 0.849E-04 0.160E-04
0.639E+02 0.209E+02 0.384E+02 -.676E+02 -.207E+02 -.426E+02 0.369E+01 -.131E+00 0.421E+01 -.222E-03 -.492E-04 -.405E-03
-.803E+02 0.146E+02 0.111E+02 0.855E+02 -.169E+02 -.115E+02 -.517E+01 0.229E+01 0.403E+00 0.455E-03 -.274E-03 0.799E-04
-.120E+02 -.388E+02 0.668E+02 0.106E+02 0.411E+02 -.717E+02 0.135E+01 -.228E+01 0.495E+01 0.332E-04 0.113E-03 -.422E-03
-.308E+02 -.607E+02 -.385E+02 0.310E+02 0.647E+02 0.423E+02 -.231E+00 -.403E+01 -.382E+01 -.175E-03 0.235E-03 0.443E-03
0.784E+02 0.931E+00 0.397E+01 -.836E+02 -.292E+01 -.429E+01 0.522E+01 0.198E+01 0.315E+00 -.342E-03 -.114E-03 -.167E-03
0.918E+01 -.456E+02 -.629E+02 -.827E+01 0.475E+02 0.681E+02 -.908E+00 -.182E+01 -.520E+01 0.159E-03 -.108E-03 0.423E-04
0.124E+02 -.695E+02 0.394E+02 -.119E+02 0.739E+02 -.429E+02 -.436E+00 -.439E+01 0.351E+01 0.232E-03 -.205E-03 -.295E-03
-.858E+02 0.189E+03 -.375E+02 0.113E+03 -.210E+03 0.302E+02 -.268E+02 0.209E+02 0.729E+01 0.112E-02 0.110E-03 -.310E-02
-.148E+03 0.133E+03 0.394E+02 0.153E+03 -.167E+03 -.452E+02 -.461E+01 0.339E+02 0.580E+01 -.469E-02 -.112E-02 0.317E-03
0.472E+02 -.444E+02 0.160E+03 -.413E+02 0.336E+02 -.190E+03 -.583E+01 0.108E+02 0.298E+02 0.113E-02 -.175E-02 -.190E-02
-----------------------------------------------------------------------------------------------
0.258E+02 -.499E+02 -.396E+02 0.924E-13 0.711E-13 0.568E-13 -.258E+02 0.499E+02 0.396E+02 -.246E-02 -.550E-02 -.844E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.39075 9.67646 10.77399 -0.021225 0.006275 0.047178
23.59866 9.89715 9.28321 -0.051351 -0.079284 -0.027433
24.16438 11.01684 9.65436 0.009182 0.031078 0.006690
4.61737 7.71971 11.47429 -0.002236 -0.010356 0.000504
8.74634 10.49362 9.66650 0.037873 0.034922 -0.008044
4.41205 11.53409 10.20439 -0.007950 0.004843 0.008587
22.95581 9.52261 8.48814 0.040576 0.029201 0.035024
24.04206 11.94682 9.07715 0.008706 0.019216 0.006649
24.78533 11.09075 10.55472 -0.004801 0.000185 -0.016007
4.69333 6.68701 11.84256 -0.000787 -0.008467 -0.012708
4.24831 8.35343 12.29842 -0.001768 0.022340 0.007457
3.89159 7.75103 10.64561 -0.012163 0.010509 -0.003810
9.74884 10.04778 9.58846 -0.021266 0.002016 -0.012573
8.47728 10.94214 8.69655 -0.016098 -0.006204 0.002491
8.77898 11.29005 10.42983 -0.012801 -0.006878 -0.002332
3.38462 11.13851 10.14483 0.034132 -0.007505 0.001216
4.59891 11.88463 11.23375 -0.002265 -0.006768 -0.013216
4.49947 12.39076 9.51881 0.003654 -0.013030 0.004546
5.91177 8.11774 11.02798 -0.010126 -0.012685 -0.000292
7.83294 9.45427 10.01314 0.027641 -0.017811 -0.010208
5.34663 10.53064 9.80431 0.003072 0.008404 -0.013721
-----------------------------------------------------------------------------------
total drift: -0.017282 -0.008124 -0.021574
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.3206543480 eV
energy without entropy= -112.3264522533 energy(sigma->0) = -112.32258698
d Force = 0.1309829E-03[-0.275E-04, 0.290E-03] d Energy = 0.9995843E-04 0.310E-04
d Force =-0.2836109E-01[-0.273E-01,-0.294E-01] d Ewald =-0.2836062E-01-0.478E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 144( 1) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.1501477E-03 (-0.1616155E-02)
number of electron 53.9999965 magnetization 1.9999990
augmentation part 2.4498744 magnetization 0.0646806
free energy = -0.112320802912E+03 energy without entropy= -0.112326600817E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 144( 2) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) :-0.3510663E-04 (-0.3612749E-04)
number of electron 53.9999965 magnetization 1.9999990
augmentation part 2.4499182 magnetization 0.0646863
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8867
0.8867
free energy = -0.112320838019E+03 energy without entropy= -0.112326635924E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 144( 3) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.6593625E-05 (-0.9113993E-06)
number of electron 53.9999965 magnetization 1.9999990
augmentation part 2.4499182 magnetization 0.0646863
free energy = -0.112320844612E+03 energy without entropy= -0.112326642518E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.0324 2 -59.0228 3 -58.9096 4 -59.6683 5 -59.6205
6 -59.7647 7 -42.8173 8 -42.3508 9 -42.3296 10 -41.9182
11 -41.9893 12 -41.8968 13 -41.8631 14 -41.8328 15 -41.9334
16 -41.9909 17 -42.0588 18 -41.9864 19 -80.4932 20 -80.4892
21 -80.5980
E-fermi : -4.3770 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 -25.6321 1.00000
2 -25.0483 1.00000
3 -24.9859 1.00000
4 -18.9792 1.00000
5 -17.3387 1.00000
6 -16.8260 1.00000
7 -16.5644 1.00000
8 -14.1356 1.00000
9 -13.2382 1.00000
10 -12.0162 1.00000
11 -11.7368 1.00000
12 -11.2766 1.00000
13 -11.1327 1.00000
14 -10.9098 1.00000
15 -10.8364 1.00000
16 -10.6943 1.00000
17 -10.6449 1.00000
18 -10.4795 1.00000
19 -10.3732 1.00000
20 -8.3835 1.00000
21 -7.6818 1.00000
22 -7.4212 1.00000
23 -7.2404 1.00000
24 -7.0436 1.00000
25 -6.9263 1.00000
26 -6.4558 1.00000
27 -5.4385 1.00000
28 -4.5453 1.00000
29 -1.0999 -0.00000
30 -0.5684 -0.00000
31 -0.3571 -0.00000
32 -0.3096 -0.00000
33 -0.0866 -0.00000
34 0.0202 -0.00000
35 0.0782 -0.00000
36 0.1708 -0.00000
37 0.2016 -0.00000
38 0.2268 -0.00000
39 0.2975 -0.00000
40 0.3296 -0.00000
41 0.3518 -0.00000
42 0.3937 -0.00000
43 0.4072 -0.00000
44 0.4757 -0.00000
45 0.5039 -0.00000
46 0.5104 -0.00000
47 0.5659 -0.00000
48 0.5797 -0.00000
49 0.6122 -0.00000
50 0.6276 -0.00000
51 0.6696 -0.00000
52 0.6835 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5187 1.00000
2 -24.9330 1.00000
3 -24.8796 1.00000
4 -18.5810 1.00000
5 -17.3026 1.00000
6 -16.7960 1.00000
7 -16.5372 1.00000
8 -13.6577 1.00000
9 -13.1188 1.00000
10 -11.9449 1.00000
11 -11.6652 1.00000
12 -11.0314 1.00000
13 -10.9607 1.00000
14 -10.8813 1.00000
15 -10.7984 1.00000
16 -10.6744 1.00000
17 -10.6198 1.00000
18 -10.3470 1.00000
19 -10.1603 1.00000
20 -8.0822 1.00000
21 -7.6067 1.00000
22 -7.2792 1.00000
23 -7.1505 1.00000
24 -6.8421 1.00000
25 -6.8192 1.00000
26 -6.3963 1.00000
27 -2.9274 -0.00000
28 -2.8543 -0.00000
29 -0.8166 -0.00000
30 -0.4898 -0.00000
31 -0.2361 -0.00000
32 -0.1976 -0.00000
33 -0.0472 -0.00000
34 0.1173 -0.00000
35 0.1760 -0.00000
36 0.1873 -0.00000
37 0.2848 -0.00000
38 0.3016 -0.00000
39 0.3369 -0.00000
40 0.3793 -0.00000
41 0.4286 -0.00000
42 0.4450 -0.00000
43 0.4887 -0.00000
44 0.5308 -0.00000
45 0.5486 -0.00000
46 0.5692 -0.00000
47 0.6010 -0.00000
48 0.6252 -0.00000
49 0.6441 -0.00000
50 0.6743 -0.00000
51 0.7032 -0.00000
52 0.7123 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.689 27.477 0.001 0.002 0.001 0.001 0.004 0.002
27.477 38.350 0.001 0.003 0.001 0.001 0.005 0.003
0.001 0.001 4.367 0.003 -0.000 8.147 0.005 -0.000
0.002 0.003 0.003 4.369 -0.000 0.005 8.151 -0.000
0.001 0.001 -0.000 -0.000 4.366 -0.000 -0.000 8.145
0.001 0.001 8.147 0.005 -0.000 15.210 0.008 -0.000
0.004 0.005 0.005 8.151 -0.000 0.008 15.217 -0.000
0.002 0.003 -0.000 -0.000 8.145 -0.000 -0.000 15.205
pseudopotential strength for first ion, spin component: 2
19.619 27.380 -0.012 -0.019 -0.001 -0.022 -0.036 -0.002
27.380 38.217 -0.016 -0.026 -0.002 -0.031 -0.049 -0.003
-0.012 -0.016 4.339 -0.005 -0.001 8.096 -0.010 -0.003
-0.019 -0.026 -0.005 4.333 -0.001 -0.010 8.084 -0.002
-0.001 -0.002 -0.001 -0.001 4.342 -0.003 -0.002 8.100
-0.022 -0.031 8.096 -0.010 -0.003 15.115 -0.018 -0.005
-0.036 -0.049 -0.010 8.084 -0.002 -0.018 15.093 -0.003
-0.002 -0.003 -0.003 -0.002 8.100 -0.005 -0.003 15.123
total augmentation occupancy for first ion, spin component: 1
10.239 -5.348 -1.641 -2.537 -0.068 0.595 0.911 0.017
-5.348 3.116 1.111 1.705 0.036 -0.356 -0.538 -0.005
-1.641 1.111 5.090 -1.093 -0.359 -1.626 0.445 0.156
-2.537 1.705 -1.093 3.382 -0.323 0.445 -0.941 0.122
-0.068 0.036 -0.359 -0.323 5.420 0.156 0.122 -1.754
0.595 -0.356 -1.626 0.445 0.156 0.550 -0.162 -0.061
0.911 -0.538 0.445 -0.941 0.122 -0.162 0.298 -0.044
0.017 -0.005 0.156 0.122 -1.754 -0.061 -0.044 0.593
total augmentation occupancy for first ion, spin component: 2
0.599 -0.400 -0.011 -0.033 -0.007 -0.013 -0.018 -0.000
-0.400 0.366 0.157 0.277 0.029 -0.008 -0.015 -0.002
-0.011 0.157 0.264 0.253 0.023 -0.055 -0.008 0.001
-0.033 0.277 0.253 0.536 0.036 -0.009 -0.060 0.000
-0.007 0.029 0.023 0.036 0.118 0.001 -0.000 -0.048
-0.013 -0.008 -0.055 -0.009 0.001 0.017 -0.004 -0.001
-0.018 -0.015 -0.008 -0.060 -0.000 -0.004 0.011 -0.001
-0.000 -0.002 0.001 0.000 -0.048 -0.001 -0.001 0.018
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1591.99097 1405.39669 248.04158 172.80701 -413.21557 -289.44616
Hartree 2096.20898 1948.74831 1110.07477 94.09952 -332.02682 -234.60501
E(xc) -214.36513 -214.25021 -215.08537 0.35249 -0.01507 0.09324
Local -4242.98673 -3910.07165 -1943.51254 -257.09896 741.46005 520.88659
n-local -86.62627 -90.35955 -95.73547 0.96667 -1.70236 -3.68110
augment 13.44648 14.24158 16.01974 -0.31439 0.32474 1.00954
Kinetic 838.25870 842.27162 875.87649 -10.68004 5.14084 5.54708
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1288536 -3.0790676 -3.3766609 0.1322884 -0.0341927 -0.1958212
in kB -0.4177482 -0.4111010 -0.4508341 0.0176625 -0.0045652 -0.0261450
external PRESSURE = -0.4265611 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.301E+02 -.573E+02 -.125E+03 0.300E+02 0.580E+02 0.126E+03 0.117E+00 -.673E+00 -.784E+00 -.248E-02 -.109E-02 0.185E-02
0.489E+02 0.115E+03 0.116E+02 -.488E+02 -.118E+03 -.102E+02 -.147E+00 0.281E+01 -.138E+01 -.730E-03 0.715E-03 0.247E-02
-.302E+02 -.789E+02 -.285E+02 0.308E+02 0.804E+02 0.287E+02 -.581E+00 -.150E+01 -.265E+00 -.225E-02 -.127E-02 0.175E-03
0.154E+03 0.114E+03 -.778E+02 -.160E+03 -.116E+03 0.797E+02 0.608E+01 0.236E+01 -.191E+01 -.216E-03 0.722E-03 0.576E-03
-.172E+03 -.108E+03 0.543E+02 0.177E+03 0.113E+03 -.563E+02 -.459E+01 -.471E+01 0.199E+01 0.162E-02 -.169E-02 0.218E-02
0.137E+03 -.155E+03 -.188E+02 -.142E+03 0.160E+03 0.204E+02 0.457E+01 -.490E+01 -.162E+01 -.454E-02 0.121E-02 0.115E-02
0.347E+02 0.246E+02 0.389E+02 -.381E+02 -.267E+02 -.430E+02 0.342E+01 0.207E+01 0.418E+01 -.334E-03 -.760E-04 -.368E-04
0.546E+01 -.521E+02 0.264E+02 -.608E+01 0.566E+02 -.293E+02 0.628E+00 -.458E+01 0.288E+01 -.268E-03 -.992E-04 0.247E-04
-.301E+02 -.934E+01 -.467E+02 0.333E+02 0.968E+01 0.513E+02 -.316E+01 -.341E+00 -.461E+01 -.151E-03 -.113E-03 0.497E-04
0.126E+02 0.751E+02 -.309E+02 -.122E+02 -.805E+02 0.328E+02 -.386E+00 0.534E+01 -.190E+01 0.761E-03 0.794E-03 -.695E-04
0.417E+02 -.168E+02 -.635E+02 -.436E+02 0.200E+02 0.676E+02 0.190E+01 -.313E+01 -.418E+01 0.196E-03 -.172E-03 -.735E-03
0.639E+02 0.208E+02 0.384E+02 -.676E+02 -.207E+02 -.426E+02 0.369E+01 -.135E+00 0.421E+01 0.354E-03 -.384E-04 0.295E-03
-.803E+02 0.146E+02 0.111E+02 0.855E+02 -.169E+02 -.116E+02 -.517E+01 0.230E+01 0.405E+00 0.527E-03 -.217E-03 0.522E-03
-.120E+02 -.388E+02 0.668E+02 0.106E+02 0.410E+02 -.717E+02 0.136E+01 -.228E+01 0.494E+01 0.108E-02 -.202E-03 -.156E-03
-.308E+02 -.607E+02 -.385E+02 0.310E+02 0.647E+02 0.423E+02 -.231E+00 -.403E+01 -.382E+01 0.274E-03 -.336E-03 0.693E-03
0.784E+02 0.966E+00 0.398E+01 -.836E+02 -.296E+01 -.430E+01 0.522E+01 0.198E+01 0.316E+00 -.652E-03 0.746E-03 0.283E-03
0.919E+01 -.456E+02 -.629E+02 -.829E+01 0.475E+02 0.681E+02 -.907E+00 -.182E+01 -.520E+01 -.847E-03 -.720E-04 -.114E-03
0.124E+02 -.695E+02 0.394E+02 -.120E+02 0.739E+02 -.429E+02 -.433E+00 -.439E+01 0.351E+01 -.814E-03 -.278E-03 0.470E-03
-.858E+02 0.189E+03 -.374E+02 0.113E+03 -.210E+03 0.301E+02 -.268E+02 0.209E+02 0.730E+01 -.511E-02 0.109E-01 -.273E-03
-.148E+03 0.133E+03 0.393E+02 0.153E+03 -.167E+03 -.451E+02 -.462E+01 0.339E+02 0.580E+01 -.833E-02 0.914E-02 -.248E-02
0.470E+02 -.445E+02 0.160E+03 -.411E+02 0.338E+02 -.190E+03 -.587E+01 0.107E+02 0.298E+02 -.294E-01 -.157E-01 0.844E-02
-----------------------------------------------------------------------------------------------
0.259E+02 -.499E+02 -.397E+02 -.639E-13 0.213E-13 0.000E+00 -.259E+02 0.499E+02 0.397E+02 -.513E-01 0.283E-02 0.153E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.39062 9.67617 10.77460 -0.009139 0.006258 0.036944
23.59879 9.89690 9.28293 -0.038870 -0.064542 -0.010986
24.16447 11.01671 9.65433 0.006285 0.028857 0.004929
4.61721 7.71959 11.47428 -0.009997 -0.005769 0.003120
8.74625 10.49398 9.66640 0.024736 0.030075 -0.010100
4.41248 11.53392 10.20433 -0.005161 0.009659 0.006483
22.95581 9.52270 8.48851 0.031654 0.023161 0.022592
24.04203 11.94693 9.07716 0.008751 0.013817 0.009423
24.78523 11.09084 10.55496 -0.007341 -0.001313 -0.020475
4.69226 6.68670 11.84249 0.000830 -0.006004 -0.014517
4.24837 8.35355 12.29876 0.000419 0.017097 0.000469
3.89141 7.75165 10.64536 -0.009267 0.009840 0.001172
9.74849 10.04806 9.58795 -0.016310 0.001898 -0.013403
8.47634 10.94231 8.69649 -0.014938 -0.007031 0.005294
8.77895 11.29038 10.42970 -0.013243 -0.006671 -0.001652
3.38538 11.13779 10.14464 0.031046 -0.008727 0.001507
4.59917 11.88461 11.23369 -0.003057 -0.007699 -0.013953
4.49937 12.39083 9.51879 0.003501 -0.016207 0.006476
5.91186 8.11722 11.02804 -0.013403 -0.014779 0.000936
7.83314 9.45399 10.01347 0.024468 -0.011051 -0.003345
5.34780 10.53124 9.80410 0.009035 0.009131 -0.010914
-----------------------------------------------------------------------------------
total drift: -0.008332 -0.009250 -0.021823
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.3208446123 eV
energy without entropy= -112.3266425177 energy(sigma->0) = -112.32277725
d Force = 0.1548653E-03[ 0.143E-03, 0.167E-03] d Energy = 0.1902644E-03-0.354E-04
d Force = 0.2393383E+00[ 0.240E+00, 0.239E+00] d Ewald = 0.2393383E+00-0.435E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000190 1 .order -0.000155 -0.000167 -0.000143
(g-gl).g = 0.131E-02 g.g = 0.128E-02 gl.gl = 0.174E-02
g(Force) = 0.128E-02 g(Stress)= 0.000E+00 ortho =-0.119E-03
gamma = 0.75227
trial = 0.14039
opt step = 0.56155 (harmonic = 0.95140) maximal distance =0.00467992
next E = -112.321221 (d E = -0.00057)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 145( 1) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.2267686E-04 (-0.1438421E-01)
number of electron 53.9999963 magnetization 1.9999990
augmentation part 2.4489520 magnetization 0.0647800
free energy = -0.112320860696E+03 energy without entropy= -0.112326658601E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 145( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.2296563E-03 (-0.3140598E-03)
number of electron 53.9999963 magnetization 1.9999990
augmentation part 2.4489689 magnetization 0.0647949
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8967
0.8967
free energy = -0.112321090352E+03 energy without entropy= -0.112326888257E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 145( 3) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) : 0.9090786E-06 (-0.8452178E-05)
number of electron 53.9999963 magnetization 1.9999990
augmentation part 2.4489689 magnetization 0.0647949
free energy = -0.112321089443E+03 energy without entropy= -0.112326887348E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.0340 2 -59.0224 3 -58.9117 4 -59.6724 5 -59.6185
6 -59.7632 7 -42.8309 8 -42.3461 9 -42.3267 10 -41.9183
11 -41.9827 12 -41.8940 13 -41.8666 14 -41.8313 15 -41.9358
16 -41.9918 17 -42.0575 18 -41.9820 19 -80.4969 20 -80.4800
21 -80.5992
E-fermi : -4.3816 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 -25.6271 1.00000
2 -25.0472 1.00000
3 -24.9766 1.00000
4 -18.9765 1.00000
5 -17.3345 1.00000
6 -16.8240 1.00000
7 -16.5618 1.00000
8 -14.1410 1.00000
9 -13.2350 1.00000
10 -12.0134 1.00000
11 -11.7306 1.00000
12 -11.2753 1.00000
13 -11.1305 1.00000
14 -10.9078 1.00000
15 -10.8342 1.00000
16 -10.6939 1.00000
17 -10.6396 1.00000
18 -10.4795 1.00000
19 -10.3694 1.00000
20 -8.3845 1.00000
21 -7.6832 1.00000
22 -7.4222 1.00000
23 -7.2389 1.00000
24 -7.0420 1.00000
25 -6.9247 1.00000
26 -6.4562 1.00000
27 -5.4393 1.00000
28 -4.5500 1.00000
29 -1.1028 -0.00000
30 -0.5695 -0.00000
31 -0.3590 -0.00000
32 -0.3109 -0.00000
33 -0.0851 -0.00000
34 0.0209 -0.00000
35 0.0806 -0.00000
36 0.1676 -0.00000
37 0.2057 -0.00000
38 0.2236 -0.00000
39 0.2953 -0.00000
40 0.3274 -0.00000
41 0.3482 -0.00000
42 0.3927 -0.00000
43 0.4022 -0.00000
44 0.4772 -0.00000
45 0.4995 -0.00000
46 0.5082 -0.00000
47 0.5628 -0.00000
48 0.5745 -0.00000
49 0.6101 -0.00000
50 0.6297 -0.00000
51 0.6681 -0.00000
52 0.6810 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5134 1.00000
2 -24.9316 1.00000
3 -24.8704 1.00000
4 -18.5778 1.00000
5 -17.2985 1.00000
6 -16.7940 1.00000
7 -16.5347 1.00000
8 -13.6636 1.00000
9 -13.1152 1.00000
10 -11.9422 1.00000
11 -11.6590 1.00000
12 -11.0296 1.00000
13 -10.9598 1.00000
14 -10.8790 1.00000
15 -10.7961 1.00000
16 -10.6739 1.00000
17 -10.6147 1.00000
18 -10.3430 1.00000
19 -10.1601 1.00000
20 -8.0833 1.00000
21 -7.6077 1.00000
22 -7.2801 1.00000
23 -7.1486 1.00000
24 -6.8405 1.00000
25 -6.8180 1.00000
26 -6.3964 1.00000
27 -2.9281 -0.00000
28 -2.8603 -0.00000
29 -0.8195 -0.00000
30 -0.4887 -0.00000
31 -0.2340 -0.00000
32 -0.1953 -0.00000
33 -0.0454 -0.00000
34 0.1187 -0.00000
35 0.1716 -0.00000
36 0.1822 -0.00000
37 0.2816 -0.00000
38 0.2976 -0.00000
39 0.3353 -0.00000
40 0.3775 -0.00000
41 0.4315 -0.00000
42 0.4478 -0.00000
43 0.4822 -0.00000
44 0.5269 -0.00000
45 0.5458 -0.00000
46 0.5668 -0.00000
47 0.6029 -0.00000
48 0.6184 -0.00000
49 0.6437 -0.00000
50 0.6684 -0.00000
51 0.6945 -0.00000
52 0.7136 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.689 27.477 0.001 0.002 0.001 0.001 0.004 0.002
27.477 38.351 0.001 0.003 0.001 0.001 0.005 0.002
0.001 0.001 4.367 0.003 -0.000 8.147 0.005 -0.000
0.002 0.003 0.003 4.369 -0.000 0.005 8.151 -0.000
0.001 0.001 -0.000 -0.000 4.366 -0.000 -0.000 8.145
0.001 0.001 8.147 0.005 -0.000 15.210 0.008 -0.000
0.004 0.005 0.005 8.151 -0.000 0.008 15.217 0.000
0.002 0.002 -0.000 -0.000 8.145 -0.000 0.000 15.205
pseudopotential strength for first ion, spin component: 2
19.619 27.380 -0.012 -0.019 -0.001 -0.022 -0.035 -0.002
27.380 38.217 -0.016 -0.026 -0.002 -0.030 -0.049 -0.003
-0.012 -0.016 4.339 -0.005 -0.001 8.096 -0.010 -0.003
-0.019 -0.026 -0.005 4.333 -0.001 -0.010 8.084 -0.002
-0.001 -0.002 -0.001 -0.001 4.342 -0.003 -0.002 8.100
-0.022 -0.030 8.096 -0.010 -0.003 15.115 -0.018 -0.005
-0.035 -0.049 -0.010 8.084 -0.002 -0.018 15.093 -0.003
-0.002 -0.003 -0.003 -0.002 8.100 -0.005 -0.003 15.122
total augmentation occupancy for first ion, spin component: 1
10.218 -5.336 -1.636 -2.536 -0.072 0.594 0.911 0.019
-5.336 3.110 1.108 1.704 0.038 -0.355 -0.537 -0.006
-1.636 1.108 5.090 -1.094 -0.356 -1.627 0.446 0.155
-2.536 1.704 -1.094 3.379 -0.319 0.446 -0.940 0.121
-0.072 0.038 -0.356 -0.319 5.397 0.155 0.120 -1.745
0.594 -0.355 -1.627 0.446 0.155 0.550 -0.162 -0.060
0.911 -0.537 0.446 -0.940 0.120 -0.162 0.298 -0.044
0.019 -0.006 0.155 0.121 -1.745 -0.060 -0.044 0.590
total augmentation occupancy for first ion, spin component: 2
0.599 -0.400 -0.012 -0.034 -0.008 -0.013 -0.018 -0.000
-0.400 0.366 0.157 0.277 0.029 -0.008 -0.015 -0.002
-0.012 0.157 0.263 0.253 0.022 -0.054 -0.008 0.001
-0.034 0.277 0.253 0.537 0.035 -0.009 -0.060 0.001
-0.008 0.029 0.022 0.035 0.118 0.001 -0.000 -0.048
-0.013 -0.008 -0.054 -0.009 0.001 0.017 -0.004 -0.001
-0.018 -0.015 -0.008 -0.060 -0.000 -0.004 0.011 -0.001
-0.000 -0.002 0.001 0.001 -0.048 -0.001 -0.001 0.018
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1591.04845 1405.44753 248.21128 172.63266 -413.31119 -289.45471
Hartree 2095.73149 1948.70641 1109.96232 94.12229 -332.12125 -234.70423
E(xc) -214.34863 -214.23335 -215.06840 0.35130 -0.01549 0.09256
Local -4241.60461 -3910.09539 -1943.55023 -256.98168 741.65943 521.00267
n-local -86.63154 -90.31919 -95.69656 0.96808 -1.70652 -3.67726
augment 13.44661 14.23634 16.01265 -0.31276 0.32673 1.01144
Kinetic 838.25061 842.13695 875.74181 -10.66176 5.16059 5.56474
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1634577 -3.1765453 -3.4429870 0.1181355 -0.0076988 -0.1647800
in kB -0.4223684 -0.4241157 -0.4596896 0.0157728 -0.0010279 -0.0220006
external PRESSURE = -0.4353912 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.299E+02 -.571E+02 -.126E+03 0.298E+02 0.578E+02 0.126E+03 0.143E+00 -.674E+00 -.793E+00 -.655E-02 -.239E-02 0.566E-02
0.487E+02 0.115E+03 0.116E+02 -.486E+02 -.118E+03 -.102E+02 -.135E+00 0.282E+01 -.135E+01 -.277E-02 0.609E-03 0.612E-02
-.302E+02 -.788E+02 -.285E+02 0.308E+02 0.803E+02 0.287E+02 -.578E+00 -.150E+01 -.269E+00 -.608E-02 -.291E-02 0.291E-03
0.154E+03 0.114E+03 -.777E+02 -.160E+03 -.116E+03 0.796E+02 0.608E+01 0.236E+01 -.191E+01 0.407E-03 0.713E-03 0.261E-02
-.172E+03 -.108E+03 0.543E+02 0.177E+03 0.113E+03 -.563E+02 -.459E+01 -.471E+01 0.199E+01 0.606E-02 -.433E-02 0.659E-02
0.137E+03 -.155E+03 -.188E+02 -.142E+03 0.160E+03 0.204E+02 0.459E+01 -.488E+01 -.162E+01 -.127E-01 0.484E-02 0.346E-02
0.348E+02 0.246E+02 0.389E+02 -.383E+02 -.267E+02 -.431E+02 0.344E+01 0.207E+01 0.419E+01 -.835E-03 -.274E-03 -.151E-03
0.547E+01 -.520E+02 0.264E+02 -.609E+01 0.566E+02 -.292E+02 0.628E+00 -.457E+01 0.287E+01 -.672E-03 -.166E-04 -.966E-04
-.300E+02 -.936E+01 -.467E+02 0.332E+02 0.970E+01 0.513E+02 -.316E+01 -.344E+00 -.461E+01 -.183E-03 -.201E-03 0.268E-03
0.127E+02 0.751E+02 -.309E+02 -.123E+02 -.804E+02 0.328E+02 -.370E+00 0.534E+01 -.190E+01 0.259E-02 0.154E-02 0.109E-03
0.416E+02 -.168E+02 -.634E+02 -.435E+02 0.200E+02 0.676E+02 0.189E+01 -.312E+01 -.417E+01 0.455E-03 -.101E-03 -.132E-02
0.639E+02 0.207E+02 0.384E+02 -.676E+02 -.205E+02 -.426E+02 0.368E+01 -.145E+00 0.421E+01 0.631E-03 -.294E-03 0.399E-03
-.804E+02 0.146E+02 0.112E+02 0.855E+02 -.169E+02 -.117E+02 -.517E+01 0.230E+01 0.412E+00 0.170E-02 -.549E-03 0.158E-02
-.119E+02 -.387E+02 0.668E+02 0.105E+02 0.410E+02 -.717E+02 0.137E+01 -.227E+01 0.494E+01 0.335E-02 -.430E-03 -.545E-03
-.308E+02 -.607E+02 -.385E+02 0.310E+02 0.647E+02 0.423E+02 -.231E+00 -.403E+01 -.382E+01 0.984E-03 -.917E-03 0.208E-02
0.784E+02 0.107E+01 0.401E+01 -.837E+02 -.308E+01 -.433E+01 0.523E+01 0.199E+01 0.319E+00 -.145E-02 0.274E-02 0.959E-03
0.923E+01 -.456E+02 -.629E+02 -.833E+01 0.475E+02 0.681E+02 -.904E+00 -.182E+01 -.519E+01 -.255E-02 -.133E-03 -.766E-03
0.125E+02 -.695E+02 0.394E+02 -.121E+02 0.739E+02 -.429E+02 -.424E+00 -.439E+01 0.351E+01 -.232E-02 -.107E-02 0.179E-02
-.858E+02 0.189E+03 -.373E+02 0.113E+03 -.210E+03 0.300E+02 -.268E+02 0.209E+02 0.733E+01 -.105E-01 0.324E-01 -.118E-02
-.149E+03 0.133E+03 0.391E+02 0.153E+03 -.167E+03 -.449E+02 -.467E+01 0.339E+02 0.580E+01 -.244E-01 0.281E-01 -.840E-02
0.466E+02 -.448E+02 0.160E+03 -.404E+02 0.342E+02 -.190E+03 -.603E+01 0.106E+02 0.298E+02 -.901E-01 -.451E-01 0.249E-01
-----------------------------------------------------------------------------------------------
0.261E+02 -.498E+02 -.398E+02 0.426E-13 0.853E-13 0.000E+00 -.260E+02 0.498E+02 0.398E+02 -.145E+00 0.123E-01 0.444E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.39024 9.67530 10.77642 0.025166 0.006152 0.005218
23.59919 9.89616 9.28211 0.001454 -0.018770 0.037269
24.16471 11.01632 9.65422 -0.001059 0.023750 0.000763
4.61675 7.71924 11.47423 -0.031239 0.009595 0.010919
8.74601 10.49506 9.66609 -0.015114 0.010121 -0.012900
4.41376 11.53340 10.20415 0.002809 0.025224 0.001491
22.95578 9.52297 8.48962 0.005207 0.004615 -0.015977
24.04192 11.94725 9.07720 0.010166 -0.001864 0.017514
24.78493 11.09109 10.55569 -0.013104 -0.005783 -0.033538
4.68906 6.68576 11.84228 0.007193 0.003262 -0.020696
4.24855 8.35391 12.29978 0.009256 0.000274 -0.022142
3.89086 7.75350 10.64463 0.002155 0.007563 0.017623
9.74743 10.04889 9.58642 -0.000320 0.001388 -0.015804
8.47355 10.94282 8.69631 -0.009754 -0.010167 0.014394
8.77884 11.29136 10.42931 -0.012772 -0.006810 0.000116
3.38767 11.13562 10.14406 0.021696 -0.012383 0.002729
4.59995 11.88454 11.23354 -0.004559 -0.009961 -0.015144
4.49906 12.39105 9.51874 0.003615 -0.024866 0.011981
5.91212 8.11566 11.02823 -0.026268 -0.013962 0.005660
7.83374 9.45314 10.01446 0.016184 0.013513 0.010349
5.35131 10.53303 9.80349 0.009289 -0.000892 0.000176
-----------------------------------------------------------------------------------
total drift: -0.011467 -0.009200 -0.021893
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.3210894428 eV
energy without entropy= -112.3268873481 energy(sigma->0) = -112.32302208
d Force = 0.2478642E-03[ 0.681E-04, 0.428E-03] d Energy = 0.2448304E-03 0.303E-05
d Force = 0.7219323E+00[ 0.725E+00, 0.719E+00] d Ewald = 0.7219335E+00-0.119E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 146( 1) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.2876636E-05 (-0.4849378E-03)
number of electron 53.9999963 magnetization 1.9999990
augmentation part 2.4487753 magnetization 0.0648329
free energy = -0.112321093228E+03 energy without entropy= -0.112326891134E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 146( 2) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.1163989E-04 (-0.8304110E-05)
number of electron 53.9999963 magnetization 1.9999991
augmentation part 2.4487789 magnetization 0.0648199
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0375
1.0375
free energy = -0.112321104868E+03 energy without entropy= -0.112326902774E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 146( 3) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.3998963E-05 (-0.5780211E-06)
number of electron 53.9999963 magnetization 1.9999991
augmentation part 2.4487789 magnetization 0.0648199
free energy = -0.112321108867E+03 energy without entropy= -0.112326906773E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.0352 2 -59.0225 3 -58.9123 4 -59.6743 5 -59.6177
6 -59.7649 7 -42.8323 8 -42.3455 9 -42.3260 10 -41.9195
11 -41.9824 12 -41.8937 13 -41.8687 14 -41.8285 15 -41.9354
16 -41.9950 17 -42.0587 18 -41.9830 19 -80.4976 20 -80.4781
21 -80.5998
E-fermi : -4.3830 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 -25.6265 1.00000
2 -25.0476 1.00000
3 -24.9746 1.00000
4 -18.9762 1.00000
5 -17.3342 1.00000
6 -16.8246 1.00000
7 -16.5614 1.00000
8 -14.1417 1.00000
9 -13.2348 1.00000
10 -12.0136 1.00000
11 -11.7295 1.00000
12 -11.2750 1.00000
13 -11.1307 1.00000
14 -10.9080 1.00000
15 -10.8340 1.00000
16 -10.6947 1.00000
17 -10.6383 1.00000
18 -10.4794 1.00000
19 -10.3686 1.00000
20 -8.3851 1.00000
21 -7.6835 1.00000
22 -7.4230 1.00000
23 -7.2381 1.00000
24 -7.0419 1.00000
25 -6.9244 1.00000
26 -6.4561 1.00000
27 -5.4398 1.00000
28 -4.5514 1.00000
29 -1.1034 -0.00000
30 -0.5709 -0.00000
31 -0.3589 -0.00000
32 -0.3128 -0.00000
33 -0.0858 -0.00000
34 0.0201 -0.00000
35 0.0798 -0.00000
36 0.1678 -0.00000
37 0.2088 -0.00000
38 0.2227 -0.00000
39 0.2934 -0.00000
40 0.3288 -0.00000
41 0.3489 -0.00000
42 0.3920 -0.00000
43 0.3992 -0.00000
44 0.4795 -0.00000
45 0.5004 -0.00000
46 0.5095 -0.00000
47 0.5631 -0.00000
48 0.5742 -0.00000
49 0.6096 -0.00000
50 0.6367 -0.00000
51 0.6679 -0.00000
52 0.6846 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5127 1.00000
2 -24.9320 1.00000
3 -24.8685 1.00000
4 -18.5775 1.00000
5 -17.2982 1.00000
6 -16.7946 1.00000
7 -16.5342 1.00000
8 -13.6643 1.00000
9 -13.1149 1.00000
10 -11.9423 1.00000
11 -11.6579 1.00000
12 -11.0299 1.00000
13 -10.9597 1.00000
14 -10.8791 1.00000
15 -10.7959 1.00000
16 -10.6747 1.00000
17 -10.6134 1.00000
18 -10.3422 1.00000
19 -10.1600 1.00000
20 -8.0838 1.00000
21 -7.6079 1.00000
22 -7.2805 1.00000
23 -7.1478 1.00000
24 -6.8403 1.00000
25 -6.8178 1.00000
26 -6.3962 1.00000
27 -2.9283 -0.00000
28 -2.8616 -0.00000
29 -0.8200 -0.00000
30 -0.4896 -0.00000
31 -0.2337 -0.00000
32 -0.1937 -0.00000
33 -0.0458 -0.00000
34 0.1194 -0.00000
35 0.1723 -0.00000
36 0.1829 -0.00000
37 0.2811 -0.00000
38 0.2968 -0.00000
39 0.3392 -0.00000
40 0.3789 -0.00000
41 0.4352 -0.00000
42 0.4510 -0.00000
43 0.4831 -0.00000
44 0.5268 -0.00000
45 0.5448 -0.00000
46 0.5683 -0.00000
47 0.6082 -0.00000
48 0.6216 -0.00000
49 0.6449 -0.00000
50 0.6643 -0.00000
51 0.6915 -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
19.689 27.477 0.001 0.002 0.001 0.001 0.004 0.002
27.477 38.351 0.001 0.003 0.001 0.001 0.005 0.002
0.001 0.001 4.367 0.003 -0.000 8.147 0.005 -0.000
0.002 0.003 0.003 4.369 -0.000 0.005 8.151 -0.000
0.001 0.001 -0.000 -0.000 4.366 -0.000 -0.000 8.145
0.001 0.001 8.147 0.005 -0.000 15.210 0.008 -0.000
0.004 0.005 0.005 8.151 -0.000 0.008 15.217 0.000
0.002 0.002 -0.000 -0.000 8.145 -0.000 0.000 15.205
pseudopotential strength for first ion, spin component: 2
19.619 27.380 -0.012 -0.019 -0.001 -0.022 -0.035 -0.002
27.380 38.217 -0.016 -0.026 -0.002 -0.030 -0.049 -0.003
-0.012 -0.016 4.339 -0.005 -0.001 8.096 -0.010 -0.003
-0.019 -0.026 -0.005 4.333 -0.001 -0.010 8.084 -0.002
-0.001 -0.002 -0.001 -0.001 4.342 -0.003 -0.002 8.100
-0.022 -0.030 8.096 -0.010 -0.003 15.115 -0.018 -0.005
-0.035 -0.049 -0.010 8.084 -0.002 -0.018 15.093 -0.003
-0.002 -0.003 -0.003 -0.002 8.100 -0.005 -0.003 15.122
total augmentation occupancy for first ion, spin component: 1
10.212 -5.332 -1.635 -2.535 -0.073 0.593 0.910 0.019
-5.332 3.107 1.107 1.703 0.038 -0.354 -0.537 -0.006
-1.635 1.107 5.090 -1.094 -0.356 -1.626 0.446 0.155
-2.535 1.703 -1.094 3.378 -0.318 0.446 -0.940 0.120
-0.073 0.038 -0.356 -0.318 5.392 0.155 0.120 -1.743
0.593 -0.354 -1.626 0.446 0.155 0.550 -0.162 -0.060
0.910 -0.537 0.446 -0.940 0.120 -0.162 0.298 -0.044
0.019 -0.006 0.155 0.120 -1.743 -0.060 -0.044 0.589
total augmentation occupancy for first ion, spin component: 2
0.599 -0.400 -0.011 -0.034 -0.007 -0.013 -0.018 -0.000
-0.400 0.366 0.157 0.277 0.029 -0.008 -0.015 -0.002
-0.011 0.157 0.263 0.252 0.022 -0.055 -0.008 0.001
-0.034 0.277 0.252 0.537 0.035 -0.009 -0.060 0.000
-0.007 0.029 0.022 0.035 0.118 0.001 -0.000 -0.047
-0.013 -0.008 -0.055 -0.009 0.001 0.017 -0.004 -0.001
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-0.000 -0.002 0.001 0.000 -0.047 -0.001 -0.001 0.018
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1590.87003 1405.45659 248.24311 172.60011 -413.32914 -289.45656
Hartree 2095.64134 1948.69557 1109.93704 94.12634 -332.13874 -234.72144
E(xc) -214.34462 -214.22950 -215.06425 0.35094 -0.01554 0.09253
Local -4241.34562 -3910.09885 -1943.55624 -256.96269 741.69679 521.02562
n-local -86.62910 -90.31064 -95.68825 0.97013 -1.70681 -3.67784
augment 13.44621 14.23466 16.01043 -0.31269 0.32712 1.01190
Kinetic 838.25094 842.10904 875.71906 -10.66081 5.16322 5.56931
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1666787 -3.1989813 -3.4549471 0.1113329 -0.0030996 -0.1564763
in kB -0.4227984 -0.4271113 -0.4612865 0.0148646 -0.0004138 -0.0208919
external PRESSURE = -0.4370654 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.299E+02 -.570E+02 -.126E+03 0.298E+02 0.577E+02 0.126E+03 0.151E+00 -.672E+00 -.800E+00 -.186E-02 0.623E-03 0.154E-02
0.487E+02 0.115E+03 0.116E+02 -.485E+02 -.118E+03 -.102E+02 -.133E+00 0.283E+01 -.135E+01 -.128E-02 -.571E-03 0.799E-03
-.302E+02 -.788E+02 -.285E+02 0.308E+02 0.803E+02 0.287E+02 -.578E+00 -.150E+01 -.270E+00 -.158E-02 -.923E-03 0.144E-03
0.154E+03 0.114E+03 -.777E+02 -.160E+03 -.116E+03 0.796E+02 0.607E+01 0.236E+01 -.190E+01 -.173E-02 0.273E-03 0.561E-03
-.172E+03 -.108E+03 0.543E+02 0.176E+03 0.113E+03 -.563E+02 -.459E+01 -.471E+01 0.199E+01 0.275E-03 -.355E-03 0.182E-02
0.137E+03 -.155E+03 -.188E+02 -.142E+03 0.160E+03 0.204E+02 0.459E+01 -.488E+01 -.163E+01 -.276E-02 0.968E-03 0.117E-02
0.348E+02 0.246E+02 0.389E+02 -.383E+02 -.267E+02 -.431E+02 0.344E+01 0.207E+01 0.420E+01 -.172E-03 -.403E-04 0.899E-04
0.547E+01 -.520E+02 0.264E+02 -.609E+01 0.566E+02 -.292E+02 0.628E+00 -.457E+01 0.287E+01 -.230E-03 0.516E-04 -.344E-04
-.300E+02 -.937E+01 -.467E+02 0.332E+02 0.970E+01 0.513E+02 -.315E+01 -.345E+00 -.461E+01 -.623E-04 -.570E-04 0.176E-03
0.127E+02 0.751E+02 -.309E+02 -.124E+02 -.804E+02 0.328E+02 -.366E+00 0.534E+01 -.190E+01 0.239E-03 0.247E-03 0.992E-04
0.416E+02 -.168E+02 -.634E+02 -.435E+02 0.200E+02 0.676E+02 0.188E+01 -.312E+01 -.417E+01 -.185E-03 0.593E-04 -.231E-03
0.639E+02 0.207E+02 0.384E+02 -.676E+02 -.205E+02 -.426E+02 0.368E+01 -.148E+00 0.421E+01 -.153E-03 0.548E-05 0.744E-04
-.804E+02 0.146E+02 0.112E+02 0.855E+02 -.169E+02 -.117E+02 -.518E+01 0.230E+01 0.414E+00 0.310E-03 -.107E-04 0.368E-03
-.118E+02 -.387E+02 0.668E+02 0.105E+02 0.410E+02 -.717E+02 0.137E+01 -.227E+01 0.494E+01 0.585E-03 0.219E-04 0.180E-04
-.308E+02 -.607E+02 -.385E+02 0.310E+02 0.647E+02 0.423E+02 -.231E+00 -.403E+01 -.382E+01 -.209E-04 0.907E-06 0.598E-03
0.784E+02 0.109E+01 0.402E+01 -.837E+02 -.310E+01 -.434E+01 0.523E+01 0.200E+01 0.319E+00 -.335E-03 0.447E-03 0.218E-03
0.924E+01 -.456E+02 -.629E+02 -.834E+01 0.475E+02 0.681E+02 -.904E+00 -.182E+01 -.519E+01 -.425E-03 -.862E-04 -.464E-04
0.125E+02 -.695E+02 0.394E+02 -.121E+02 0.739E+02 -.429E+02 -.422E+00 -.439E+01 0.350E+01 -.473E-03 -.258E-03 0.404E-03
-.858E+02 0.189E+03 -.373E+02 0.113E+03 -.210E+03 0.299E+02 -.268E+02 0.209E+02 0.733E+01 -.315E-02 0.478E-02 0.131E-03
-.149E+03 0.133E+03 0.390E+02 0.153E+03 -.167E+03 -.448E+02 -.468E+01 0.339E+02 0.580E+01 -.439E-02 0.506E-02 0.946E-04
0.464E+02 -.449E+02 0.160E+03 -.403E+02 0.343E+02 -.190E+03 -.608E+01 0.106E+02 0.299E+02 -.135E-01 -.481E-02 0.486E-02
-----------------------------------------------------------------------------------------------
0.261E+02 -.498E+02 -.398E+02 0.142E-13 0.284E-13 0.000E+00 -.261E+02 0.498E+02 0.398E+02 -.309E-01 0.543E-02 0.128E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.39016 9.67514 10.77676 0.034511 0.005460 -0.001371
23.59927 9.89602 9.28195 0.009112 -0.010591 0.046581
24.16476 11.01624 9.65420 -0.002824 0.021629 0.000024
4.61666 7.71917 11.47422 -0.036389 0.011633 0.013070
8.74596 10.49526 9.66603 -0.023636 0.006558 -0.013092
4.41400 11.53330 10.20411 0.004512 0.029817 0.000030
22.95577 9.52302 8.48983 -0.000804 0.000539 -0.023768
24.04190 11.94732 9.07721 0.010132 -0.004907 0.019111
24.78487 11.09114 10.55583 -0.014549 -0.006636 -0.035734
4.68845 6.68558 11.84224 0.008113 0.005723 -0.022108
4.24858 8.35397 12.29998 0.011030 -0.003568 -0.026860
3.89076 7.75385 10.64450 0.004367 0.006991 0.021057
9.74723 10.04905 9.58613 0.002716 0.001178 -0.016142
8.47302 10.94292 8.69627 -0.009101 -0.010709 0.015917
8.77882 11.29154 10.42924 -0.012769 -0.006772 0.000699
3.38811 11.13521 10.14396 0.019538 -0.013264 0.002985
4.60010 11.88453 11.23351 -0.005352 -0.010205 -0.015713
4.49901 12.39109 9.51873 0.003064 -0.027069 0.013886
5.91217 8.11537 11.02826 -0.027622 -0.015638 0.006057
7.83385 9.45298 10.01465 0.014396 0.019062 0.015158
5.35198 10.53337 9.80338 0.011551 0.000768 0.000215
-----------------------------------------------------------------------------------
total drift: -0.007289 -0.008012 -0.023670
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.3211088673 eV
energy without entropy= -112.3269067727 energy(sigma->0) = -112.32304150
d Force = 0.8176285E-05[ 0.343E-05, 0.129E-04] d Energy = 0.1942457E-04-0.112E-04
d Force = 0.1375201E+00[ 0.138E+00, 0.137E+00] d Ewald = 0.1375201E+00-0.809E-08
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 147( 1) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.1451964E-03 (-0.2344292E-02)
number of electron 53.9999963 magnetization 1.9999991
augmentation part 2.4487026 magnetization 0.0648447
free energy = -0.112321250065E+03 energy without entropy= -0.112327047970E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 147( 2) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.3974531E-04 (-0.5169128E-04)
number of electron 53.9999963 magnetization 1.9999991
augmentation part 2.4485489 magnetization 0.0648621
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8707
0.8707
free energy = -0.112321289810E+03 energy without entropy= -0.112327087715E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 147( 3) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.2401665E-05 (-0.1280306E-05)
number of electron 53.9999963 magnetization 1.9999991
augmentation part 2.4485489 magnetization 0.0648621
free energy = -0.112321292212E+03 energy without entropy= -0.112327090117E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.0358 2 -59.0234 3 -58.9118 4 -59.6744 5 -59.6173
6 -59.7641 7 -42.8308 8 -42.3475 9 -42.3278 10 -41.9195
11 -41.9864 12 -41.8963 13 -41.8664 14 -41.8321 15 -41.9358
16 -41.9953 17 -42.0620 18 -41.9882 19 -80.4954 20 -80.4779
21 -80.5981
E-fermi : -4.3844 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 -25.6238 1.00000
2 -25.0447 1.00000
3 -24.9729 1.00000
4 -18.9752 1.00000
5 -17.3338 1.00000
6 -16.8255 1.00000
7 -16.5615 1.00000
8 -14.1427 1.00000
9 -13.2338 1.00000
10 -12.0115 1.00000
11 -11.7288 1.00000
12 -11.2756 1.00000
13 -11.1306 1.00000
14 -10.9085 1.00000
15 -10.8341 1.00000
16 -10.6952 1.00000
17 -10.6388 1.00000
18 -10.4780 1.00000
19 -10.3674 1.00000
20 -8.3862 1.00000
21 -7.6834 1.00000
22 -7.4231 1.00000
23 -7.2373 1.00000
24 -7.0410 1.00000
25 -6.9240 1.00000
26 -6.4558 1.00000
27 -5.4428 1.00000
28 -4.5528 1.00000
29 -1.1049 -0.00000
30 -0.5732 -0.00000
31 -0.3585 -0.00000
32 -0.3148 -0.00000
33 -0.0873 -0.00000
34 0.0186 -0.00000
35 0.0799 -0.00000
36 0.1654 -0.00000
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40 0.3260 -0.00000
41 0.3473 -0.00000
42 0.3906 -0.00000
43 0.3984 -0.00000
44 0.4797 -0.00000
45 0.4996 -0.00000
46 0.5084 -0.00000
47 0.5607 -0.00000
48 0.5723 -0.00000
49 0.6076 -0.00000
50 0.6346 -0.00000
51 0.6656 -0.00000
52 0.6831 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5099 1.00000
2 -24.9290 1.00000
3 -24.8667 1.00000
4 -18.5766 1.00000
5 -17.2977 1.00000
6 -16.7955 1.00000
7 -16.5343 1.00000
8 -13.6652 1.00000
9 -13.1137 1.00000
10 -11.9401 1.00000
11 -11.6572 1.00000
12 -11.0301 1.00000
13 -10.9601 1.00000
14 -10.8796 1.00000
15 -10.7959 1.00000
16 -10.6754 1.00000
17 -10.6140 1.00000
18 -10.3410 1.00000
19 -10.1590 1.00000
20 -8.0846 1.00000
21 -7.6076 1.00000
22 -7.2804 1.00000
23 -7.1471 1.00000
24 -6.8393 1.00000
25 -6.8172 1.00000
26 -6.3958 1.00000
27 -2.9304 -0.00000
28 -2.8636 -0.00000
29 -0.8212 -0.00000
30 -0.4904 -0.00000
31 -0.2366 -0.00000
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48 0.6200 -0.00000
49 0.6457 -0.00000
50 0.6651 -0.00000
51 0.6910 -0.00000
52 0.7174 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.689 27.477 0.001 0.002 0.001 0.001 0.004 0.002
27.477 38.351 0.001 0.003 0.001 0.001 0.005 0.002
0.001 0.001 4.367 0.003 -0.000 8.147 0.005 -0.000
0.002 0.003 0.003 4.369 -0.000 0.005 8.151 -0.000
0.001 0.001 -0.000 -0.000 4.366 -0.000 -0.000 8.145
0.001 0.001 8.147 0.005 -0.000 15.209 0.009 -0.000
0.004 0.005 0.005 8.151 -0.000 0.009 15.217 0.000
0.002 0.002 -0.000 -0.000 8.145 -0.000 0.000 15.205
pseudopotential strength for first ion, spin component: 2
19.619 27.380 -0.012 -0.019 -0.001 -0.022 -0.035 -0.002
27.380 38.217 -0.016 -0.026 -0.002 -0.030 -0.049 -0.003
-0.012 -0.016 4.339 -0.005 -0.001 8.096 -0.010 -0.003
-0.019 -0.026 -0.005 4.333 -0.001 -0.010 8.084 -0.002
-0.001 -0.002 -0.001 -0.001 4.342 -0.003 -0.002 8.100
-0.022 -0.030 8.096 -0.010 -0.003 15.115 -0.018 -0.005
-0.035 -0.049 -0.010 8.084 -0.002 -0.018 15.093 -0.003
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total augmentation occupancy for first ion, spin component: 1
10.202 -5.326 -1.629 -2.536 -0.068 0.591 0.911 0.017
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-1.629 1.104 5.084 -1.092 -0.355 -1.624 0.445 0.155
-2.536 1.704 -1.092 3.377 -0.319 0.445 -0.940 0.120
-0.068 0.036 -0.355 -0.319 5.387 0.155 0.120 -1.741
0.591 -0.353 -1.624 0.445 0.155 0.549 -0.162 -0.060
0.911 -0.537 0.445 -0.940 0.120 -0.162 0.298 -0.044
0.017 -0.005 0.155 0.120 -1.741 -0.060 -0.044 0.588
total augmentation occupancy for first ion, spin component: 2
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-0.000 -0.002 0.001 0.000 -0.047 -0.001 -0.001 0.018
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1590.56342 1405.44373 248.39103 172.59996 -413.47815 -289.56148
Hartree 2095.51381 1948.72243 1109.89472 94.17521 -332.20551 -234.79077
E(xc) -214.34421 -214.22796 -215.06337 0.35072 -0.01613 0.09227
Local -4240.94478 -3910.11956 -1943.61900 -257.02855 741.89011 521.19676
n-local -86.63595 -90.31813 -95.68648 0.96717 -1.70622 -3.68269
augment 13.44538 14.23305 16.00662 -0.31180 0.32801 1.01300
Kinetic 838.29030 842.09495 875.69940 -10.64447 5.18201 5.58312
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1678875 -3.2273435 -3.4329257 0.1082475 -0.0058815 -0.1497858
in kB -0.4229598 -0.4308981 -0.4583463 0.0144526 -0.0007853 -0.0199986
external PRESSURE = -0.4374014 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.298E+02 -.569E+02 -.126E+03 0.297E+02 0.576E+02 0.126E+03 0.142E+00 -.693E+00 -.797E+00 -.257E-02 -.207E-02 0.234E-02
0.486E+02 0.115E+03 0.115E+02 -.485E+02 -.118E+03 -.101E+02 -.133E+00 0.283E+01 -.135E+01 -.728E-03 0.316E-02 -.760E-04
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0.154E+03 0.114E+03 -.777E+02 -.160E+03 -.116E+03 0.796E+02 0.608E+01 0.235E+01 -.191E+01 0.367E-02 -.418E-03 0.117E-05
-.172E+03 -.108E+03 0.544E+02 0.176E+03 0.113E+03 -.564E+02 -.458E+01 -.472E+01 0.200E+01 0.503E-02 -.235E-02 0.356E-02
0.137E+03 -.155E+03 -.188E+02 -.142E+03 0.160E+03 0.204E+02 0.459E+01 -.488E+01 -.162E+01 -.576E-02 -.357E-03 0.172E-02
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0.548E+01 -.520E+02 0.264E+02 -.610E+01 0.566E+02 -.292E+02 0.628E+00 -.458E+01 0.287E+01 -.205E-03 0.267E-05 -.114E-03
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0.128E+02 0.751E+02 -.308E+02 -.124E+02 -.804E+02 0.327E+02 -.364E+00 0.534E+01 -.190E+01 0.116E-02 -.801E-04 0.323E-03
0.416E+02 -.169E+02 -.634E+02 -.435E+02 0.200E+02 0.676E+02 0.188E+01 -.313E+01 -.417E+01 0.317E-04 0.765E-03 0.612E-03
0.639E+02 0.206E+02 0.384E+02 -.676E+02 -.205E+02 -.426E+02 0.368E+01 -.151E+00 0.421E+01 -.169E-03 -.180E-03 -.889E-03
-.804E+02 0.146E+02 0.113E+02 0.855E+02 -.169E+02 -.117E+02 -.517E+01 0.231E+01 0.415E+00 0.419E-03 -.177E-03 0.872E-03
-.118E+02 -.387E+02 0.668E+02 0.104E+02 0.410E+02 -.717E+02 0.138E+01 -.227E+01 0.494E+01 0.133E-02 -.440E-06 -.655E-03
-.308E+02 -.607E+02 -.385E+02 0.310E+02 0.647E+02 0.423E+02 -.232E+00 -.403E+01 -.382E+01 0.655E-03 -.293E-03 0.994E-03
0.784E+02 0.115E+01 0.403E+01 -.837E+02 -.317E+01 -.435E+01 0.522E+01 0.200E+01 0.320E+00 -.117E-02 0.946E-03 0.373E-03
0.926E+01 -.456E+02 -.629E+02 -.836E+01 0.475E+02 0.681E+02 -.903E+00 -.182E+01 -.520E+01 -.930E-03 0.124E-03 0.653E-03
0.126E+02 -.695E+02 0.394E+02 -.121E+02 0.739E+02 -.429E+02 -.420E+00 -.440E+01 0.351E+01 -.103E-02 0.495E-03 -.291E-04
-.858E+02 0.189E+03 -.372E+02 0.113E+03 -.210E+03 0.298E+02 -.268E+02 0.209E+02 0.735E+01 0.667E-02 0.223E-01 -.307E-02
-.149E+03 0.133E+03 0.389E+02 0.153E+03 -.167E+03 -.446E+02 -.471E+01 0.339E+02 0.579E+01 -.114E-01 0.120E-02 -.824E-02
0.463E+02 -.450E+02 0.160E+03 -.401E+02 0.345E+02 -.190E+03 -.611E+01 0.105E+02 0.299E+02 -.335E-01 -.151E-01 0.101E-01
-----------------------------------------------------------------------------------------------
0.261E+02 -.498E+02 -.399E+02 -.135E-12 0.107E-12 -.853E-13 -.261E+02 0.497E+02 0.398E+02 -.409E-01 0.801E-02 0.711E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.39043 9.67490 10.77737 0.030685 -0.003881 -0.007610
23.59951 9.89564 9.28221 0.011270 0.004044 0.044893
24.16481 11.01636 9.65417 -0.011207 0.004360 -0.003964
4.61608 7.71918 11.47436 -0.027257 0.007507 0.008034
8.74560 10.49571 9.66578 -0.019049 -0.003784 -0.004053
4.41449 11.53347 10.20405 0.006917 0.009536 -0.000235
22.95575 9.52312 8.48993 0.001108 -0.000199 -0.021611
24.04198 11.94737 9.07744 0.008411 -0.001909 0.015166
24.78460 11.09114 10.55567 -0.008678 -0.005370 -0.028321
4.68744 6.68533 11.84191 0.006578 0.008398 -0.021444
4.24877 8.35406 12.30002 0.006814 -0.000861 -0.020887
3.89062 7.75457 10.64449 -0.000241 0.006799 0.019638
9.74690 10.04935 9.58541 0.000824 0.005411 -0.016464
8.47195 10.94297 8.69640 -0.011377 -0.006723 0.008792
8.77864 11.29180 10.42911 -0.012003 -0.005232 0.000362
3.38912 11.13432 10.14379 0.016424 -0.012185 0.003197
4.60030 11.88438 11.23327 -0.003800 -0.006525 -0.008090
4.49894 12.39085 9.51887 0.004531 -0.016228 0.005907
5.91193 8.11465 11.02840 -0.022822 -0.004494 0.004016
7.83422 9.45291 10.01516 0.010499 0.019480 0.016808
5.35332 10.53399 9.80317 0.012372 0.001856 0.005864
-----------------------------------------------------------------------------------
total drift: -0.009515 -0.009513 -0.026821
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.3212922118 eV
energy without entropy= -112.3270901171 energy(sigma->0) = -112.32322485
d Force = 0.1775682E-03[ 0.155E-03, 0.200E-03] d Energy = 0.1833444E-03-0.578E-05
d Force = 0.1715484E+00[ 0.172E+00, 0.171E+00] d Ewald = 0.1715485E+00-0.633E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000183 1 .order -0.000178 -0.000200 -0.000155
(g-gl).g = 0.768E-03 g.g = 0.806E-03 gl.gl = 0.128E-02
g(Force) = 0.806E-03 g(Stress)= 0.000E+00 ortho = 0.430E-04
gamma = 0.60003
trial = 0.24059
opt step = 0.96236 (harmonic = 1.06552) maximal distance =0.00534861
next E = -112.321552 (d E = -0.00044)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 148( 1) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) : 0.1354783E-03 (-0.2106618E-01)
number of electron 53.9999963 magnetization 1.9999991
augmentation part 2.4482507 magnetization 0.0649302
free energy = -0.112321154332E+03 energy without entropy= -0.112326952237E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 148( 2) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.3389523E-03 (-0.4574213E-03)
number of electron 53.9999963 magnetization 1.9999991
augmentation part 2.4478539 magnetization 0.0649777
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8975
0.8975
free energy = -0.112321493284E+03 energy without entropy= -0.112327291189E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 148( 3) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.4634308E-05 (-0.1248583E-04)
number of electron 53.9999963 magnetization 1.9999991
augmentation part 2.4480412 magnetization 0.0649695
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2467
0.8829 1.6105
free energy = -0.112321497918E+03 energy without entropy= -0.112327295824E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 148( 4) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) : 0.1082732E-04 (-0.5359463E-05)
number of electron 53.9999963 magnetization 1.9999991
augmentation part 2.4480274 magnetization 0.0649842
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2882
2.2152 0.9587 0.6907
free energy = -0.112321487091E+03 energy without entropy= -0.112327284996E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 148( 5) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.2650493E-04 (-0.1216281E-05)
number of electron 53.9999963 magnetization 1.9999991
augmentation part 2.4480170 magnetization 0.0649844
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2004
2.3333 0.9203 0.9203 0.6277
free energy = -0.112321513596E+03 energy without entropy= -0.112327311501E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 148( 6) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1059818E-04 (-0.2711155E-06)
number of electron 53.9999963 magnetization 1.9999991
augmentation part 2.4480079 magnetization 0.0649848
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2241
2.4376 1.1802 1.1802 0.7066 0.6157
free energy = -0.112321524194E+03 energy without entropy= -0.112327322100E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 148( 7) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.8430417E-05 (-0.6945503E-07)
number of electron 53.9999963 magnetization 1.9999991
augmentation part 2.4480079 magnetization 0.0649848
free energy = -0.112321532625E+03 energy without entropy= -0.112327330530E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.0382 2 -59.0262 3 -58.9108 4 -59.6716 5 -59.6155
6 -59.7616 7 -42.8269 8 -42.3536 9 -42.3329 10 -41.9183
11 -41.9939 12 -41.8994 13 -41.8634 14 -41.8391 15 -41.9369
16 -41.9995 17 -42.0720 18 -42.0033 19 -80.4904 20 -80.4749
21 -80.5941
E-fermi : -4.3884 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 -25.6154 1.00000
2 -25.0362 1.00000
3 -24.9672 1.00000
4 -18.9727 1.00000
5 -17.3319 1.00000
6 -16.8280 1.00000
7 -16.5609 1.00000
8 -14.1452 1.00000
9 -13.2300 1.00000
10 -12.0052 1.00000
11 -11.7258 1.00000
12 -11.2774 1.00000
13 -11.1298 1.00000
14 -10.9095 1.00000
15 -10.8336 1.00000
16 -10.6958 1.00000
17 -10.6395 1.00000
18 -10.4737 1.00000
19 -10.3636 1.00000
20 -8.3889 1.00000
21 -7.6824 1.00000
22 -7.4234 1.00000
23 -7.2342 1.00000
24 -7.0385 1.00000
25 -6.9221 1.00000
26 -6.4540 1.00000
27 -5.4513 1.00000
28 -4.5567 1.00000
29 -1.1094 -0.00000
30 -0.5763 -0.00000
31 -0.3585 -0.00000
32 -0.3147 -0.00000
33 -0.0878 -0.00000
34 0.0174 -0.00000
35 0.0848 -0.00000
36 0.1652 -0.00000
37 0.2104 -0.00000
38 0.2330 -0.00000
39 0.2894 -0.00000
40 0.3262 -0.00000
41 0.3479 -0.00000
42 0.3936 -0.00000
43 0.3990 -0.00000
44 0.4832 -0.00000
45 0.5029 -0.00000
46 0.5143 -0.00000
47 0.5643 -0.00000
48 0.5838 -0.00000
49 0.6067 -0.00000
50 0.6361 -0.00000
51 0.6667 -0.00000
52 0.6878 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5013 1.00000
2 -24.9201 1.00000
3 -24.8606 1.00000
4 -18.5747 1.00000
5 -17.2959 1.00000
6 -16.7980 1.00000
7 -16.5336 1.00000
8 -13.6676 1.00000
9 -13.1094 1.00000
10 -11.9336 1.00000
11 -11.6541 1.00000
12 -11.0300 1.00000
13 -10.9616 1.00000
14 -10.8809 1.00000
15 -10.7952 1.00000
16 -10.6762 1.00000
17 -10.6148 1.00000
18 -10.3371 1.00000
19 -10.1558 1.00000
20 -8.0864 1.00000
21 -7.6061 1.00000
22 -7.2798 1.00000
23 -7.1440 1.00000
24 -6.8365 1.00000
25 -6.8151 1.00000
26 -6.3937 1.00000
27 -2.9353 -0.00000
28 -2.8692 -0.00000
29 -0.8250 -0.00000
30 -0.4922 -0.00000
31 -0.2375 -0.00000
32 -0.1877 -0.00000
33 -0.0488 -0.00000
34 0.1152 -0.00000
35 0.1792 -0.00000
36 0.1945 -0.00000
37 0.2779 -0.00000
38 0.2901 -0.00000
39 0.3445 -0.00000
40 0.3907 -0.00000
41 0.4368 -0.00000
42 0.4511 -0.00000
43 0.4827 -0.00000
44 0.5280 -0.00000
45 0.5460 -0.00000
46 0.5702 -0.00000
47 0.6063 -0.00000
48 0.6203 -0.00000
49 0.6467 -0.00000
50 0.6727 -0.00000
51 0.6978 -0.00000
52 0.7234 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.689 27.477 0.001 0.002 0.001 0.001 0.004 0.002
27.477 38.351 0.001 0.003 0.001 0.001 0.006 0.002
0.001 0.001 4.367 0.003 -0.000 8.147 0.005 -0.000
0.002 0.003 0.003 4.369 -0.000 0.005 8.151 -0.000
0.001 0.001 -0.000 -0.000 4.365 -0.000 -0.000 8.144
0.001 0.001 8.147 0.005 -0.000 15.209 0.009 -0.000
0.004 0.006 0.005 8.151 -0.000 0.009 15.217 -0.000
0.002 0.002 -0.000 -0.000 8.144 -0.000 -0.000 15.204
pseudopotential strength for first ion, spin component: 2
19.619 27.380 -0.012 -0.019 -0.001 -0.022 -0.035 -0.002
27.380 38.217 -0.016 -0.026 -0.002 -0.030 -0.049 -0.003
-0.012 -0.016 4.339 -0.005 -0.001 8.096 -0.010 -0.003
-0.019 -0.026 -0.005 4.333 -0.001 -0.010 8.084 -0.002
-0.001 -0.002 -0.001 -0.001 4.342 -0.003 -0.002 8.100
-0.022 -0.030 8.096 -0.010 -0.003 15.114 -0.017 -0.005
-0.035 -0.049 -0.010 8.084 -0.002 -0.017 15.093 -0.003
-0.002 -0.003 -0.003 -0.002 8.100 -0.005 -0.003 15.122
total augmentation occupancy for first ion, spin component: 1
10.168 -5.305 -1.611 -2.537 -0.056 0.584 0.912 0.013
-5.305 3.092 1.093 1.705 0.028 -0.349 -0.538 -0.002
-1.611 1.093 5.065 -1.088 -0.354 -1.617 0.443 0.154
-2.537 1.705 -1.088 3.373 -0.321 0.443 -0.938 0.121
-0.056 0.028 -0.354 -0.321 5.370 0.154 0.121 -1.735
0.584 -0.349 -1.617 0.443 0.154 0.547 -0.162 -0.060
0.912 -0.538 0.443 -0.938 0.121 -0.162 0.297 -0.044
0.013 -0.002 0.154 0.121 -1.735 -0.060 -0.044 0.586
total augmentation occupancy for first ion, spin component: 2
0.598 -0.399 -0.011 -0.034 -0.007 -0.013 -0.018 -0.000
-0.399 0.365 0.156 0.278 0.028 -0.008 -0.015 -0.002
-0.011 0.156 0.261 0.252 0.021 -0.054 -0.008 0.001
-0.034 0.278 0.252 0.538 0.035 -0.009 -0.060 0.000
-0.007 0.028 0.021 0.035 0.117 0.001 -0.000 -0.047
-0.013 -0.008 -0.054 -0.009 0.001 0.017 -0.004 -0.001
-0.018 -0.015 -0.008 -0.060 -0.000 -0.004 0.010 -0.001
-0.000 -0.002 0.001 0.000 -0.047 -0.001 -0.001 0.018
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1589.64206 1405.40184 248.83467 172.59800 -413.92466 -289.87412
Hartree 2095.13316 1948.79327 1109.76960 94.32062 -332.40732 -234.99341
E(xc) -214.34465 -214.22526 -215.06200 0.34989 -0.01771 0.09181
Local -4239.73854 -3910.16732 -1943.79566 -257.22840 742.47115 521.70448
n-local -86.64999 -90.34492 -95.67930 0.95720 -1.70298 -3.69787
augment 13.44510 14.22993 15.99691 -0.30948 0.33084 1.01619
Kinetic 838.40296 842.04530 875.64351 -10.60023 5.23662 5.62554
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1657618 -3.3229975 -3.3481243 0.0876095 -0.0140612 -0.1273738
in kB -0.4226760 -0.4436693 -0.4470241 0.0116972 -0.0018774 -0.0170063
external PRESSURE = -0.4377898 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.296E+02 -.564E+02 -.126E+03 0.295E+02 0.571E+02 0.127E+03 0.115E+00 -.743E+00 -.795E+00 -.732E-03 0.121E-02 0.446E-03
0.485E+02 0.115E+03 0.114E+02 -.483E+02 -.118E+03 -.998E+01 -.133E+00 0.285E+01 -.135E+01 0.294E-04 0.258E-04 0.468E-03
-.300E+02 -.787E+02 -.282E+02 0.306E+02 0.802E+02 0.284E+02 -.578E+00 -.152E+01 -.265E+00 0.284E-03 0.809E-03 0.626E-03
0.154E+03 0.113E+03 -.776E+02 -.160E+03 -.116E+03 0.795E+02 0.609E+01 0.233E+01 -.191E+01 -.884E-03 0.125E-02 -.202E-03
-.172E+03 -.109E+03 0.546E+02 0.176E+03 0.113E+03 -.566E+02 -.456E+01 -.474E+01 0.203E+01 -.107E-02 0.139E-02 -.228E-03
0.137E+03 -.155E+03 -.188E+02 -.142E+03 0.160E+03 0.204E+02 0.459E+01 -.489E+01 -.162E+01 -.592E-03 0.148E-02 0.475E-03
0.349E+02 0.246E+02 0.389E+02 -.383E+02 -.266E+02 -.431E+02 0.344E+01 0.206E+01 0.419E+01 -.505E-04 0.271E-05 0.350E-04
0.548E+01 -.521E+02 0.264E+02 -.611E+01 0.567E+02 -.292E+02 0.628E+00 -.459E+01 0.287E+01 0.179E-04 0.644E-04 0.123E-03
-.300E+02 -.937E+01 -.468E+02 0.332E+02 0.971E+01 0.514E+02 -.316E+01 -.344E+00 -.463E+01 -.948E-04 0.965E-04 -.625E-04
0.129E+02 0.751E+02 -.308E+02 -.125E+02 -.804E+02 0.326E+02 -.358E+00 0.534E+01 -.189E+01 -.219E-03 0.121E-03 0.297E-04
0.415E+02 -.169E+02 -.635E+02 -.434E+02 0.201E+02 0.677E+02 0.187E+01 -.314E+01 -.418E+01 -.203E-03 0.194E-03 -.893E-04
0.639E+02 0.205E+02 0.385E+02 -.676E+02 -.203E+02 -.427E+02 0.368E+01 -.163E+00 0.422E+01 -.172E-03 0.224E-03 0.721E-04
-.803E+02 0.146E+02 0.114E+02 0.855E+02 -.169E+02 -.118E+02 -.517E+01 0.231E+01 0.421E+00 0.225E-04 0.161E-03 -.747E-04
-.117E+02 -.387E+02 0.669E+02 0.103E+02 0.410E+02 -.718E+02 0.139E+01 -.227E+01 0.495E+01 -.112E-03 0.186E-03 0.637E-04
-.308E+02 -.607E+02 -.385E+02 0.310E+02 0.647E+02 0.424E+02 -.234E+00 -.403E+01 -.383E+01 -.258E-03 0.306E-03 0.986E-04
0.784E+02 0.132E+01 0.406E+01 -.836E+02 -.336E+01 -.438E+01 0.522E+01 0.202E+01 0.322E+00 0.311E-04 0.206E-03 0.362E-04
0.931E+01 -.456E+02 -.630E+02 -.841E+01 0.474E+02 0.682E+02 -.902E+00 -.182E+01 -.521E+01 -.364E-04 0.130E-03 -.612E-04
0.127E+02 -.696E+02 0.394E+02 -.123E+02 0.740E+02 -.430E+02 -.414E+00 -.441E+01 0.353E+01 -.914E-04 -.475E-05 0.204E-03
-.858E+02 0.189E+03 -.369E+02 0.113E+03 -.210E+03 0.295E+02 -.268E+02 0.210E+02 0.738E+01 -.242E-02 -.183E-02 0.673E-03
-.149E+03 0.133E+03 0.384E+02 0.154E+03 -.167E+03 -.441E+02 -.479E+01 0.339E+02 0.574E+01 0.314E-03 0.155E-02 0.177E-02
0.458E+02 -.453E+02 0.160E+03 -.395E+02 0.349E+02 -.190E+03 -.624E+01 0.104E+02 0.299E+02 0.249E-02 0.424E-02 -.193E-03
-----------------------------------------------------------------------------------------------
0.263E+02 -.495E+02 -.399E+02 0.000E+00 0.284E-13 0.000E+00 -.263E+02 0.495E+02 0.399E+02 -.375E-02 0.118E-01 0.421E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.39124 9.67420 10.77919 0.017251 -0.030376 -0.027306
23.60024 9.89451 9.28299 0.018952 0.046290 0.042884
24.16496 11.01670 9.65406 -0.037212 -0.050243 -0.018298
4.61434 7.71922 11.47476 0.003543 -0.008659 -0.006881
8.74452 10.49704 9.66501 -0.002850 -0.037909 0.025792
4.41597 11.53397 10.20386 0.013282 -0.052210 -0.001417
22.95570 9.52342 8.49024 0.006872 -0.002128 -0.015137
24.04223 11.94754 9.07815 0.002711 0.007256 0.002553
24.78378 11.09117 10.55518 0.009417 -0.001816 -0.005137
4.68443 6.68456 11.84092 0.002367 0.015909 -0.020280
4.24935 8.35430 12.30013 -0.006336 0.009016 -0.000832
3.89022 7.75671 10.64447 -0.015711 0.006206 0.012428
9.74591 10.05025 9.58327 -0.006058 0.018142 -0.017792
8.46876 10.94312 8.69677 -0.019185 0.005767 -0.015182
8.77809 11.29257 10.42874 -0.009503 -0.000898 -0.000715
3.39215 11.13163 10.14330 0.005573 -0.010349 0.003309
4.60091 11.88396 11.23257 0.000395 0.005021 0.016793
4.49873 12.39012 9.51930 0.008039 0.018751 -0.020318
5.91124 8.11250 11.02880 -0.007648 0.037217 -0.002397
7.83534 9.45270 10.01671 -0.000752 0.019145 0.024407
5.35733 10.53586 9.80255 0.016855 0.005869 0.023527
-----------------------------------------------------------------------------------
total drift: -0.007700 -0.008915 -0.026828
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.3215326246 eV
energy without entropy= -112.3273305299 energy(sigma->0) = -112.32346526
d Force = 0.2502534E-03[ 0.356E-04, 0.465E-03] d Energy = 0.2404128E-03 0.984E-05
d Force = 0.5195839E+00[ 0.523E+00, 0.516E+00] d Ewald = 0.5195856E+00-0.172E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 149( 1) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.1374310E-03 (-0.2571085E-02)
number of electron 53.9999963 magnetization 1.9999991
augmentation part 2.4481243 magnetization 0.0649701
free energy = -0.112321661625E+03 energy without entropy= -0.112327459530E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 149( 2) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.4574143E-04 (-0.5639444E-04)
number of electron 53.9999963 magnetization 1.9999991
augmentation part 2.4482000 magnetization 0.0649670
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8449
0.8449
free energy = -0.112321707367E+03 energy without entropy= -0.112327505272E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 149( 3) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.2894168E-05 (-0.1328538E-05)
number of electron 53.9999963 magnetization 1.9999991
augmentation part 2.4482000 magnetization 0.0649670
free energy = -0.112321710261E+03 energy without entropy= -0.112327508166E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.0383 2 -59.0256 3 -58.9099 4 -59.6723 5 -59.6157
6 -59.7604 7 -42.8192 8 -42.3533 9 -42.3317 10 -41.9203
11 -41.9962 12 -41.9023 13 -41.8627 14 -41.8381 15 -41.9365
16 -41.9994 17 -42.0716 18 -42.0019 19 -80.4904 20 -80.4764
21 -80.5932
E-fermi : -4.3876 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 -25.6158 1.00000
2 -25.0359 1.00000
3 -24.9689 1.00000
4 -18.9768 1.00000
5 -17.3322 1.00000
6 -16.8278 1.00000
7 -16.5616 1.00000
8 -14.1412 1.00000
9 -13.2302 1.00000
10 -12.0050 1.00000
11 -11.7271 1.00000
12 -11.2793 1.00000
13 -11.1300 1.00000
14 -10.9096 1.00000
15 -10.8346 1.00000
16 -10.6968 1.00000
17 -10.6390 1.00000
18 -10.4714 1.00000
19 -10.3652 1.00000
20 -8.3886 1.00000
21 -7.6826 1.00000
22 -7.4227 1.00000
23 -7.2347 1.00000
24 -7.0415 1.00000
25 -6.9216 1.00000
26 -6.4545 1.00000
27 -5.4515 1.00000
28 -4.5560 1.00000
29 -1.1050 -0.00000
30 -0.5762 -0.00000
31 -0.3577 -0.00000
32 -0.3145 -0.00000
33 -0.0884 -0.00000
34 0.0168 -0.00000
35 0.0832 -0.00000
36 0.1650 -0.00000
37 0.2067 -0.00000
38 0.2310 -0.00000
39 0.2892 -0.00000
40 0.3248 -0.00000
41 0.3474 -0.00000
42 0.3921 -0.00000
43 0.4003 -0.00000
44 0.4792 -0.00000
45 0.5017 -0.00000
46 0.5128 -0.00000
47 0.5631 -0.00000
48 0.5820 -0.00000
49 0.6062 -0.00000
50 0.6343 -0.00000
51 0.6654 -0.00000
52 0.6844 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5018 1.00000
2 -24.9198 1.00000
3 -24.8624 1.00000
4 -18.5790 1.00000
5 -17.2962 1.00000
6 -16.7978 1.00000
7 -16.5344 1.00000
8 -13.6638 1.00000
9 -13.1096 1.00000
10 -11.9334 1.00000
11 -11.6554 1.00000
12 -11.0303 1.00000
13 -10.9634 1.00000
14 -10.8810 1.00000
15 -10.7963 1.00000
16 -10.6771 1.00000
17 -10.6143 1.00000
18 -10.3387 1.00000
19 -10.1524 1.00000
20 -8.0862 1.00000
21 -7.6062 1.00000
22 -7.2791 1.00000
23 -7.1443 1.00000
24 -6.8395 1.00000
25 -6.8146 1.00000
26 -6.3942 1.00000
27 -2.9366 -0.00000
28 -2.8685 -0.00000
29 -0.8206 -0.00000
30 -0.4937 -0.00000
31 -0.2399 -0.00000
32 -0.1931 -0.00000
33 -0.0492 -0.00000
34 0.1135 -0.00000
35 0.1805 -0.00000
36 0.1972 -0.00000
37 0.2800 -0.00000
38 0.2874 -0.00000
39 0.3421 -0.00000
40 0.3863 -0.00000
41 0.4302 -0.00000
42 0.4481 -0.00000
43 0.4811 -0.00000
44 0.5254 -0.00000
45 0.5452 -0.00000
46 0.5695 -0.00000
47 0.6040 -0.00000
48 0.6196 -0.00000
49 0.6447 -0.00000
50 0.6731 -0.00000
51 0.6965 -0.00000
52 0.7217 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.689 27.477 0.001 0.002 0.001 0.001 0.004 0.002
27.477 38.351 0.001 0.003 0.001 0.001 0.006 0.002
0.001 0.001 4.367 0.003 -0.000 8.147 0.005 -0.000
0.002 0.003 0.003 4.369 -0.000 0.005 8.151 -0.000
0.001 0.001 -0.000 -0.000 4.365 -0.000 -0.000 8.144
0.001 0.001 8.147 0.005 -0.000 15.209 0.009 -0.000
0.004 0.006 0.005 8.151 -0.000 0.009 15.217 -0.000
0.002 0.002 -0.000 -0.000 8.144 -0.000 -0.000 15.204
pseudopotential strength for first ion, spin component: 2
19.619 27.380 -0.012 -0.019 -0.001 -0.022 -0.035 -0.002
27.380 38.217 -0.016 -0.026 -0.002 -0.030 -0.049 -0.003
-0.012 -0.016 4.339 -0.005 -0.001 8.096 -0.010 -0.003
-0.019 -0.026 -0.005 4.333 -0.001 -0.010 8.084 -0.002
-0.001 -0.002 -0.001 -0.001 4.342 -0.003 -0.002 8.100
-0.022 -0.030 8.096 -0.010 -0.003 15.114 -0.017 -0.005
-0.035 -0.049 -0.010 8.084 -0.002 -0.017 15.093 -0.003
-0.002 -0.003 -0.003 -0.002 8.100 -0.005 -0.003 15.122
total augmentation occupancy for first ion, spin component: 1
10.169 -5.306 -1.609 -2.539 -0.051 0.583 0.912 0.011
-5.306 3.093 1.092 1.706 0.025 -0.349 -0.538 -0.001
-1.609 1.092 5.065 -1.088 -0.352 -1.617 0.443 0.153
-2.539 1.706 -1.088 3.373 -0.323 0.443 -0.938 0.122
-0.051 0.025 -0.352 -0.323 5.370 0.153 0.122 -1.735
0.583 -0.349 -1.617 0.443 0.153 0.547 -0.162 -0.060
0.912 -0.538 0.443 -0.938 0.122 -0.162 0.297 -0.044
0.011 -0.001 0.153 0.122 -1.735 -0.060 -0.044 0.586
total augmentation occupancy for first ion, spin component: 2
0.598 -0.399 -0.011 -0.034 -0.007 -0.013 -0.018 -0.000
-0.399 0.365 0.156 0.278 0.028 -0.008 -0.015 -0.002
-0.011 0.156 0.261 0.252 0.021 -0.054 -0.008 0.001
-0.034 0.278 0.252 0.538 0.034 -0.009 -0.060 0.000
-0.007 0.028 0.021 0.034 0.117 0.001 -0.000 -0.047
-0.013 -0.008 -0.054 -0.009 0.001 0.017 -0.004 -0.001
-0.018 -0.015 -0.008 -0.060 -0.000 -0.004 0.010 -0.001
-0.000 -0.002 0.001 0.000 -0.047 -0.001 -0.001 0.018
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1589.74751 1405.60211 248.75702 172.77557 -414.13070 -290.10299
Hartree 2095.24161 1948.89499 1109.78541 94.41366 -332.52349 -235.07421
E(xc) -214.34907 -214.22857 -215.06636 0.34989 -0.01829 0.09156
Local -4239.95239 -3910.43137 -1943.75247 -257.48449 742.78248 521.99317
n-local -86.65656 -90.35837 -95.68313 0.95812 -1.70724 -3.70182
augment 13.44465 14.23056 15.99625 -0.30958 0.33232 1.01751
Kinetic 838.44439 842.06473 875.67389 -10.59820 5.26899 5.64574
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1357096 -3.2817830 -3.3452535 0.1049672 0.0040711 -0.1310401
in kB -0.4186636 -0.4381665 -0.4466408 0.0140147 0.0005436 -0.0174958
external PRESSURE = -0.4344903 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.295E+02 -.562E+02 -.126E+03 0.294E+02 0.570E+02 0.127E+03 0.995E-01 -.751E+00 -.792E+00 -.196E-02 -.376E-02 0.473E-03
0.485E+02 0.115E+03 0.114E+02 -.484E+02 -.118E+03 -.100E+02 -.144E+00 0.284E+01 -.136E+01 -.420E-02 -.340E-02 -.478E-02
-.301E+02 -.788E+02 -.282E+02 0.306E+02 0.803E+02 0.284E+02 -.565E+00 -.150E+01 -.251E+00 0.207E-02 0.655E-02 -.201E-03
0.154E+03 0.113E+03 -.776E+02 -.160E+03 -.116E+03 0.795E+02 0.609E+01 0.233E+01 -.192E+01 0.435E-02 -.440E-03 -.461E-03
-.172E+03 -.109E+03 0.547E+02 0.176E+03 0.113E+03 -.567E+02 -.456E+01 -.474E+01 0.203E+01 0.529E-02 -.194E-02 0.643E-03
0.138E+03 -.155E+03 -.187E+02 -.142E+03 0.160E+03 0.204E+02 0.459E+01 -.488E+01 -.162E+01 -.657E-02 0.279E-02 0.339E-03
0.349E+02 0.245E+02 0.389E+02 -.383E+02 -.266E+02 -.430E+02 0.344E+01 0.205E+01 0.419E+01 -.269E-04 0.302E-03 -.842E-04
0.547E+01 -.521E+02 0.263E+02 -.609E+01 0.567E+02 -.292E+02 0.626E+00 -.459E+01 0.287E+01 0.102E-03 0.307E-03 -.915E-04
-.300E+02 -.939E+01 -.468E+02 0.332E+02 0.973E+01 0.514E+02 -.316E+01 -.345E+00 -.462E+01 0.426E-03 0.540E-03 0.338E-03
0.129E+02 0.751E+02 -.307E+02 -.126E+02 -.804E+02 0.326E+02 -.357E+00 0.534E+01 -.189E+01 0.122E-02 -.242E-03 0.364E-03
0.415E+02 -.170E+02 -.635E+02 -.434E+02 0.201E+02 0.677E+02 0.187E+01 -.314E+01 -.418E+01 0.122E-03 0.374E-03 0.410E-03
0.639E+02 0.204E+02 0.385E+02 -.676E+02 -.203E+02 -.427E+02 0.368E+01 -.167E+00 0.422E+01 0.944E-04 -.242E-03 -.101E-02
-.803E+02 0.146E+02 0.114E+02 0.855E+02 -.169E+02 -.119E+02 -.517E+01 0.231E+01 0.426E+00 0.258E-03 -.335E-03 0.688E-03
-.117E+02 -.387E+02 0.669E+02 0.102E+02 0.410E+02 -.718E+02 0.140E+01 -.227E+01 0.495E+01 0.153E-02 -.410E-03 -.254E-03
-.308E+02 -.607E+02 -.385E+02 0.310E+02 0.647E+02 0.423E+02 -.235E+00 -.403E+01 -.383E+01 0.905E-03 -.476E-03 0.367E-03
0.784E+02 0.137E+01 0.407E+01 -.837E+02 -.341E+01 -.439E+01 0.522E+01 0.203E+01 0.323E+00 -.113E-02 0.127E-02 0.179E-03
0.934E+01 -.456E+02 -.630E+02 -.844E+01 0.475E+02 0.682E+02 -.900E+00 -.183E+01 -.521E+01 -.126E-02 0.364E-03 -.685E-04
0.127E+02 -.696E+02 0.394E+02 -.123E+02 0.740E+02 -.430E+02 -.410E+00 -.441E+01 0.352E+01 -.125E-02 0.498E-04 0.459E-03
-.857E+02 0.189E+03 -.369E+02 0.112E+03 -.210E+03 0.295E+02 -.267E+02 0.210E+02 0.738E+01 0.762E-02 0.945E-02 -.454E-02
-.149E+03 0.133E+03 0.382E+02 0.154E+03 -.167E+03 -.439E+02 -.481E+01 0.339E+02 0.572E+01 -.719E-02 -.715E-02 -.172E-01
0.456E+02 -.455E+02 0.160E+03 -.393E+02 0.351E+02 -.190E+03 -.629E+01 0.104E+02 0.299E+02 -.367E-01 -.188E-01 0.210E-02
-----------------------------------------------------------------------------------------------
0.264E+02 -.495E+02 -.399E+02 -.142E-13 0.142E-13 0.284E-13 -.263E+02 0.495E+02 0.399E+02 -.363E-01 -.152E-01 -.223E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.39164 9.67372 10.77957 0.007023 -0.026745 -0.025170
23.60064 9.89452 9.28359 -0.014802 0.006131 0.010057
24.16471 11.01641 9.65388 -0.014688 -0.011733 0.000188
4.61380 7.71916 11.47484 0.010521 -0.001987 -0.010211
8.74415 10.49717 9.66497 -0.003103 -0.030207 0.020465
4.41656 11.53371 10.20379 0.017336 -0.048257 -0.002095
22.95574 9.52349 8.49022 0.019248 0.002637 0.000975
24.04233 11.94765 9.07840 0.000910 0.003842 0.001044
24.78359 11.09116 10.55498 0.009865 -0.001726 -0.004672
4.68346 6.68444 11.84044 0.002457 0.012384 -0.017592
4.24948 8.35445 12.30017 -0.009046 0.008691 0.002548
3.88995 7.75747 10.64457 -0.019445 0.005589 0.009788
9.74553 10.05069 9.58242 -0.003488 0.017964 -0.017208
8.46756 10.94322 8.69677 -0.018113 0.003923 -0.011009
8.77783 11.29282 10.42861 -0.008092 -0.001125 -0.001369
3.39319 11.13066 10.14317 0.001311 -0.011702 0.002849
4.60112 11.88386 11.23247 0.000960 0.005110 0.017824
4.49873 12.39004 9.51928 0.008174 0.016955 -0.019390
5.91095 8.11210 11.02891 -0.006245 0.036870 -0.004206
7.83570 9.45279 10.01741 -0.000895 0.011858 0.022218
5.35878 10.53652 9.80253 0.020114 0.001528 0.024965
-----------------------------------------------------------------------------------
total drift: -0.010557 -0.008971 -0.027168
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.3217102607 eV
energy without entropy= -112.3275081661 energy(sigma->0) = -112.32364290
d Force = 0.1675371E-03[ 0.133E-03, 0.202E-03] d Energy = 0.1776361E-03-0.101E-04
d Force =-0.2280407E+00[-0.228E+00,-0.228E+00] d Ewald =-0.2280407E+00 0.438E-08
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000178 1 .order -0.000168 -0.000202 -0.000133
(g-gl).g = 0.113E-02 g.g = 0.113E-02 gl.gl = 0.806E-03
g(Force) = 0.113E-02 g(Stress)= 0.000E+00 ortho = 0.493E-04
gamma = 1.39847
trial = 0.16904
opt step = 0.49219 (harmonic = 0.49219) maximal distance =0.00422575
next E = -112.321827 (d E = -0.00029)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 150( 1) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) : 0.3592072E-04 (-0.9302206E-02)
number of electron 53.9999964 magnetization 1.9999991
augmentation part 2.4483905 magnetization 0.0649213
free energy = -0.112321671446E+03 energy without entropy= -0.112327469351E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 150( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1432537E-03 (-0.1964775E-03)
number of electron 53.9999964 magnetization 1.9999991
augmentation part 2.4485524 magnetization 0.0649135
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8825
0.8825
free energy = -0.112321814700E+03 energy without entropy= -0.112327612605E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 150( 3) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) : 0.5055160E-05 (-0.5160014E-05)
number of electron 53.9999964 magnetization 1.9999991
augmentation part 2.4485524 magnetization 0.0649135
free energy = -0.112321809644E+03 energy without entropy= -0.112327607550E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.0385 2 -59.0243 3 -58.9074 4 -59.6730 5 -59.6161
6 -59.7582 7 -42.8058 8 -42.3530 9 -42.3295 10 -41.9247
11 -41.9998 12 -41.9069 13 -41.8628 14 -41.8353 15 -41.9356
16 -42.0000 17 -42.0704 18 -41.9994 19 -80.4899 20 -80.4792
21 -80.5919
E-fermi : -4.3859 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 -25.6167 1.00000
2 -25.0355 1.00000
3 -24.9722 1.00000
4 -18.9841 1.00000
5 -17.3328 1.00000
6 -16.8273 1.00000
7 -16.5632 1.00000
8 -14.1338 1.00000
9 -13.2305 1.00000
10 -12.0046 1.00000
11 -11.7296 1.00000
12 -11.2827 1.00000
13 -11.1305 1.00000
14 -10.9099 1.00000
15 -10.8366 1.00000
16 -10.6986 1.00000
17 -10.6382 1.00000
18 -10.4668 1.00000
19 -10.3685 1.00000
20 -8.3881 1.00000
21 -7.6831 1.00000
22 -7.4214 1.00000
23 -7.2356 1.00000
24 -7.0470 1.00000
25 -6.9207 1.00000
26 -6.4554 1.00000
27 -5.4518 1.00000
28 -4.5543 1.00000
29 -1.0965 -0.00000
30 -0.5746 -0.00000
31 -0.3568 -0.00000
32 -0.3117 -0.00000
33 -0.0868 -0.00000
34 0.0184 -0.00000
35 0.0875 -0.00000
36 0.1655 -0.00000
37 0.2041 -0.00000
38 0.2317 -0.00000
39 0.2934 -0.00000
40 0.3253 -0.00000
41 0.3467 -0.00000
42 0.3931 -0.00000
43 0.4064 -0.00000
44 0.4763 -0.00000
45 0.5010 -0.00000
46 0.5100 -0.00000
47 0.5667 -0.00000
48 0.5823 -0.00000
49 0.6069 -0.00000
50 0.6336 -0.00000
51 0.6637 -0.00000
52 0.6825 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5027 1.00000
2 -24.9194 1.00000
3 -24.8655 1.00000
4 -18.5868 1.00000
5 -17.2968 1.00000
6 -16.7973 1.00000
7 -16.5359 1.00000
8 -13.6570 1.00000
9 -13.1100 1.00000
10 -11.9330 1.00000
11 -11.6579 1.00000
12 -11.0307 1.00000
13 -10.9667 1.00000
14 -10.8811 1.00000
15 -10.7985 1.00000
16 -10.6789 1.00000
17 -10.6133 1.00000
18 -10.3421 1.00000
19 -10.1458 1.00000
20 -8.0857 1.00000
21 -7.6064 1.00000
22 -7.2779 1.00000
23 -7.1451 1.00000
24 -6.8450 1.00000
25 -6.8138 1.00000
26 -6.3951 1.00000
27 -2.9391 -0.00000
28 -2.8668 -0.00000
29 -0.8122 -0.00000
30 -0.4939 -0.00000
31 -0.2385 -0.00000
32 -0.1964 -0.00000
33 -0.0479 -0.00000
34 0.1123 -0.00000
35 0.1862 -0.00000
36 0.2037 -0.00000
37 0.2831 -0.00000
38 0.2861 -0.00000
39 0.3398 -0.00000
40 0.3828 -0.00000
41 0.4262 -0.00000
42 0.4449 -0.00000
43 0.4833 -0.00000
44 0.5260 -0.00000
45 0.5465 -0.00000
46 0.5697 -0.00000
47 0.6027 -0.00000
48 0.6226 -0.00000
49 0.6497 -0.00000
50 0.6776 -0.00000
51 0.6978 -0.00000
52 0.7241 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.689 27.477 0.001 0.002 0.001 0.001 0.004 0.002
27.477 38.351 0.001 0.003 0.001 0.001 0.006 0.002
0.001 0.001 4.367 0.003 -0.000 8.147 0.005 -0.000
0.002 0.003 0.003 4.369 -0.000 0.005 8.151 -0.000
0.001 0.001 -0.000 -0.000 4.365 -0.000 -0.000 8.144
0.001 0.001 8.147 0.005 -0.000 15.209 0.009 -0.000
0.004 0.006 0.005 8.151 -0.000 0.009 15.217 -0.000
0.002 0.002 -0.000 -0.000 8.144 -0.000 -0.000 15.204
pseudopotential strength for first ion, spin component: 2
19.619 27.380 -0.012 -0.019 -0.001 -0.022 -0.035 -0.002
27.380 38.217 -0.016 -0.026 -0.002 -0.030 -0.049 -0.003
-0.012 -0.016 4.339 -0.005 -0.001 8.096 -0.010 -0.003
-0.019 -0.026 -0.005 4.333 -0.001 -0.010 8.084 -0.002
-0.001 -0.002 -0.001 -0.001 4.342 -0.003 -0.002 8.100
-0.022 -0.030 8.096 -0.010 -0.003 15.114 -0.017 -0.005
-0.035 -0.049 -0.010 8.084 -0.002 -0.017 15.093 -0.003
-0.002 -0.003 -0.003 -0.002 8.100 -0.005 -0.003 15.122
total augmentation occupancy for first ion, spin component: 1
10.170 -5.307 -1.605 -2.541 -0.041 0.582 0.913 0.007
-5.307 3.093 1.089 1.708 0.018 -0.348 -0.539 0.001
-1.605 1.089 5.064 -1.088 -0.349 -1.617 0.443 0.152
-2.541 1.708 -1.088 3.373 -0.328 0.443 -0.938 0.124
-0.041 0.018 -0.349 -0.328 5.372 0.152 0.124 -1.736
0.582 -0.348 -1.617 0.443 0.152 0.546 -0.161 -0.059
0.913 -0.539 0.443 -0.938 0.124 -0.161 0.297 -0.045
0.007 0.001 0.152 0.124 -1.736 -0.059 -0.045 0.586
total augmentation occupancy for first ion, spin component: 2
0.598 -0.399 -0.011 -0.034 -0.007 -0.013 -0.018 -0.000
-0.399 0.366 0.156 0.278 0.027 -0.008 -0.015 -0.002
-0.011 0.156 0.260 0.251 0.021 -0.054 -0.008 0.001
-0.034 0.278 0.251 0.539 0.034 -0.009 -0.060 0.000
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-0.013 -0.008 -0.054 -0.009 0.001 0.017 -0.004 -0.001
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-0.000 -0.002 0.001 0.000 -0.047 -0.001 -0.001 0.018
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1589.94830 1405.98353 248.60835 173.11609 -414.52481 -290.54003
Hartree 2095.44361 1949.07456 1109.81114 94.59139 -332.74767 -235.22592
E(xc) -214.35765 -214.23495 -215.07472 0.34985 -0.01932 0.09120
Local -4240.35697 -3910.91842 -1943.66951 -257.97327 743.38113 522.54143
n-local -86.66273 -90.38313 -95.68434 0.96167 -1.71510 -3.70993
augment 13.44433 14.23221 15.99525 -0.30993 0.33530 1.01989
Kinetic 838.51357 842.09518 875.72417 -10.59418 5.33219 5.68338
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0833885 -3.2068768 -3.3455288 0.1416228 0.0417175 -0.1399818
in kB -0.4116779 -0.4281654 -0.4466775 0.0189087 0.0055699 -0.0186896
external PRESSURE = -0.4288403 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.293E+02 -.559E+02 -.126E+03 0.292E+02 0.567E+02 0.127E+03 0.724E-01 -.762E+00 -.789E+00 -.282E-02 -.754E-02 0.348E-03
0.486E+02 0.116E+03 0.114E+02 -.485E+02 -.119E+03 -.100E+02 -.165E+00 0.282E+01 -.138E+01 -.649E-02 -.493E-02 -.793E-02
-.301E+02 -.791E+02 -.281E+02 0.306E+02 0.806E+02 0.283E+02 -.542E+00 -.148E+01 -.227E+00 0.354E-02 0.107E-01 -.559E-03
0.154E+03 0.113E+03 -.776E+02 -.160E+03 -.116E+03 0.795E+02 0.610E+01 0.233E+01 -.192E+01 0.822E-02 -.172E-02 -.970E-03
-.172E+03 -.109E+03 0.549E+02 0.176E+03 0.113E+03 -.569E+02 -.456E+01 -.475E+01 0.204E+01 0.938E-02 -.445E-02 0.144E-02
0.138E+03 -.155E+03 -.187E+02 -.142E+03 0.160E+03 0.203E+02 0.460E+01 -.487E+01 -.162E+01 -.114E-01 0.513E-02 0.630E-03
0.348E+02 0.245E+02 0.388E+02 -.382E+02 -.265E+02 -.430E+02 0.342E+01 0.204E+01 0.417E+01 0.160E-03 0.676E-03 -.292E-07
0.544E+01 -.521E+02 0.263E+02 -.607E+01 0.567E+02 -.292E+02 0.621E+00 -.459E+01 0.286E+01 0.223E-03 0.113E-03 -.183E-04
-.301E+02 -.942E+01 -.468E+02 0.332E+02 0.977E+01 0.514E+02 -.316E+01 -.347E+00 -.462E+01 0.556E-03 0.785E-03 0.279E-03
0.130E+02 0.751E+02 -.307E+02 -.126E+02 -.805E+02 0.325E+02 -.353E+00 0.535E+01 -.188E+01 0.240E-02 -.481E-03 0.638E-03
0.415E+02 -.170E+02 -.635E+02 -.433E+02 0.202E+02 0.677E+02 0.187E+01 -.315E+01 -.419E+01 0.248E-03 0.393E-03 0.650E-03
0.639E+02 0.203E+02 0.385E+02 -.676E+02 -.202E+02 -.428E+02 0.368E+01 -.175E+00 0.423E+01 0.336E-03 -.683E-03 -.180E-02
-.804E+02 0.145E+02 0.115E+02 0.855E+02 -.168E+02 -.120E+02 -.517E+01 0.230E+01 0.434E+00 0.427E-03 -.833E-03 0.135E-02
-.116E+02 -.387E+02 0.669E+02 0.102E+02 0.410E+02 -.718E+02 0.140E+01 -.227E+01 0.494E+01 0.293E-02 -.929E-03 -.457E-03
-.308E+02 -.607E+02 -.385E+02 0.311E+02 0.647E+02 0.423E+02 -.235E+00 -.403E+01 -.383E+01 0.167E-02 -.114E-02 0.613E-03
0.784E+02 0.145E+01 0.409E+01 -.837E+02 -.350E+01 -.441E+01 0.522E+01 0.204E+01 0.324E+00 -.174E-02 0.249E-02 0.354E-03
0.939E+01 -.456E+02 -.630E+02 -.849E+01 0.475E+02 0.682E+02 -.897E+00 -.183E+01 -.521E+01 -.229E-02 0.417E-03 -.580E-03
0.128E+02 -.696E+02 0.394E+02 -.124E+02 0.740E+02 -.430E+02 -.404E+00 -.441E+01 0.352E+01 -.220E-02 -.315E-03 0.104E-02
-.856E+02 0.190E+03 -.368E+02 0.112E+03 -.210E+03 0.294E+02 -.267E+02 0.210E+02 0.738E+01 0.137E-01 0.148E-01 -.877E-02
-.149E+03 0.133E+03 0.378E+02 0.154E+03 -.167E+03 -.435E+02 -.485E+01 0.339E+02 0.568E+01 -.128E-01 -.136E-01 -.318E-01
0.453E+02 -.457E+02 0.160E+03 -.388E+02 0.354E+02 -.190E+03 -.639E+01 0.103E+02 0.299E+02 -.664E-01 -.332E-01 0.441E-02
-----------------------------------------------------------------------------------------------
0.265E+02 -.494E+02 -.398E+02 -.142E-13 -.782E-13 -.284E-13 -.265E+02 0.494E+02 0.398E+02 -.625E-01 -.343E-01 -.411E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.39241 9.67280 10.78028 -0.011263 -0.020810 -0.021759
23.60139 9.89453 9.28474 -0.081140 -0.074357 -0.054717
24.16422 11.01584 9.65353 0.027908 0.065008 0.032826
4.61276 7.71904 11.47499 0.024389 0.009938 -0.016170
8.74343 10.49742 9.66489 -0.002460 -0.015596 0.010874
4.41769 11.53322 10.20365 0.024750 -0.040104 -0.003549
22.95581 9.52365 8.49018 0.042952 0.011840 0.032151
24.04252 11.94787 9.07888 -0.002524 -0.002162 -0.001751
24.78323 11.09115 10.55459 0.011234 -0.001104 -0.002942
4.68160 6.68421 11.83950 0.002799 0.005647 -0.012533
4.24974 8.35474 12.30023 -0.013998 0.008551 0.009798
3.88945 7.75891 10.64475 -0.027020 0.004729 0.004167
9.74482 10.05153 9.58081 0.001133 0.018022 -0.016004
8.46526 10.94341 8.69676 -0.016361 0.000446 -0.003033
8.77734 11.29329 10.42837 -0.005083 -0.001564 -0.002507
3.39518 11.12882 10.14292 -0.007833 -0.014762 0.002109
4.60151 11.88367 11.23229 0.001735 0.005774 0.020853
4.49872 12.38988 9.51923 0.007944 0.014260 -0.017660
5.91039 8.11134 11.02912 -0.001798 0.038697 -0.007469
7.83639 9.45296 10.01876 0.000035 -0.004128 0.018543
5.36155 10.53779 9.80251 0.024601 -0.008326 0.028771
-----------------------------------------------------------------------------------
total drift: -0.014852 -0.010962 -0.032363
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.3218096444 eV
energy without entropy= -112.3276075498 energy(sigma->0) = -112.32374228
d Force = 0.1200053E-03[-0.139E-04, 0.254E-03] d Energy = 0.9938370E-04 0.206E-04
d Force =-0.4335244E+00[-0.432E+00,-0.435E+00] d Ewald =-0.4335244E+00 0.283E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 151( 1) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.1050837E-03 (-0.1693745E-02)
number of electron 53.9999965 magnetization 1.9999991
augmentation part 2.4486072 magnetization 0.0648645
free energy = -0.112321919783E+03 energy without entropy= -0.112327717689E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 151( 2) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.4085519E-04 (-0.3262360E-04)
number of electron 53.9999965 magnetization 1.9999991
augmentation part 2.4487328 magnetization 0.0648528
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0262
1.0262
free energy = -0.112321960638E+03 energy without entropy= -0.112327758544E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 151( 3) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.4184196E-05 (-0.8622455E-06)
number of electron 53.9999965 magnetization 1.9999991
augmentation part 2.4487328 magnetization 0.0648528
free energy = -0.112321964823E+03 energy without entropy= -0.112327762728E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.0383 2 -59.0244 3 -58.9065 4 -59.6729 5 -59.6162
6 -59.7585 7 -42.8085 8 -42.3544 9 -42.3307 10 -41.9266
11 -41.9993 12 -41.9072 13 -41.8645 14 -41.8319 15 -41.9346
16 -42.0009 17 -42.0687 18 -41.9970 19 -80.4906 20 -80.4801
21 -80.5919
E-fermi : -4.3841 XC(G=0): -0.2774 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.6184 1.00000
2 -25.0367 1.00000
3 -24.9742 1.00000
4 -18.9827 1.00000
5 -17.3334 1.00000
6 -16.8270 1.00000
7 -16.5637 1.00000
8 -14.1359 1.00000
9 -13.2311 1.00000
10 -12.0055 1.00000
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12 -11.2831 1.00000
13 -11.1309 1.00000
14 -10.9098 1.00000
15 -10.8375 1.00000
16 -10.6992 1.00000
17 -10.6375 1.00000
18 -10.4656 1.00000
19 -10.3705 1.00000
20 -8.3874 1.00000
21 -7.6835 1.00000
22 -7.4208 1.00000
23 -7.2362 1.00000
24 -7.0462 1.00000
25 -6.9205 1.00000
26 -6.4560 1.00000
27 -5.4540 1.00000
28 -4.5525 1.00000
29 -1.0979 -0.00000
30 -0.5747 -0.00000
31 -0.3557 -0.00000
32 -0.3153 -0.00000
33 -0.0876 -0.00000
34 0.0189 -0.00000
35 0.0846 -0.00000
36 0.1657 -0.00000
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39 0.2924 -0.00000
40 0.3275 -0.00000
41 0.3451 -0.00000
42 0.3939 -0.00000
43 0.4042 -0.00000
44 0.4774 -0.00000
45 0.5002 -0.00000
46 0.5066 -0.00000
47 0.5717 -0.00000
48 0.5830 -0.00000
49 0.6077 -0.00000
50 0.6313 -0.00000
51 0.6634 -0.00000
52 0.6822 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5044 1.00000
2 -24.9207 1.00000
3 -24.8676 1.00000
4 -18.5854 1.00000
5 -17.2973 1.00000
6 -16.7970 1.00000
7 -16.5364 1.00000
8 -13.6593 1.00000
9 -13.1107 1.00000
10 -11.9339 1.00000
11 -11.6592 1.00000
12 -11.0311 1.00000
13 -10.9671 1.00000
14 -10.8811 1.00000
15 -10.7995 1.00000
16 -10.6795 1.00000
17 -10.6126 1.00000
18 -10.3441 1.00000
19 -10.1448 1.00000
20 -8.0852 1.00000
21 -7.6068 1.00000
22 -7.2775 1.00000
23 -7.1455 1.00000
24 -6.8441 1.00000
25 -6.8137 1.00000
26 -6.3957 1.00000
27 -2.9407 -0.00000
28 -2.8645 -0.00000
29 -0.8133 -0.00000
30 -0.4923 -0.00000
31 -0.2355 -0.00000
32 -0.1912 -0.00000
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48 0.6248 -0.00000
49 0.6543 -0.00000
50 0.6842 -0.00000
51 0.6997 -0.00000
52 0.7275 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.689 27.477 0.001 0.002 0.001 0.001 0.004 0.002
27.477 38.351 0.001 0.003 0.001 0.001 0.006 0.002
0.001 0.001 4.367 0.003 -0.000 8.147 0.005 -0.000
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0.001 0.001 -0.000 -0.000 4.365 -0.000 -0.000 8.144
0.001 0.001 8.147 0.005 -0.000 15.209 0.009 -0.000
0.004 0.006 0.005 8.151 -0.000 0.009 15.217 -0.000
0.002 0.002 -0.000 -0.000 8.144 -0.000 -0.000 15.204
pseudopotential strength for first ion, spin component: 2
19.619 27.380 -0.012 -0.019 -0.001 -0.022 -0.035 -0.002
27.380 38.217 -0.016 -0.026 -0.002 -0.031 -0.049 -0.003
-0.012 -0.016 4.339 -0.005 -0.001 8.096 -0.010 -0.002
-0.019 -0.026 -0.005 4.333 -0.001 -0.010 8.084 -0.002
-0.001 -0.002 -0.001 -0.001 4.342 -0.002 -0.002 8.100
-0.022 -0.031 8.096 -0.010 -0.002 15.114 -0.017 -0.005
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total augmentation occupancy for first ion, spin component: 1
10.174 -5.309 -1.604 -2.542 -0.037 0.581 0.913 0.005
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-1.604 1.089 5.066 -1.089 -0.347 -1.618 0.444 0.151
-2.542 1.708 -1.089 3.374 -0.330 0.444 -0.938 0.124
-0.037 0.016 -0.347 -0.330 5.374 0.151 0.124 -1.737
0.581 -0.348 -1.618 0.444 0.151 0.547 -0.162 -0.059
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0.005 0.002 0.151 0.124 -1.737 -0.059 -0.045 0.587
total augmentation occupancy for first ion, spin component: 2
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-0.399 0.366 0.156 0.278 0.027 -0.008 -0.015 -0.002
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-0.034 0.278 0.251 0.539 0.034 -0.009 -0.060 0.001
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-0.000 -0.002 0.001 0.001 -0.047 -0.001 -0.001 0.018
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1590.15925 1406.10407 248.52169 173.22894 -414.77512 -290.72776
Hartree 2095.57232 1949.15257 1109.80212 94.68182 -332.85434 -235.29541
E(xc) -214.36059 -214.23748 -215.07759 0.34965 -0.01965 0.09097
Local -4240.68327 -3911.11364 -1943.59329 -258.18108 743.71604 522.78165
n-local -86.66435 -90.38813 -95.68625 0.96427 -1.72116 -3.71511
augment 13.44548 14.23477 15.99652 -0.31013 0.33720 1.02073
Kinetic 838.51715 842.09327 875.74082 -10.59404 5.36460 5.70514
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0698557 -3.2104134 -3.3518350 0.1394268 0.0475783 -0.1397871
in kB -0.4098711 -0.4286376 -0.4475195 0.0186155 0.0063524 -0.0186636
external PRESSURE = -0.4286761 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.292E+02 -.558E+02 -.126E+03 0.291E+02 0.565E+02 0.127E+03 0.696E-01 -.759E+00 -.787E+00 -.177E-02 -.373E-02 -.831E-03
0.486E+02 0.116E+03 0.113E+02 -.485E+02 -.119E+03 -.998E+01 -.161E+00 0.283E+01 -.138E+01 0.134E-02 0.177E-02 0.368E-03
-.300E+02 -.791E+02 -.280E+02 0.306E+02 0.806E+02 0.283E+02 -.541E+00 -.148E+01 -.224E+00 -.440E-03 -.905E-03 -.140E-02
0.154E+03 0.113E+03 -.776E+02 -.160E+03 -.116E+03 0.795E+02 0.610E+01 0.234E+01 -.192E+01 0.262E-02 -.966E-03 -.115E-02
-.172E+03 -.109E+03 0.549E+02 0.176E+03 0.113E+03 -.570E+02 -.456E+01 -.475E+01 0.204E+01 0.352E-02 -.207E-02 -.176E-03
0.138E+03 -.155E+03 -.187E+02 -.142E+03 0.160E+03 0.203E+02 0.461E+01 -.486E+01 -.162E+01 -.546E-02 0.219E-02 -.446E-03
0.348E+02 0.245E+02 0.389E+02 -.382E+02 -.265E+02 -.430E+02 0.343E+01 0.204E+01 0.418E+01 -.246E-04 0.179E-03 -.149E-03
0.544E+01 -.521E+02 0.263E+02 -.606E+01 0.567E+02 -.292E+02 0.620E+00 -.459E+01 0.286E+01 0.170E-04 -.220E-04 -.152E-03
-.301E+02 -.943E+01 -.468E+02 0.332E+02 0.977E+01 0.514E+02 -.316E+01 -.347E+00 -.462E+01 0.135E-03 0.159E-04 0.675E-04
0.130E+02 0.751E+02 -.306E+02 -.126E+02 -.805E+02 0.325E+02 -.351E+00 0.535E+01 -.188E+01 0.862E-03 0.195E-04 0.916E-04
0.415E+02 -.170E+02 -.635E+02 -.433E+02 0.202E+02 0.677E+02 0.186E+01 -.315E+01 -.419E+01 0.423E-04 -.239E-03 -.199E-03
0.639E+02 0.203E+02 0.385E+02 -.677E+02 -.201E+02 -.428E+02 0.368E+01 -.179E+00 0.423E+01 0.356E-03 -.343E-03 -.594E-03
-.804E+02 0.145E+02 0.116E+02 0.855E+02 -.168E+02 -.121E+02 -.517E+01 0.230E+01 0.438E+00 0.189E-03 -.488E-03 0.476E-03
-.116E+02 -.387E+02 0.669E+02 0.101E+02 0.410E+02 -.718E+02 0.141E+01 -.227E+01 0.494E+01 0.125E-02 -.529E-03 -.202E-03
-.309E+02 -.607E+02 -.385E+02 0.311E+02 0.647E+02 0.423E+02 -.235E+00 -.403E+01 -.382E+01 0.676E-03 -.493E-03 0.148E-03
0.784E+02 0.148E+01 0.410E+01 -.837E+02 -.353E+01 -.442E+01 0.522E+01 0.204E+01 0.324E+00 -.650E-03 0.104E-02 0.305E-04
0.942E+01 -.456E+02 -.630E+02 -.852E+01 0.475E+02 0.682E+02 -.894E+00 -.183E+01 -.521E+01 -.114E-02 0.898E-04 -.591E-03
0.128E+02 -.696E+02 0.394E+02 -.124E+02 0.740E+02 -.429E+02 -.401E+00 -.441E+01 0.352E+01 -.106E-02 -.458E-03 0.554E-03
-.855E+02 0.190E+03 -.367E+02 0.112E+03 -.211E+03 0.294E+02 -.267E+02 0.210E+02 0.737E+01 0.313E-02 -.120E-02 -.409E-02
-.149E+03 0.134E+03 0.376E+02 0.154E+03 -.167E+03 -.433E+02 -.487E+01 0.339E+02 0.566E+01 -.506E-02 -.594E-02 -.141E-01
0.451E+02 -.459E+02 0.160E+03 -.386E+02 0.356E+02 -.190E+03 -.645E+01 0.103E+02 0.299E+02 -.277E-01 -.120E-01 -.265E-02
-----------------------------------------------------------------------------------------------
0.265E+02 -.494E+02 -.398E+02 0.000E+00 0.568E-13 -.853E-13 -.265E+02 0.494E+02 0.398E+02 -.292E-01 -.241E-01 -.250E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.39269 9.67234 10.78049 -0.013255 -0.013890 -0.016604
23.60138 9.89423 9.28501 -0.076273 -0.064925 -0.051752
24.16413 11.01587 9.65351 0.025142 0.057866 0.031940
4.61242 7.71904 11.47498 0.025834 0.015594 -0.016382
8.74312 10.49746 9.66490 -0.003724 -0.006924 0.004287
4.41827 11.53285 10.20358 0.027013 -0.029435 -0.003506
22.95601 9.52376 8.49029 0.039203 0.008708 0.029094
24.04259 11.94795 9.07908 -0.004418 -0.002140 -0.004082
24.78312 11.09114 10.55442 0.013371 -0.000736 0.001140
4.68084 6.68414 11.83906 0.003250 0.002782 -0.010930
4.24979 8.35490 12.30029 -0.014987 0.006846 0.010612
3.88913 7.75953 10.64484 -0.029074 0.004243 0.001745
9.74452 10.05196 9.58006 0.002873 0.016847 -0.015313
8.46423 10.94349 8.69675 -0.015662 -0.002281 0.002186
8.77711 11.29348 10.42826 -0.004360 -0.002294 -0.003136
3.39598 11.12799 10.14282 -0.009742 -0.016159 0.001439
4.60168 11.88361 11.23230 0.001135 0.004325 0.018272
4.49875 12.38987 9.51914 0.007087 0.007735 -0.013471
5.91015 8.11117 11.02918 -0.002921 0.035388 -0.009312
7.83668 9.45301 10.01940 0.001524 -0.011761 0.017986
5.36282 10.53828 9.80262 0.027984 -0.009790 0.025790
-----------------------------------------------------------------------------------
total drift: -0.004878 -0.007353 -0.029567
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.3219648226 eV
energy without entropy= -112.3277627280 energy(sigma->0) = -112.32389746
d Force = 0.1342062E-03[ 0.129E-03, 0.140E-03] d Energy = 0.1551782E-03-0.210E-04
d Force =-0.2448410E+00[-0.244E+00,-0.245E+00] d Ewald =-0.2448410E+00 0.214E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000155 1 .order -0.000134 -0.000140 -0.000129
(g-gl).g = 0.182E-02 g.g = 0.173E-02 gl.gl = 0.113E-02
g(Force) = 0.173E-02 g(Stress)= 0.000E+00 ortho =-0.429E-04
gamma = 1.61385
trial = 0.08398
opt step = 0.33593 (harmonic = 1.06048) maximal distance =0.00505322
next E = -112.322692 (d E = -0.00088)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 152( 1) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.2599078E-04 (-0.1562487E-01)
number of electron 53.9999966 magnetization 1.9999991
augmentation part 2.4489532 magnetization 0.0647624
free energy = -0.112321986629E+03 energy without entropy= -0.112327784535E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 152( 2) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.2448120E-03 (-0.3282636E-03)
number of electron 53.9999966 magnetization 1.9999991
augmentation part 2.4493679 magnetization 0.0647335
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8684
0.8684
free energy = -0.112322231441E+03 energy without entropy= -0.112328029347E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 152( 3) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.6927177E-05 (-0.7248188E-05)
number of electron 53.9999966 magnetization 1.9999991
augmentation part 2.4493679 magnetization 0.0647335
free energy = -0.112322238368E+03 energy without entropy= -0.112328036274E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.0379 2 -59.0256 3 -58.9062 4 -59.6756 5 -59.6167
6 -59.7567 7 -42.8112 8 -42.3574 9 -42.3328 10 -41.9317
11 -42.0007 12 -41.9119 13 -41.8650 14 -41.8259 15 -41.9329
16 -41.9986 17 -42.0627 18 -41.9873 19 -80.4936 20 -80.4841
21 -80.5931
E-fermi : -4.3797 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 -25.6239 1.00000
2 -25.0409 1.00000
3 -24.9810 1.00000
4 -18.9808 1.00000
5 -17.3350 1.00000
6 -16.8255 1.00000
7 -16.5658 1.00000
8 -14.1403 1.00000
9 -13.2333 1.00000
10 -12.0082 1.00000
11 -11.7357 1.00000
12 -11.2850 1.00000
13 -11.1321 1.00000
14 -10.9097 1.00000
15 -10.8403 1.00000
16 -10.7014 1.00000
17 -10.6357 1.00000
18 -10.4620 1.00000
19 -10.3764 1.00000
20 -8.3855 1.00000
21 -7.6850 1.00000
22 -7.4191 1.00000
23 -7.2386 1.00000
24 -7.0446 1.00000
25 -6.9199 1.00000
26 -6.4585 1.00000
27 -5.4607 1.00000
28 -4.5481 1.00000
29 -1.1010 -0.00000
30 -0.5750 -0.00000
31 -0.3538 -0.00000
32 -0.3164 -0.00000
33 -0.0873 -0.00000
34 0.0217 -0.00000
35 0.0856 -0.00000
36 0.1626 -0.00000
37 0.2076 -0.00000
38 0.2330 -0.00000
39 0.2928 -0.00000
40 0.3269 -0.00000
41 0.3453 -0.00000
42 0.3919 -0.00000
43 0.4034 -0.00000
44 0.4819 -0.00000
45 0.5001 -0.00000
46 0.5048 -0.00000
47 0.5685 -0.00000
48 0.5848 -0.00000
49 0.6043 -0.00000
50 0.6327 -0.00000
51 0.6612 -0.00000
52 0.6833 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5101 1.00000
2 -24.9251 1.00000
3 -24.8744 1.00000
4 -18.5837 1.00000
5 -17.2988 1.00000
6 -16.7954 1.00000
7 -16.5384 1.00000
8 -13.6638 1.00000
9 -13.1132 1.00000
10 -11.9367 1.00000
11 -11.6640 1.00000
12 -11.0320 1.00000
13 -10.9689 1.00000
14 -10.8807 1.00000
15 -10.8026 1.00000
16 -10.6815 1.00000
17 -10.6105 1.00000
18 -10.3502 1.00000
19 -10.1416 1.00000
20 -8.0839 1.00000
21 -7.6082 1.00000
22 -7.2764 1.00000
23 -7.1476 1.00000
24 -6.8423 1.00000
25 -6.8136 1.00000
26 -6.3982 1.00000
27 -2.9453 -0.00000
28 -2.8592 -0.00000
29 -0.8160 -0.00000
30 -0.4885 -0.00000
31 -0.2339 -0.00000
32 -0.1820 -0.00000
33 -0.0440 -0.00000
34 0.1122 -0.00000
35 0.1894 -0.00000
36 0.1991 -0.00000
37 0.2835 -0.00000
38 0.2856 -0.00000
39 0.3429 -0.00000
40 0.3875 -0.00000
41 0.4325 -0.00000
42 0.4448 -0.00000
43 0.4851 -0.00000
44 0.5248 -0.00000
45 0.5436 -0.00000
46 0.5722 -0.00000
47 0.5965 -0.00000
48 0.6231 -0.00000
49 0.6566 -0.00000
50 0.6853 -0.00000
51 0.6954 -0.00000
52 0.7298 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.689 27.477 0.000 0.002 0.001 0.001 0.004 0.002
27.477 38.351 0.001 0.003 0.001 0.001 0.005 0.002
0.000 0.001 4.367 0.003 -0.000 8.147 0.005 -0.000
0.002 0.003 0.003 4.369 -0.000 0.005 8.151 -0.000
0.001 0.001 -0.000 -0.000 4.366 -0.000 -0.000 8.145
0.001 0.001 8.147 0.005 -0.000 15.209 0.009 -0.000
0.004 0.005 0.005 8.151 -0.000 0.009 15.217 -0.000
0.002 0.002 -0.000 -0.000 8.145 -0.000 -0.000 15.205
pseudopotential strength for first ion, spin component: 2
19.619 27.380 -0.012 -0.019 -0.001 -0.022 -0.035 -0.002
27.380 38.217 -0.016 -0.026 -0.002 -0.031 -0.049 -0.003
-0.012 -0.016 4.339 -0.005 -0.001 8.096 -0.010 -0.002
-0.019 -0.026 -0.005 4.333 -0.001 -0.010 8.084 -0.002
-0.001 -0.002 -0.001 -0.001 4.342 -0.002 -0.002 8.100
-0.022 -0.031 8.096 -0.010 -0.002 15.115 -0.017 -0.005
-0.035 -0.049 -0.010 8.084 -0.002 -0.017 15.093 -0.003
-0.002 -0.003 -0.002 -0.002 8.100 -0.005 -0.003 15.122
total augmentation occupancy for first ion, spin component: 1
10.191 -5.320 -1.603 -2.546 -0.029 0.581 0.914 0.002
-5.320 3.101 1.087 1.711 0.011 -0.347 -0.539 0.004
-1.603 1.087 5.075 -1.093 -0.343 -1.621 0.445 0.150
-2.546 1.711 -1.093 3.377 -0.334 0.445 -0.939 0.126
-0.029 0.011 -0.343 -0.334 5.381 0.150 0.126 -1.739
0.581 -0.347 -1.621 0.445 0.150 0.548 -0.162 -0.058
0.914 -0.539 0.445 -0.939 0.126 -0.162 0.297 -0.046
0.002 0.004 0.150 0.126 -1.739 -0.058 -0.046 0.588
total augmentation occupancy for first ion, spin component: 2
0.599 -0.400 -0.012 -0.034 -0.007 -0.013 -0.018 -0.000
-0.400 0.366 0.155 0.278 0.027 -0.008 -0.015 -0.002
-0.012 0.155 0.259 0.250 0.021 -0.054 -0.008 0.001
-0.034 0.278 0.250 0.539 0.033 -0.009 -0.060 0.001
-0.007 0.027 0.021 0.033 0.117 0.001 -0.000 -0.047
-0.013 -0.008 -0.054 -0.009 0.001 0.017 -0.004 -0.001
-0.018 -0.015 -0.008 -0.060 -0.000 -0.004 0.010 -0.001
-0.000 -0.002 0.001 0.001 -0.047 -0.001 -0.001 0.018
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1590.79145 1406.46221 248.26172 173.57016 -415.52598 -291.29007
Hartree 2095.98146 1949.41357 1109.79125 94.96193 -333.17661 -235.50753
E(xc) -214.36851 -214.24438 -215.08593 0.34918 -0.02107 0.08982
Local -4241.67691 -3911.72771 -1943.36141 -258.82063 744.71792 523.50481
n-local -86.66903 -90.40479 -95.69684 0.97319 -1.73807 -3.72946
augment 13.44820 14.24184 16.00062 -0.31043 0.34263 1.02351
Kinetic 838.54695 842.10608 875.81116 -10.59300 5.46083 5.77196
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0022448 -3.2090195 -3.3352806 0.1303866 0.0596554 -0.1369598
in kB -0.4008441 -0.4284515 -0.4453092 0.0174085 0.0079649 -0.0182862
external PRESSURE = -0.4248683 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.290E+02 -.554E+02 -.126E+03 0.289E+02 0.562E+02 0.127E+03 0.523E-01 -.760E+00 -.779E+00 -.411E-02 -.114E-01 -.161E-02
0.485E+02 0.116E+03 0.111E+02 -.484E+02 -.119E+03 -.978E+01 -.151E+00 0.284E+01 -.138E+01 0.309E-02 0.439E-02 -.825E-03
-.299E+02 -.790E+02 -.279E+02 0.305E+02 0.805E+02 0.281E+02 -.539E+00 -.148E+01 -.215E+00 -.853E-03 -.172E-02 -.516E-02
0.154E+03 0.113E+03 -.775E+02 -.161E+03 -.116E+03 0.794E+02 0.611E+01 0.235E+01 -.193E+01 0.939E-02 -.396E-02 -.169E-02
-.172E+03 -.109E+03 0.552E+02 0.176E+03 0.114E+03 -.572E+02 -.457E+01 -.475E+01 0.204E+01 0.121E-01 -.598E-02 -.325E-03
0.138E+03 -.155E+03 -.186E+02 -.143E+03 0.160E+03 0.202E+02 0.462E+01 -.484E+01 -.162E+01 -.168E-01 0.870E-02 -.138E-02
0.348E+02 0.245E+02 0.389E+02 -.382E+02 -.265E+02 -.431E+02 0.343E+01 0.204E+01 0.419E+01 -.334E-03 0.322E-03 -.859E-03
0.542E+01 -.521E+02 0.263E+02 -.605E+01 0.567E+02 -.292E+02 0.617E+00 -.460E+01 0.286E+01 0.677E-04 0.307E-04 -.664E-03
-.301E+02 -.943E+01 -.468E+02 0.333E+02 0.978E+01 0.514E+02 -.317E+01 -.347E+00 -.463E+01 0.736E-03 0.152E-03 0.499E-03
0.131E+02 0.752E+02 -.306E+02 -.127E+02 -.805E+02 0.324E+02 -.344E+00 0.536E+01 -.188E+01 0.292E-02 -.341E-03 0.595E-03
0.414E+02 -.170E+02 -.635E+02 -.433E+02 0.202E+02 0.677E+02 0.186E+01 -.315E+01 -.419E+01 0.459E-03 -.519E-03 0.830E-04
0.640E+02 0.202E+02 0.385E+02 -.677E+02 -.200E+02 -.428E+02 0.368E+01 -.188E+00 0.423E+01 0.104E-02 -.112E-02 -.203E-02
-.804E+02 0.145E+02 0.118E+02 0.856E+02 -.168E+02 -.122E+02 -.518E+01 0.230E+01 0.451E+00 0.485E-03 -.125E-02 0.157E-02
-.115E+02 -.387E+02 0.669E+02 0.100E+02 0.410E+02 -.718E+02 0.141E+01 -.226E+01 0.493E+01 0.381E-02 -.141E-02 -.540E-03
-.309E+02 -.608E+02 -.385E+02 0.311E+02 0.648E+02 0.423E+02 -.236E+00 -.403E+01 -.382E+01 0.238E-02 -.150E-02 0.300E-03
0.784E+02 0.156E+01 0.412E+01 -.837E+02 -.363E+01 -.445E+01 0.522E+01 0.204E+01 0.324E+00 -.151E-02 0.360E-02 0.157E-03
0.950E+01 -.457E+02 -.630E+02 -.861E+01 0.475E+02 0.682E+02 -.886E+00 -.183E+01 -.521E+01 -.356E-02 0.513E-03 -.213E-02
0.129E+02 -.695E+02 0.394E+02 -.125E+02 0.739E+02 -.429E+02 -.391E+00 -.441E+01 0.351E+01 -.320E-02 -.139E-02 0.201E-02
-.854E+02 0.190E+03 -.366E+02 0.112E+03 -.211E+03 0.293E+02 -.267E+02 0.210E+02 0.735E+01 0.154E-01 -.128E-02 -.115E-01
-.150E+03 0.134E+03 0.372E+02 0.155E+03 -.168E+03 -.427E+02 -.492E+01 0.339E+02 0.559E+01 -.147E-01 -.189E-01 -.487E-01
0.447E+02 -.463E+02 0.160E+03 -.380E+02 0.361E+02 -.190E+03 -.659E+01 0.102E+02 0.299E+02 -.946E-01 -.402E-01 -.938E-02
-----------------------------------------------------------------------------------------------
0.267E+02 -.493E+02 -.397E+02 -.142E-13 0.568E-13 0.568E-13 -.266E+02 0.493E+02 0.398E+02 -.877E-01 -.733E-01 -.815E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.39353 9.67093 10.78113 -0.025729 0.006692 -0.004147
23.60134 9.89334 9.28579 -0.056406 -0.025241 -0.041233
24.16386 11.01594 9.65347 0.014139 0.026925 0.027536
4.61142 7.71902 11.47497 0.028517 0.034477 -0.016822
8.74218 10.49758 9.66493 -0.007715 0.020293 -0.016402
4.41999 11.53173 10.20336 0.024448 0.003710 -0.003424
22.95662 9.52409 8.49063 0.027814 -0.001620 0.018524
24.04281 11.94819 9.07966 -0.008892 -0.001199 -0.011260
24.78280 11.09112 10.55390 0.021131 0.000411 0.013764
4.67854 6.68392 11.83773 0.005792 -0.004471 -0.005506
4.24995 8.35537 12.30049 -0.016255 0.000861 0.011904
3.88818 7.76140 10.64512 -0.032155 0.003210 -0.002345
9.74363 10.05324 9.57783 0.010587 0.013678 -0.012980
8.46114 10.94373 8.69670 -0.011802 -0.010308 0.018759
8.77643 11.29405 10.42792 -0.000540 -0.003552 -0.003965
3.39839 11.12549 10.14252 -0.013412 -0.019648 -0.000059
4.60219 11.88344 11.23233 0.001282 0.000026 0.011664
4.49885 12.38984 9.51886 0.006600 -0.010598 -0.001567
5.90943 8.11068 11.02936 -0.001992 0.020016 -0.013175
7.83755 9.45318 10.02133 0.006203 -0.033298 0.010171
5.36661 10.53977 9.80294 0.028384 -0.020363 0.020563
-----------------------------------------------------------------------------------
total drift: -0.009140 -0.007122 -0.035110
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.3222383684 eV
energy without entropy= -112.3280362737 energy(sigma->0) = -112.32417100
d Force = 0.2867525E-03[ 0.187E-03, 0.386E-03] d Energy = 0.2735458E-03 0.132E-04
d Force =-0.7303503E+00[-0.727E+00,-0.733E+00] d Ewald =-0.7303508E+00 0.475E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 153( 1) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.1053475E-02 (-0.6234496E-01)
number of electron 53.9999969 magnetization 1.9999991
augmentation part 2.4496848 magnetization 0.0645368
free energy = -0.112321177966E+03 energy without entropy= -0.112326975871E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 153( 2) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.9779369E-03 (-0.1295389E-02)
number of electron 53.9999969 magnetization 1.9999991
augmentation part 2.4505951 magnetization 0.0644802
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9009
0.9009
free energy = -0.112322155903E+03 energy without entropy= -0.112327953808E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 153( 3) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.7732397E-06 (-0.2892999E-04)
number of electron 53.9999969 magnetization 1.9999991
augmentation part 2.4502981 magnetization 0.0644871
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3552
0.8808 1.8295
free energy = -0.112322156676E+03 energy without entropy= -0.112327954581E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 153( 4) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) : 0.3158649E-04 (-0.2076581E-04)
number of electron 53.9999969 magnetization 1.9999991
augmentation part 2.4501885 magnetization 0.0644416
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3092
2.3247 0.9204 0.6824
free energy = -0.112322125090E+03 energy without entropy= -0.112327922995E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 153( 5) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.6672332E-04 (-0.4420775E-05)
number of electron 53.9999969 magnetization 1.9999991
augmentation part 2.4502312 magnetization 0.0644401
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1805
2.3768 0.8519 0.8519 0.6415
free energy = -0.112322191813E+03 energy without entropy= -0.112327989718E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 153( 6) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.2629628E-04 (-0.1233336E-05)
number of electron 53.9999969 magnetization 1.9999991
augmentation part 2.4502907 magnetization 0.0644339
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1872
2.4367 1.0913 1.0913 0.6977 0.6191
free energy = -0.112322218109E+03 energy without entropy= -0.112328016014E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 153( 7) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1955058E-04 (-0.1922025E-06)
number of electron 53.9999969 magnetization 1.9999991
augmentation part 2.4502913 magnetization 0.0644353
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1741
2.4161 1.2023 1.2023 0.8067 0.8067 0.6107
free energy = -0.112322237660E+03 energy without entropy= -0.112328035565E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 153( 8) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.2494520E-04 (-0.9229829E-07)
number of electron 53.9999969 magnetization 1.9999991
augmentation part 2.4502959 magnetization 0.0644347
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2588
2.5386 1.9296 1.0232 1.0232 0.9956 0.6929 0.6087
free energy = -0.112322262605E+03 energy without entropy= -0.112328060510E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 153( 9) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.2183599E-04 (-0.5460234E-07)
number of electron 53.9999969 magnetization 1.9999991
augmentation part 2.4502995 magnetization 0.0644355
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2042
2.5629 1.9941 1.0010 1.0010 0.8915 0.8915 0.6121 0.6792
free energy = -0.112322284441E+03 energy without entropy= -0.112328082346E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 153( 10) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.9561111E-05 (-0.1301215E-07)
number of electron 53.9999969 magnetization 1.9999991
augmentation part 2.4502995 magnetization 0.0644355
free energy = -0.112322294002E+03 energy without entropy= -0.112328091907E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.0358 2 -59.0282 3 -58.9053 4 -59.6802 5 -59.6177
6 -59.7582 7 -42.8157 8 -42.3635 9 -42.3364 10 -41.9451
11 -42.0024 12 -41.9192 13 -41.8704 14 -41.8096 15 -41.9278
16 -42.0006 17 -42.0524 18 -41.9729 19 -80.5004 20 -80.4906
21 -80.5942
E-fermi : -4.3693 XC(G=0): -0.2766 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.6350 1.00000
2 -25.0493 1.00000
3 -24.9945 1.00000
4 -18.9776 1.00000
5 -17.3390 1.00000
6 -16.8240 1.00000
7 -16.5700 1.00000
8 -14.1479 1.00000
9 -13.2381 1.00000
10 -12.0142 1.00000
11 -11.7450 1.00000
12 -11.2884 1.00000
13 -11.1356 1.00000
14 -10.9107 1.00000
15 -10.8466 1.00000
16 -10.7070 1.00000
17 -10.6323 1.00000
18 -10.4544 1.00000
19 -10.3888 1.00000
20 -8.3823 1.00000
21 -7.6887 1.00000
22 -7.4170 1.00000
23 -7.2435 1.00000
24 -7.0414 1.00000
25 -6.9195 1.00000
26 -6.4639 1.00000
27 -5.4740 1.00000
28 -4.5377 1.00000
29 -1.1069 -0.00000
30 -0.5750 -0.00000
31 -0.3466 -0.00000
32 -0.3152 -0.00000
33 -0.0885 -0.00000
34 0.0255 -0.00000
35 0.0856 -0.00000
36 0.1622 -0.00000
37 0.2063 -0.00000
38 0.2343 -0.00000
39 0.2890 -0.00000
40 0.3263 -0.00000
41 0.3492 -0.00000
42 0.3898 -0.00000
43 0.4069 -0.00000
44 0.4843 -0.00000
45 0.5079 -0.00000
46 0.5111 -0.00000
47 0.5665 -0.00000
48 0.5882 -0.00000
49 0.6041 -0.00000
50 0.6339 -0.00000
51 0.6571 -0.00000
52 0.6904 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5215 1.00000
2 -24.9339 1.00000
3 -24.8880 1.00000
4 -18.5810 1.00000
5 -17.3026 1.00000
6 -16.7938 1.00000
7 -16.5426 1.00000
8 -13.6717 1.00000
9 -13.1185 1.00000
10 -11.9429 1.00000
11 -11.6733 1.00000
12 -11.0350 1.00000
13 -10.9723 1.00000
14 -10.8812 1.00000
15 -10.8095 1.00000
16 -10.6869 1.00000
17 -10.6067 1.00000
18 -10.3631 1.00000
19 -10.1348 1.00000
20 -8.0822 1.00000
21 -7.6118 1.00000
22 -7.2754 1.00000
23 -7.1518 1.00000
24 -6.8387 1.00000
25 -6.8140 1.00000
26 -6.4037 1.00000
27 -2.9536 -0.00000
28 -2.8471 -0.00000
29 -0.8210 -0.00000
30 -0.4884 -0.00000
31 -0.2297 -0.00000
32 -0.1902 -0.00000
33 -0.0457 -0.00000
34 0.1164 -0.00000
35 0.1871 -0.00000
36 0.1981 -0.00000
37 0.2816 -0.00000
38 0.2854 -0.00000
39 0.3468 -0.00000
40 0.3923 -0.00000
41 0.4345 -0.00000
42 0.4482 -0.00000
43 0.4873 -0.00000
44 0.5208 -0.00000
45 0.5463 -0.00000
46 0.5684 -0.00000
47 0.6044 -0.00000
48 0.6289 -0.00000
49 0.6564 -0.00000
50 0.6845 -0.00000
51 0.6950 -0.00000
52 0.7283 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.689 27.477 0.000 0.002 0.001 0.000 0.004 0.002
27.477 38.351 0.000 0.003 0.001 0.000 0.005 0.002
0.000 0.000 4.367 0.003 -0.000 8.147 0.005 -0.000
0.002 0.003 0.003 4.369 -0.000 0.005 8.151 -0.000
0.001 0.001 -0.000 -0.000 4.366 -0.000 -0.000 8.145
0.000 0.000 8.147 0.005 -0.000 15.209 0.009 -0.000
0.004 0.005 0.005 8.151 -0.000 0.009 15.217 -0.000
0.002 0.002 -0.000 -0.000 8.145 -0.000 -0.000 15.205
pseudopotential strength for first ion, spin component: 2
19.619 27.381 -0.012 -0.019 -0.001 -0.022 -0.035 -0.002
27.381 38.217 -0.017 -0.026 -0.002 -0.031 -0.049 -0.003
-0.012 -0.017 4.340 -0.005 -0.001 8.096 -0.010 -0.002
-0.019 -0.026 -0.005 4.333 -0.001 -0.010 8.084 -0.002
-0.001 -0.002 -0.001 -0.001 4.342 -0.002 -0.002 8.101
-0.022 -0.031 8.096 -0.010 -0.002 15.115 -0.017 -0.004
-0.035 -0.049 -0.010 8.084 -0.002 -0.017 15.093 -0.003
-0.002 -0.003 -0.002 -0.002 8.101 -0.004 -0.003 15.123
total augmentation occupancy for first ion, spin component: 1
10.226 -5.341 -1.599 -2.553 -0.012 0.579 0.917 -0.005
-5.341 3.113 1.085 1.715 -0.000 -0.346 -0.541 0.008
-1.599 1.085 5.093 -1.100 -0.335 -1.628 0.448 0.147
-2.553 1.715 -1.100 3.383 -0.344 0.448 -0.941 0.130
-0.012 -0.000 -0.335 -0.344 5.397 0.147 0.130 -1.745
0.579 -0.346 -1.628 0.448 0.147 0.551 -0.163 -0.057
0.917 -0.541 0.448 -0.941 0.130 -0.163 0.298 -0.047
-0.005 0.008 0.147 0.130 -1.745 -0.057 -0.047 0.590
total augmentation occupancy for first ion, spin component: 2
0.600 -0.401 -0.011 -0.034 -0.007 -0.013 -0.019 -0.000
-0.401 0.367 0.155 0.278 0.026 -0.008 -0.015 -0.002
-0.011 0.155 0.258 0.249 0.020 -0.054 -0.008 0.001
-0.034 0.278 0.249 0.540 0.032 -0.009 -0.060 0.001
-0.007 0.026 0.020 0.032 0.117 0.001 -0.000 -0.047
-0.013 -0.008 -0.054 -0.009 0.001 0.017 -0.004 -0.001
-0.019 -0.015 -0.008 -0.060 -0.000 -0.004 0.010 -0.001
-0.000 -0.002 0.001 0.001 -0.047 -0.001 -0.001 0.018
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1592.05278 1407.16273 247.74179 174.26459 -417.02730 -292.41067
Hartree 2096.77828 1949.90714 1109.75064 95.51550 -333.82098 -235.92296
E(xc) -214.38420 -214.25811 -215.10161 0.34789 -0.02342 0.08808
Local -4243.64036 -3912.92016 -1942.89481 -260.10761 746.71795 524.93783
n-local -86.67663 -90.43866 -95.71825 0.98783 -1.77130 -3.76006
augment 13.45299 14.25559 16.00746 -0.31156 0.35377 1.02869
Kinetic 838.59394 842.11624 875.94420 -10.59714 5.65243 5.90547
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.8790630 -3.2310922 -3.3264410 0.0994987 0.0811520 -0.1336286
in kB -0.3843975 -0.4313986 -0.4441290 0.0132845 0.0108350 -0.0178414
external PRESSURE = -0.4199750 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.286E+02 -.547E+02 -.127E+03 0.286E+02 0.555E+02 0.127E+03 0.188E-01 -.752E+00 -.761E+00 -.633E-03 -.100E-02 -.793E-03
0.483E+02 0.116E+03 0.107E+02 -.482E+02 -.119E+03 -.939E+01 -.130E+00 0.287E+01 -.136E+01 0.216E-03 0.215E-03 -.765E-04
-.297E+02 -.790E+02 -.276E+02 0.302E+02 0.804E+02 0.278E+02 -.534E+00 -.150E+01 -.197E+00 0.103E-03 0.143E-03 -.195E-03
0.155E+03 0.113E+03 -.774E+02 -.161E+03 -.116E+03 0.794E+02 0.612E+01 0.236E+01 -.194E+01 -.513E-03 -.655E-03 -.747E-03
-.172E+03 -.109E+03 0.557E+02 0.177E+03 0.114E+03 -.578E+02 -.458E+01 -.475E+01 0.204E+01 -.312E-03 -.103E-02 -.467E-03
0.139E+03 -.155E+03 -.185E+02 -.143E+03 0.159E+03 0.201E+02 0.465E+01 -.480E+01 -.162E+01 -.515E-03 -.109E-02 -.618E-03
0.348E+02 0.244E+02 0.390E+02 -.382E+02 -.264E+02 -.432E+02 0.343E+01 0.203E+01 0.421E+01 0.576E-04 0.461E-04 -.324E-05
0.539E+01 -.522E+02 0.262E+02 -.602E+01 0.568E+02 -.291E+02 0.611E+00 -.461E+01 0.286E+01 0.290E-04 0.381E-04 -.251E-04
-.301E+02 -.944E+01 -.468E+02 0.333E+02 0.979E+01 0.515E+02 -.317E+01 -.347E+00 -.464E+01 0.250E-04 0.327E-04 -.417E-04
0.132E+02 0.752E+02 -.304E+02 -.129E+02 -.806E+02 0.323E+02 -.330E+00 0.537E+01 -.187E+01 -.761E-04 -.460E-04 -.190E-03
0.413E+02 -.171E+02 -.636E+02 -.432E+02 0.203E+02 0.678E+02 0.184E+01 -.316E+01 -.419E+01 -.908E-04 -.203E-03 -.229E-03
0.640E+02 0.199E+02 0.385E+02 -.678E+02 -.197E+02 -.428E+02 0.369E+01 -.208E+00 0.423E+01 -.258E-04 -.103E-03 -.160E-03
-.804E+02 0.144E+02 0.121E+02 0.856E+02 -.166E+02 -.125E+02 -.519E+01 0.229E+01 0.477E+00 -.117E-03 -.182E-03 -.111E-03
-.113E+02 -.387E+02 0.669E+02 0.987E+01 0.409E+02 -.717E+02 0.143E+01 -.226E+01 0.491E+01 -.827E-04 -.270E-03 -.767E-04
-.309E+02 -.608E+02 -.384E+02 0.312E+02 0.649E+02 0.422E+02 -.236E+00 -.404E+01 -.382E+01 -.388E-04 -.197E-03 -.117E-03
0.784E+02 0.174E+01 0.417E+01 -.837E+02 -.382E+01 -.450E+01 0.522E+01 0.206E+01 0.324E+00 0.396E-04 -.241E-03 -.140E-03
0.966E+01 -.457E+02 -.629E+02 -.879E+01 0.475E+02 0.681E+02 -.872E+00 -.184E+01 -.520E+01 -.140E-03 -.221E-03 -.231E-03
0.132E+02 -.695E+02 0.393E+02 -.128E+02 0.738E+02 -.428E+02 -.373E+00 -.439E+01 0.349E+01 -.131E-03 -.312E-03 -.238E-04
-.850E+02 0.190E+03 -.365E+02 0.112E+03 -.211E+03 0.291E+02 -.266E+02 0.210E+02 0.732E+01 -.660E-03 -.118E-02 -.137E-02
-.150E+03 0.134E+03 0.362E+02 0.155E+03 -.168E+03 -.416E+02 -.503E+01 0.339E+02 0.544E+01 -.990E-03 -.175E-02 -.175E-02
0.437E+02 -.471E+02 0.160E+03 -.368E+02 0.372E+02 -.190E+03 -.692E+01 0.994E+01 0.299E+02 -.247E-02 -.229E-02 -.115E-02
-----------------------------------------------------------------------------------------------
0.269E+02 -.492E+02 -.396E+02 0.426E-13 -.284E-13 0.000E+00 -.269E+02 0.492E+02 0.396E+02 -.632E-02 -.103E-01 -.851E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.39520 9.66813 10.78240 -0.047516 0.046936 0.026583
23.60126 9.89157 9.28737 -0.015452 0.053114 -0.018327
24.16332 11.01610 9.65338 -0.009593 -0.036194 0.016121
4.60940 7.71897 11.47495 0.035066 0.071087 -0.017560
8.74031 10.49782 9.66500 -0.014864 0.072682 -0.056385
4.42344 11.52951 10.20293 0.017969 0.075709 -0.000154
22.95785 9.52476 8.49130 0.004010 -0.022493 -0.004377
24.04324 11.94869 9.08083 -0.018472 0.000943 -0.026472
24.78215 11.09106 10.55285 0.036950 0.002770 0.039358
4.67395 6.68348 11.83507 0.010192 -0.019040 0.004219
4.25026 8.35632 12.30088 -0.019068 -0.010901 0.014225
3.88626 7.76514 10.64568 -0.039672 0.001246 -0.012378
9.74186 10.05581 9.57337 0.024197 0.007605 -0.008631
8.45496 10.94420 8.69662 -0.004286 -0.026753 0.051519
8.77507 11.29520 10.42724 0.006576 -0.006751 -0.007097
3.40320 11.12049 10.14193 -0.020318 -0.026621 -0.003588
4.60321 11.88311 11.23238 -0.000363 -0.008451 -0.004847
4.49903 12.38979 9.51831 0.004104 -0.050212 0.024545
5.90799 8.10970 11.02972 -0.003384 -0.008002 -0.022453
7.83928 9.45350 10.02517 0.016899 -0.080949 0.001163
5.37419 10.54274 9.80358 0.037026 -0.035725 0.004535
-----------------------------------------------------------------------------------
total drift: -0.004932 -0.004096 -0.030854
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.3222940020 eV
energy without entropy= -112.3280919074 energy(sigma->0) = -112.32422664
d Force = 0.3222118E-04[-0.311E-03, 0.375E-03] d Energy = 0.5563359E-04-0.234E-04
d Force =-0.1441906E+01[-0.143E+01,-0.145E+01] d Ewald =-0.1441909E+01 0.325E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 154( 1) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.1401805E-03 (-0.1289466E-01)
number of electron 53.9999968 magnetization 1.9999991
augmentation part 2.4500589 magnetization 0.0645064
free energy = -0.112322144260E+03 energy without entropy= -0.112327942166E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 154( 2) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.1952700E-03 (-0.2757014E-03)
number of electron 53.9999968 magnetization 1.9999991
augmentation part 2.4497474 magnetization 0.0645330
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8579
0.8579
free energy = -0.112322339530E+03 energy without entropy= -0.112328137436E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 154( 3) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.2058291E-04 (-0.5929782E-05)
number of electron 53.9999968 magnetization 1.9999991
augmentation part 2.4498362 magnetization 0.0645346
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2504
0.8499 1.6508
free energy = -0.112322360113E+03 energy without entropy= -0.112328158019E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 154( 4) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.1208919E-04 (-0.4042109E-05)
number of electron 53.9999968 magnetization 1.9999991
augmentation part 2.4498567 magnetization 0.0645558
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2913
2.3079 0.9232 0.6428
free energy = -0.112322372202E+03 energy without entropy= -0.112328170108E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 154( 5) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.2018915E-04 (-0.8653223E-06)
number of electron 53.9999968 magnetization 1.9999991
augmentation part 2.4498491 magnetization 0.0645563
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1686
2.3537 0.8512 0.8512 0.6181
free energy = -0.112322392392E+03 energy without entropy= -0.112328190297E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 154( 6) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.5353060E-05 (-0.2422158E-06)
number of electron 53.9999968 magnetization 1.9999991
augmentation part 2.4498491 magnetization 0.0645563
free energy = -0.112322397745E+03 energy without entropy= -0.112328195650E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.0369 2 -59.0272 3 -58.9058 4 -59.6786 5 -59.6171
6 -59.7585 7 -42.8136 8 -42.3609 9 -42.3349 10 -41.9403
11 -42.0020 12 -41.9164 13 -41.8685 14 -41.8160 15 -41.9296
16 -42.0012 17 -42.0576 18 -41.9805 19 -80.4984 20 -80.4874
21 -80.5936
E-fermi : -4.3739 XC(G=0): -0.2824 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.6303 1.00000
2 -25.0459 1.00000
3 -24.9888 1.00000
4 -18.9792 1.00000
5 -17.3376 1.00000
6 -16.8253 1.00000
7 -16.5684 1.00000
8 -14.1444 1.00000
9 -13.2363 1.00000
10 -12.0119 1.00000
11 -11.7411 1.00000
12 -11.2870 1.00000
13 -11.1345 1.00000
14 -10.9106 1.00000
15 -10.8443 1.00000
16 -10.7053 1.00000
17 -10.6339 1.00000
18 -10.4579 1.00000
19 -10.3836 1.00000
20 -8.3841 1.00000
21 -7.6875 1.00000
22 -7.4185 1.00000
23 -7.2416 1.00000
24 -7.0430 1.00000
25 -6.9201 1.00000
26 -6.4619 1.00000
27 -5.4681 1.00000
28 -4.5423 1.00000
29 -1.1042 -0.00000
30 -0.5772 -0.00000
31 -0.3473 -0.00000
32 -0.3095 -0.00000
33 -0.0941 -0.00000
34 0.0209 -0.00000
35 0.0817 -0.00000
36 0.1679 -0.00000
37 0.1941 -0.00000
38 0.2239 -0.00000
39 0.2884 -0.00000
40 0.3200 -0.00000
41 0.3558 -0.00000
42 0.3903 -0.00000
43 0.4094 -0.00000
44 0.4797 -0.00000
45 0.5139 -0.00000
46 0.5146 -0.00000
47 0.5573 -0.00000
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spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -24.9303 1.00000
3 -24.8823 1.00000
4 -18.5824 1.00000
5 -17.3013 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
19.689 27.477 0.000 0.002 0.001 0.000 0.004 0.002
27.477 38.351 0.000 0.003 0.001 0.000 0.005 0.002
0.000 0.000 4.367 0.003 -0.000 8.147 0.005 -0.000
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0.001 0.001 -0.000 -0.000 4.366 -0.000 -0.000 8.145
0.000 0.000 8.147 0.005 -0.000 15.209 0.009 -0.000
0.004 0.005 0.005 8.151 -0.000 0.009 15.217 -0.000
0.002 0.002 -0.000 -0.000 8.145 -0.000 -0.000 15.205
pseudopotential strength for first ion, spin component: 2
19.619 27.380 -0.012 -0.019 -0.001 -0.022 -0.035 -0.002
27.380 38.217 -0.017 -0.026 -0.002 -0.031 -0.049 -0.003
-0.012 -0.017 4.339 -0.005 -0.001 8.096 -0.010 -0.002
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-0.001 -0.002 -0.001 -0.001 4.342 -0.002 -0.002 8.100
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total augmentation occupancy for first ion, spin component: 1
10.211 -5.332 -1.600 -2.550 -0.020 0.580 0.916 -0.002
-5.332 3.107 1.086 1.713 0.005 -0.347 -0.540 0.006
-1.600 1.086 5.085 -1.097 -0.339 -1.625 0.447 0.148
-2.550 1.713 -1.097 3.380 -0.340 0.447 -0.940 0.128
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0.580 -0.347 -1.625 0.447 0.148 0.550 -0.163 -0.058
0.916 -0.540 0.447 -0.940 0.128 -0.163 0.298 -0.047
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total augmentation occupancy for first ion, spin component: 2
0.599 -0.400 -0.011 -0.034 -0.007 -0.013 -0.018 -0.000
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1591.48191 1406.84800 247.97731 173.94803 -416.34728 -291.90372
Hartree 2096.41909 1949.68485 1109.76702 95.26292 -333.53050 -235.73493
E(xc) -214.37718 -214.25203 -215.09435 0.34839 -0.02223 0.08897
Local -4242.75288 -3912.38487 -1943.10666 -259.52148 745.81227 524.28948
n-local -86.67318 -90.42419 -95.71081 0.98151 -1.75642 -3.74744
augment 13.45086 14.24943 16.00429 -0.31113 0.34881 1.02631
Kinetic 838.57179 842.11111 875.88480 -10.59600 5.56569 5.84497
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9354493 -3.2235501 -3.3342620 0.1122399 0.0703289 -0.1363599
in kB -0.3919259 -0.4303916 -0.4451732 0.0149857 0.0093900 -0.0182061
external PRESSURE = -0.4224969 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.288E+02 -.550E+02 -.126E+03 0.287E+02 0.558E+02 0.127E+03 0.333E-01 -.752E+00 -.769E+00 0.390E-03 0.597E-04 0.719E-03
0.484E+02 0.116E+03 0.109E+02 -.483E+02 -.119E+03 -.957E+01 -.139E+00 0.286E+01 -.137E+01 0.161E-03 0.493E-03 -.179E-03
-.298E+02 -.790E+02 -.277E+02 0.303E+02 0.805E+02 0.280E+02 -.536E+00 -.149E+01 -.205E+00 -.231E-03 -.390E-03 -.575E-03
0.155E+03 0.113E+03 -.775E+02 -.161E+03 -.116E+03 0.794E+02 0.611E+01 0.236E+01 -.194E+01 0.274E-03 -.287E-03 0.865E-03
-.172E+03 -.109E+03 0.554E+02 0.177E+03 0.114E+03 -.575E+02 -.457E+01 -.475E+01 0.204E+01 0.108E-02 0.137E-03 0.562E-04
0.138E+03 -.155E+03 -.186E+02 -.143E+03 0.160E+03 0.202E+02 0.464E+01 -.482E+01 -.162E+01 -.993E-03 0.148E-02 0.344E-04
0.348E+02 0.244E+02 0.390E+02 -.382E+02 -.265E+02 -.432E+02 0.343E+01 0.203E+01 0.420E+01 -.291E-04 0.337E-04 -.623E-04
0.541E+01 -.521E+02 0.263E+02 -.603E+01 0.567E+02 -.291E+02 0.614E+00 -.460E+01 0.286E+01 -.383E-04 -.614E-04 -.707E-04
-.301E+02 -.944E+01 -.468E+02 0.333E+02 0.979E+01 0.515E+02 -.317E+01 -.347E+00 -.463E+01 0.417E-04 -.450E-04 0.407E-04
0.132E+02 0.752E+02 -.305E+02 -.128E+02 -.806E+02 0.324E+02 -.336E+00 0.537E+01 -.187E+01 0.294E-04 -.607E-04 0.109E-03
0.414E+02 -.171E+02 -.636E+02 -.432E+02 0.202E+02 0.678E+02 0.185E+01 -.316E+01 -.419E+01 0.698E-04 0.954E-04 0.256E-03
0.640E+02 0.201E+02 0.385E+02 -.677E+02 -.199E+02 -.428E+02 0.369E+01 -.199E+00 0.423E+01 -.880E-04 -.248E-04 -.128E-04
-.804E+02 0.144E+02 0.119E+02 0.856E+02 -.167E+02 -.124E+02 -.518E+01 0.229E+01 0.466E+00 -.257E-04 0.126E-03 0.545E-04
-.114E+02 -.387E+02 0.669E+02 0.995E+01 0.409E+02 -.717E+02 0.142E+01 -.226E+01 0.492E+01 0.702E-04 0.680E-04 0.250E-04
-.309E+02 -.608E+02 -.384E+02 0.311E+02 0.648E+02 0.422E+02 -.236E+00 -.404E+01 -.382E+01 0.180E-03 0.137E-04 -.158E-04
0.784E+02 0.166E+01 0.415E+01 -.837E+02 -.373E+01 -.448E+01 0.522E+01 0.205E+01 0.324E+00 0.189E-03 0.328E-03 0.544E-04
0.959E+01 -.457E+02 -.629E+02 -.871E+01 0.475E+02 0.681E+02 -.879E+00 -.183E+01 -.520E+01 -.203E-03 0.164E-03 -.223E-03
0.131E+02 -.695E+02 0.393E+02 -.127E+02 0.739E+02 -.428E+02 -.381E+00 -.440E+01 0.350E+01 -.149E-03 -.717E-04 0.290E-03
-.852E+02 0.190E+03 -.365E+02 0.112E+03 -.211E+03 0.292E+02 -.266E+02 0.210E+02 0.733E+01 0.178E-02 0.900E-03 0.640E-03
-.150E+03 0.134E+03 0.366E+02 0.155E+03 -.168E+03 -.421E+02 -.498E+01 0.339E+02 0.550E+01 0.526E-03 -.273E-03 -.348E-02
0.441E+02 -.467E+02 0.160E+03 -.373E+02 0.367E+02 -.190E+03 -.678E+01 0.100E+02 0.299E+02 -.813E-02 -.141E-02 -.954E-03
-----------------------------------------------------------------------------------------------
0.268E+02 -.492E+02 -.397E+02 0.355E-13 0.142E-13 0.000E+00 -.268E+02 0.492E+02 0.397E+02 -.509E-02 0.127E-02 -.243E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.39444 9.66940 10.78183 -0.037614 0.030897 0.013116
23.60129 9.89237 9.28665 -0.033755 0.017284 -0.028111
24.16357 11.01603 9.65342 0.000815 -0.007890 0.020879
4.61031 7.71899 11.47496 0.032446 0.054301 -0.017170
8.74116 10.49771 9.66497 -0.009956 0.049444 -0.038399
4.42188 11.53051 10.20313 0.020978 0.043948 -0.000946
22.95729 9.52446 8.49099 0.014592 -0.013160 0.005768
24.04304 11.94846 9.08030 -0.014264 -0.000051 -0.019658
24.78244 11.09109 10.55332 0.029788 0.001619 0.027804
4.67603 6.68368 11.83628 0.007970 -0.012513 -0.000370
4.25012 8.35589 12.30070 -0.017857 -0.005646 0.013083
3.88713 7.76344 10.64543 -0.036580 0.002101 -0.008161
9.74266 10.05464 9.57539 0.017941 0.010251 -0.010647
8.45776 10.94399 8.69666 -0.007835 -0.019488 0.036629
8.77569 11.29468 10.42755 0.003227 -0.005516 -0.005887
3.40102 11.12275 10.14220 -0.017534 -0.023709 -0.002037
4.60275 11.88326 11.23236 0.000014 -0.004632 0.002192
4.49895 12.38981 9.51856 0.004876 -0.032771 0.013089
5.90864 8.11015 11.02956 -0.003409 0.004543 -0.018735
7.83850 9.45335 10.02343 0.012279 -0.060361 0.006978
5.37075 10.54139 9.80329 0.033877 -0.028650 0.010582
-----------------------------------------------------------------------------------
total drift: -0.004146 -0.003412 -0.030670
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.3223977446 eV
energy without entropy= -112.3281956500 energy(sigma->0) = -112.32433038
d Force = 0.6930655E-04[-0.206E-05, 0.141E-03] d Energy = 0.1037426E-03-0.344E-04
d Force = 0.6500729E+00[ 0.653E+00, 0.647E+00] d Ewald = 0.6500732E+00-0.309E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 155( 1) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.1632424E-03 (-0.5430045E-02)
number of electron 53.9999969 magnetization 1.9999991
augmentation part 2.4496471 magnetization 0.0645448
free energy = -0.112322555634E+03 energy without entropy= -0.112328353539E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 155( 2) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.1024217E-03 (-0.1194390E-03)
number of electron 53.9999969 magnetization 1.9999991
augmentation part 2.4498575 magnetization 0.0645320
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8741
0.8741
free energy = -0.112322658056E+03 energy without entropy= -0.112328455961E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 155( 3) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) : 0.1618782E-05 (-0.2232782E-05)
number of electron 53.9999969 magnetization 1.9999991
augmentation part 2.4498575 magnetization 0.0645320
free energy = -0.112322656437E+03 energy without entropy= -0.112328454342E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.0360 2 -59.0273 3 -58.9064 4 -59.6795 5 -59.6165
6 -59.7590 7 -42.8193 8 -42.3597 9 -42.3351 10 -41.9350
11 -42.0020 12 -41.9149 13 -41.8650 14 -41.8223 15 -41.9308
16 -41.9949 17 -42.0572 18 -41.9828 19 -80.4996 20 -80.4857
21 -80.5967
E-fermi : -4.3725 XC(G=0): -0.2863 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.6317 1.00000
2 -25.0475 1.00000
3 -24.9885 1.00000
4 -18.9775 1.00000
5 -17.3376 1.00000
6 -16.8259 1.00000
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8 -14.1475 1.00000
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10 -12.0130 1.00000
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15 -10.8439 1.00000
16 -10.7039 1.00000
17 -10.6348 1.00000
18 -10.4576 1.00000
19 -10.3823 1.00000
20 -8.3846 1.00000
21 -7.6884 1.00000
22 -7.4198 1.00000
23 -7.2421 1.00000
24 -7.0418 1.00000
25 -6.9208 1.00000
26 -6.4630 1.00000
27 -5.4697 1.00000
28 -4.5409 1.00000
29 -1.1063 -0.00000
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31 -0.3503 -0.00000
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34 0.0182 -0.00000
35 0.0798 -0.00000
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42 0.3882 -0.00000
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48 0.5671 -0.00000
49 0.6007 -0.00000
50 0.6168 -0.00000
51 0.6692 -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 -25.5181 1.00000
2 -24.9318 1.00000
3 -24.8822 1.00000
4 -18.5805 1.00000
5 -17.3013 1.00000
6 -16.7958 1.00000
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8 -13.6714 1.00000
9 -13.1169 1.00000
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11 -11.6695 1.00000
12 -11.0342 1.00000
13 -10.9706 1.00000
14 -10.8814 1.00000
15 -10.8063 1.00000
16 -10.6840 1.00000
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20 -8.0840 1.00000
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24 -6.8392 1.00000
25 -6.8150 1.00000
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50 0.6787 -0.00000
51 0.6963 -0.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.689 27.477 0.000 0.002 0.001 0.000 0.004 0.002
27.477 38.351 0.000 0.003 0.001 0.000 0.005 0.002
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0.001 0.001 -0.000 -0.000 4.366 -0.000 -0.000 8.145
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0.002 0.002 -0.000 -0.000 8.145 -0.000 -0.000 15.205
pseudopotential strength for first ion, spin component: 2
19.619 27.380 -0.012 -0.019 -0.001 -0.022 -0.035 -0.002
27.380 38.217 -0.016 -0.026 -0.002 -0.031 -0.049 -0.003
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total augmentation occupancy for first ion, spin component: 1
10.219 -5.337 -1.595 -2.554 -0.024 0.578 0.917 0.000
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-1.595 1.083 5.091 -1.100 -0.339 -1.628 0.448 0.148
-2.554 1.716 -1.100 3.383 -0.337 0.448 -0.941 0.127
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0.578 -0.346 -1.628 0.448 0.148 0.550 -0.163 -0.058
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0.000 0.005 0.148 0.127 -1.743 -0.058 -0.046 0.589
total augmentation occupancy for first ion, spin component: 2
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-0.000 -0.002 0.001 0.001 -0.047 -0.001 -0.001 0.018
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1591.53884 1407.06053 248.00791 173.99011 -416.74806 -292.06652
Hartree 2096.54809 1949.87622 1109.74517 95.38051 -333.68940 -235.87525
E(xc) -214.37744 -214.25225 -215.09485 0.34841 -0.02267 0.08800
Local -4242.95648 -3912.80109 -1943.09424 -259.69901 746.33234 524.58674
n-local -86.66937 -90.41136 -95.70383 0.97581 -1.76594 -3.74476
augment 13.45242 14.24992 16.00440 -0.31004 0.35174 1.02701
Kinetic 838.58344 842.08878 875.88710 -10.58046 5.60315 5.86817
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9363492 -3.2450973 -3.3041873 0.1053155 0.0611597 -0.1166029
in kB -0.3920460 -0.4332684 -0.4411578 0.0140612 0.0081657 -0.0155682
external PRESSURE = -0.4221574 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.288E+02 -.548E+02 -.127E+03 0.287E+02 0.556E+02 0.127E+03 0.556E-01 -.765E+00 -.749E+00 -.295E-02 -.309E-02 0.158E-02
0.484E+02 0.116E+03 0.108E+02 -.482E+02 -.118E+03 -.947E+01 -.128E+00 0.287E+01 -.136E+01 0.300E-02 0.127E-02 0.209E-03
-.298E+02 -.790E+02 -.277E+02 0.303E+02 0.804E+02 0.279E+02 -.538E+00 -.149E+01 -.206E+00 -.883E-04 -.252E-02 -.327E-02
0.155E+03 0.113E+03 -.775E+02 -.161E+03 -.116E+03 0.794E+02 0.611E+01 0.235E+01 -.194E+01 0.350E-02 -.408E-02 0.743E-03
-.172E+03 -.109E+03 0.555E+02 0.176E+03 0.114E+03 -.576E+02 -.456E+01 -.476E+01 0.205E+01 0.893E-02 -.270E-02 0.239E-02
0.138E+03 -.155E+03 -.185E+02 -.143E+03 0.159E+03 0.201E+02 0.463E+01 -.482E+01 -.161E+01 -.128E-01 0.413E-02 -.204E-03
0.348E+02 0.244E+02 0.390E+02 -.382E+02 -.265E+02 -.432E+02 0.343E+01 0.204E+01 0.421E+01 -.135E-03 -.880E-04 -.431E-03
0.540E+01 -.521E+02 0.263E+02 -.603E+01 0.567E+02 -.291E+02 0.613E+00 -.460E+01 0.286E+01 0.108E-03 -.214E-03 -.387E-03
-.301E+02 -.944E+01 -.468E+02 0.333E+02 0.979E+01 0.515E+02 -.317E+01 -.347E+00 -.463E+01 0.261E-03 -.120E-03 0.464E-06
0.132E+02 0.752E+02 -.304E+02 -.129E+02 -.805E+02 0.323E+02 -.331E+00 0.536E+01 -.186E+01 0.132E-02 0.534E-03 0.280E-03
0.414E+02 -.171E+02 -.636E+02 -.432E+02 0.202E+02 0.678E+02 0.185E+01 -.315E+01 -.419E+01 0.399E-03 -.283E-03 0.105E-03
0.640E+02 0.200E+02 0.385E+02 -.677E+02 -.198E+02 -.427E+02 0.369E+01 -.201E+00 0.423E+01 0.880E-03 -.700E-03 -.539E-03
-.804E+02 0.144E+02 0.120E+02 0.856E+02 -.167E+02 -.125E+02 -.518E+01 0.229E+01 0.470E+00 0.536E-03 -.218E-03 0.104E-02
-.113E+02 -.387E+02 0.669E+02 0.988E+01 0.409E+02 -.718E+02 0.143E+01 -.226E+01 0.492E+01 0.201E-02 0.356E-03 -.143E-02
-.309E+02 -.608E+02 -.384E+02 0.312E+02 0.648E+02 0.422E+02 -.237E+00 -.404E+01 -.382E+01 0.147E-02 -.609E-04 0.690E-03
0.784E+02 0.171E+01 0.416E+01 -.836E+02 -.379E+01 -.449E+01 0.521E+01 0.206E+01 0.323E+00 -.617E-04 0.287E-02 0.225E-03
0.964E+01 -.457E+02 -.629E+02 -.877E+01 0.475E+02 0.681E+02 -.874E+00 -.184E+01 -.520E+01 -.239E-02 0.483E-03 -.131E-02
0.131E+02 -.695E+02 0.394E+02 -.127E+02 0.739E+02 -.428E+02 -.375E+00 -.440E+01 0.350E+01 -.212E-02 -.261E-03 0.953E-03
-.851E+02 0.190E+03 -.365E+02 0.112E+03 -.211E+03 0.291E+02 -.266E+02 0.210E+02 0.735E+01 0.914E-02 0.137E-02 0.602E-03
-.150E+03 0.134E+03 0.363E+02 0.155E+03 -.168E+03 -.418E+02 -.503E+01 0.339E+02 0.546E+01 -.132E-01 0.103E-01 -.269E-01
0.440E+02 -.471E+02 0.160E+03 -.371E+02 0.371E+02 -.190E+03 -.682E+01 0.997E+01 0.299E+02 -.670E-01 -.504E-02 -.109E-01
-----------------------------------------------------------------------------------------------
0.269E+02 -.491E+02 -.397E+02 0.426E-13 -.639E-13 -.284E-13 -.268E+02 0.491E+02 0.397E+02 -.692E-01 0.195E-02 -.365E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.39454 9.66894 10.78228 -0.022236 0.029634 0.019986
23.60096 9.89206 9.28681 -0.011367 0.043435 -0.008793
24.16343 11.01600 9.65359 -0.006197 -0.020116 0.014053
4.61008 7.71948 11.47479 0.017415 0.037795 -0.013748
8.74057 10.49823 9.66463 -0.004670 0.031467 -0.025358
4.42298 11.53033 10.20300 0.006861 0.027700 0.003612
22.95775 9.52452 8.49123 0.000875 -0.021065 -0.009117
24.04303 11.94859 9.08043 -0.014537 -0.004753 -0.018011
24.78254 11.09109 10.55330 0.029089 0.000962 0.028735
4.67489 6.68345 11.83557 0.008423 -0.000223 -0.002938
4.25004 8.35609 12.30093 -0.015940 -0.006557 0.012556
3.88629 7.76445 10.64550 -0.031059 0.003105 -0.004713
9.74236 10.05541 9.57412 0.012233 0.014436 -0.010112
8.45605 10.94394 8.69697 -0.012879 -0.014215 0.025207
8.77536 11.29493 10.42732 0.003686 -0.002837 -0.004970
3.40213 11.12121 10.14203 -0.004262 -0.018110 -0.002197
4.60302 11.88313 11.23239 0.002061 -0.004852 0.001206
4.49904 12.38950 9.51854 0.007861 -0.029051 0.008409
5.90823 8.10993 11.02948 0.001129 0.003057 -0.021009
7.83907 9.45289 10.02451 0.013696 -0.054433 0.002973
5.37307 10.54192 9.80356 0.019819 -0.015379 0.004230
-----------------------------------------------------------------------------------
total drift: -0.005819 -0.002671 -0.033107
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.3226564369 eV
energy without entropy= -112.3284543422 energy(sigma->0) = -112.32458907
d Force = 0.2518084E-03[ 0.213E-03, 0.291E-03] d Energy = 0.2586923E-03-0.688E-05
d Force =-0.3000608E+00[-0.299E+00,-0.301E+00] d Ewald =-0.3000607E+00-0.664E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000259 1 .order -0.000252 -0.000291 -0.000213
(g-gl).g = 0.122E-02 g.g = 0.153E-02 gl.gl = 0.173E-02
g(Force) = 0.153E-02 g(Stress)= 0.000E+00 ortho = 0.901E-05
gamma = 0.70221
trial = 0.18950
opt step = 0.71029 (harmonic = 0.71029) maximal distance =0.00866367
next E = -112.322942 (d E = -0.00054)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 156( 1) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) : 0.4578210E-03 (-0.4074426E-01)
number of electron 53.9999972 magnetization 1.9999991
augmentation part 2.4492747 magnetization 0.0644902
free energy = -0.112322200235E+03 energy without entropy= -0.112327998140E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 156( 2) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.7050286E-03 (-0.8855014E-03)
number of electron 53.9999972 magnetization 1.9999991
augmentation part 2.4499053 magnetization 0.0644505
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9078
0.9078
free energy = -0.112322905263E+03 energy without entropy= -0.112328703169E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 156( 3) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) : 0.2712345E-04 (-0.1757362E-04)
number of electron 53.9999972 magnetization 1.9999991
augmentation part 2.4498198 magnetization 0.0644510
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3601
0.9193 1.8010
free energy = -0.112322878140E+03 energy without entropy= -0.112328676045E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 156( 4) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) : 0.1056482E-04 (-0.1362264E-04)
number of electron 53.9999972 magnetization 1.9999991
augmentation part 2.4496575 magnetization 0.0644352
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3041
2.2743 0.9419 0.6962
free energy = -0.112322867575E+03 energy without entropy= -0.112328665480E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 156( 5) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.2097687E-04 (-0.3396765E-05)
number of electron 53.9999972 magnetization 1.9999991
augmentation part 2.4496880 magnetization 0.0644257
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2068
2.3659 0.8952 0.8952 0.6708
free energy = -0.112322888552E+03 energy without entropy= -0.112328686457E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 156( 6) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.7602198E-05 (-0.5567369E-06)
number of electron 53.9999972 magnetization 1.9999991
augmentation part 2.4496880 magnetization 0.0644257
free energy = -0.112322896154E+03 energy without entropy= -0.112328694059E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.0308 2 -59.0281 3 -58.9086 4 -59.6817 5 -59.6129
6 -59.7671 7 -42.8333 8 -42.3572 9 -42.3349 10 -41.9240
11 -41.9983 12 -41.9070 13 -41.8604 14 -41.8326 15 -41.9322
16 -41.9902 17 -42.0611 18 -41.9958 19 -80.5036 20 -80.4774
21 -80.6033
E-fermi : -4.3672 XC(G=0): -0.2789 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.6347 1.00000
2 -25.0531 1.00000
3 -24.9847 1.00000
4 -18.9736 1.00000
5 -17.3376 1.00000
6 -16.8298 1.00000
7 -16.5657 1.00000
8 -14.1554 1.00000
9 -13.2375 1.00000
10 -12.0168 1.00000
11 -11.7398 1.00000
12 -11.2857 1.00000
13 -11.1365 1.00000
14 -10.9119 1.00000
15 -10.8431 1.00000
16 -10.7018 1.00000
17 -10.6364 1.00000
18 -10.4568 1.00000
19 -10.3781 1.00000
20 -8.3861 1.00000
21 -7.6907 1.00000
22 -7.4242 1.00000
23 -7.2412 1.00000
24 -7.0388 1.00000
25 -6.9223 1.00000
26 -6.4655 1.00000
27 -5.4745 1.00000
28 -4.5356 1.00000
29 -1.1117 -0.00000
30 -0.5791 -0.00000
31 -0.3528 -0.00000
32 -0.3131 -0.00000
33 -0.0879 -0.00000
34 0.0234 -0.00000
35 0.0884 -0.00000
36 0.1669 -0.00000
37 0.2055 -0.00000
38 0.2353 -0.00000
39 0.2917 -0.00000
40 0.3270 -0.00000
41 0.3504 -0.00000
42 0.3978 -0.00000
43 0.4030 -0.00000
44 0.4873 -0.00000
45 0.5049 -0.00000
46 0.5162 -0.00000
47 0.5693 -0.00000
48 0.5867 -0.00000
49 0.6056 -0.00000
50 0.6326 -0.00000
51 0.6668 -0.00000
52 0.6859 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5211 1.00000
2 -24.9375 1.00000
3 -24.8789 1.00000
4 -18.5762 1.00000
5 -17.3013 1.00000
6 -16.7998 1.00000
7 -16.5383 1.00000
8 -13.6795 1.00000
9 -13.1179 1.00000
10 -11.9458 1.00000
11 -11.6683 1.00000
12 -11.0357 1.00000
13 -10.9700 1.00000
14 -10.8832 1.00000
15 -10.8049 1.00000
16 -10.6819 1.00000
17 -10.6114 1.00000
18 -10.3523 1.00000
19 -10.1374 1.00000
20 -8.0862 1.00000
21 -7.6138 1.00000
22 -7.2828 1.00000
23 -7.1499 1.00000
24 -6.8361 1.00000
25 -6.8167 1.00000
26 -6.4049 1.00000
27 -2.9534 -0.00000
28 -2.8441 -0.00000
29 -0.8259 -0.00000
30 -0.4916 -0.00000
31 -0.2345 -0.00000
32 -0.1888 -0.00000
33 -0.0467 -0.00000
34 0.1121 -0.00000
35 0.1817 -0.00000
36 0.1926 -0.00000
37 0.2742 -0.00000
38 0.2860 -0.00000
39 0.3462 -0.00000
40 0.3810 -0.00000
41 0.4378 -0.00000
42 0.4521 -0.00000
43 0.4750 -0.00000
44 0.5179 -0.00000
45 0.5361 -0.00000
46 0.5664 -0.00000
47 0.5991 -0.00000
48 0.6186 -0.00000
49 0.6511 -0.00000
50 0.6772 -0.00000
51 0.6910 -0.00000
52 0.7258 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.689 27.477 0.000 0.002 0.001 0.000 0.004 0.001
27.477 38.350 0.000 0.003 0.001 0.000 0.005 0.002
0.000 0.000 4.367 0.002 -0.000 8.147 0.005 -0.000
0.002 0.003 0.002 4.369 -0.000 0.005 8.151 -0.000
0.001 0.001 -0.000 -0.000 4.366 -0.000 -0.000 8.145
0.000 0.000 8.147 0.005 -0.000 15.209 0.008 -0.000
0.004 0.005 0.005 8.151 -0.000 0.008 15.217 -0.000
0.001 0.002 -0.000 -0.000 8.145 -0.000 -0.000 15.205
pseudopotential strength for first ion, spin component: 2
19.619 27.380 -0.012 -0.019 -0.001 -0.022 -0.035 -0.002
27.380 38.216 -0.017 -0.026 -0.002 -0.031 -0.049 -0.003
-0.012 -0.017 4.340 -0.005 -0.001 8.097 -0.010 -0.002
-0.019 -0.026 -0.005 4.333 -0.001 -0.010 8.084 -0.002
-0.001 -0.002 -0.001 -0.001 4.342 -0.002 -0.002 8.101
-0.022 -0.031 8.097 -0.010 -0.002 15.115 -0.018 -0.005
-0.035 -0.049 -0.010 8.084 -0.002 -0.018 15.093 -0.003
-0.002 -0.003 -0.002 -0.002 8.101 -0.005 -0.003 15.123
total augmentation occupancy for first ion, spin component: 1
10.246 -5.353 -1.581 -2.566 -0.038 0.572 0.922 0.005
-5.353 3.119 1.074 1.723 0.015 -0.343 -0.544 0.002
-1.581 1.074 5.111 -1.111 -0.342 -1.635 0.452 0.150
-2.566 1.723 -1.111 3.392 -0.327 0.452 -0.944 0.123
-0.038 0.015 -0.342 -0.327 5.395 0.149 0.123 -1.745
0.572 -0.343 -1.635 0.452 0.149 0.553 -0.165 -0.058
0.922 -0.544 0.452 -0.944 0.123 -0.165 0.299 -0.045
0.005 0.002 0.150 0.123 -1.745 -0.058 -0.045 0.590
total augmentation occupancy for first ion, spin component: 2
0.600 -0.401 -0.011 -0.034 -0.007 -0.013 -0.019 -0.000
-0.401 0.367 0.154 0.278 0.027 -0.007 -0.015 -0.002
-0.011 0.154 0.257 0.248 0.020 -0.054 -0.008 0.001
-0.034 0.278 0.248 0.541 0.032 -0.009 -0.060 0.001
-0.007 0.027 0.020 0.032 0.117 0.001 -0.000 -0.047
-0.013 -0.007 -0.054 -0.009 0.001 0.017 -0.004 -0.001
-0.019 -0.015 -0.008 -0.060 -0.000 -0.004 0.010 -0.001
-0.000 -0.002 0.001 0.001 -0.047 -0.001 -0.001 0.018
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1591.69306 1407.63620 248.09280 174.10603 -417.84646 -292.50911
Hartree 2096.87493 1950.37069 1109.66259 95.69392 -334.11568 -236.24999
E(xc) -214.37744 -214.25250 -215.09471 0.34799 -0.02363 0.08591
Local -4243.49032 -3913.91271 -1943.04442 -260.18710 747.74016 525.39358
n-local -86.66411 -90.37869 -95.69471 0.96252 -1.79180 -3.73757
augment 13.45589 14.25000 16.00347 -0.30763 0.35961 1.02918
Kinetic 838.60684 842.01561 875.89540 -10.54372 5.69954 5.93785
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9570021 -3.3272519 -3.2354326 0.0720080 0.0217405 -0.0501441
in kB -0.3948035 -0.4442373 -0.4319781 0.0096141 0.0029027 -0.0066950
external PRESSURE = -0.4236729 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.288E+02 -.543E+02 -.127E+03 0.288E+02 0.551E+02 0.128E+03 0.118E+00 -.792E+00 -.702E+00 -.207E-02 0.245E-02 -.210E-02
0.483E+02 0.115E+03 0.106E+02 -.481E+02 -.118E+03 -.922E+01 -.989E-01 0.289E+01 -.134E+01 -.842E-03 -.125E-02 -.624E-03
-.297E+02 -.789E+02 -.277E+02 0.302E+02 0.803E+02 0.279E+02 -.546E+00 -.150E+01 -.209E+00 0.208E-03 0.309E-03 0.550E-03
0.155E+03 0.113E+03 -.775E+02 -.161E+03 -.115E+03 0.795E+02 0.610E+01 0.232E+01 -.195E+01 -.831E-03 0.282E-02 -.209E-02
-.172E+03 -.109E+03 0.558E+02 0.176E+03 0.114E+03 -.579E+02 -.452E+01 -.479E+01 0.208E+01 -.393E-02 0.235E-02 -.173E-02
0.139E+03 -.154E+03 -.183E+02 -.143E+03 0.159E+03 0.199E+02 0.462E+01 -.484E+01 -.160E+01 0.136E-02 0.145E-02 -.589E-03
0.348E+02 0.244E+02 0.391E+02 -.383E+02 -.265E+02 -.434E+02 0.344E+01 0.204E+01 0.424E+01 0.837E-04 -.432E-04 0.570E-04
0.538E+01 -.521E+02 0.262E+02 -.601E+01 0.567E+02 -.291E+02 0.610E+00 -.460E+01 0.285E+01 0.444E-04 0.145E-03 -.297E-04
-.302E+02 -.944E+01 -.468E+02 0.334E+02 0.979E+01 0.514E+02 -.318E+01 -.348E+00 -.463E+01 0.840E-04 0.446E-04 0.592E-04
0.134E+02 0.752E+02 -.303E+02 -.130E+02 -.805E+02 0.321E+02 -.315E+00 0.535E+01 -.185E+01 -.139E-03 -.115E-03 -.958E-04
0.413E+02 -.170E+02 -.636E+02 -.432E+02 0.202E+02 0.678E+02 0.185E+01 -.315E+01 -.419E+01 -.360E-03 0.534E-03 -.345E-03
0.641E+02 0.199E+02 0.384E+02 -.678E+02 -.197E+02 -.426E+02 0.369E+01 -.207E+00 0.421E+01 -.249E-03 0.572E-03 -.470E-03
-.804E+02 0.143E+02 0.122E+02 0.855E+02 -.165E+02 -.127E+02 -.517E+01 0.228E+01 0.482E+00 -.202E-03 0.236E-03 -.380E-03
-.112E+02 -.387E+02 0.670E+02 0.968E+01 0.410E+02 -.719E+02 0.145E+01 -.226E+01 0.494E+01 -.469E-03 0.235E-03 0.805E-04
-.310E+02 -.608E+02 -.384E+02 0.312E+02 0.649E+02 0.422E+02 -.240E+00 -.404E+01 -.383E+01 -.752E-03 0.361E-03 -.368E-03
0.783E+02 0.186E+01 0.420E+01 -.835E+02 -.393E+01 -.453E+01 0.518E+01 0.207E+01 0.322E+00 -.411E-03 -.130E-04 -.265E-03
0.978E+01 -.457E+02 -.629E+02 -.892E+01 0.475E+02 0.681E+02 -.862E+00 -.183E+01 -.520E+01 0.271E-03 0.205E-03 -.283E-05
0.133E+02 -.695E+02 0.394E+02 -.129E+02 0.739E+02 -.429E+02 -.361E+00 -.441E+01 0.351E+01 0.204E-03 0.304E-03 -.383E-03
-.850E+02 0.190E+03 -.362E+02 0.112E+03 -.211E+03 0.288E+02 -.266E+02 0.210E+02 0.738E+01 -.407E-02 0.205E-02 -.335E-02
-.151E+03 0.135E+03 0.355E+02 0.156E+03 -.168E+03 -.409E+02 -.518E+01 0.339E+02 0.532E+01 -.177E-02 0.864E-03 0.511E-02
0.436E+02 -.479E+02 0.160E+03 -.367E+02 0.382E+02 -.190E+03 -.697E+01 0.979E+01 0.299E+02 0.161E-01 0.292E-02 0.258E-02
-----------------------------------------------------------------------------------------------
0.270E+02 -.489E+02 -.398E+02 0.213E-13 0.426E-13 -.568E-13 -.270E+02 0.489E+02 0.398E+02 0.223E-02 0.164E-01 -.439E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.39481 9.66768 10.78353 0.029445 0.021853 0.039896
23.60006 9.89121 9.28725 0.051688 0.116330 0.047263
24.16306 11.01591 9.65405 -0.027684 -0.055760 -0.005832
4.60943 7.72081 11.47435 -0.023034 -0.009344 -0.004905
8.73897 10.49964 9.66372 0.016727 -0.024599 0.017171
4.42601 11.52982 10.20266 -0.035254 -0.015646 0.017302
22.95901 9.52467 8.49186 -0.038195 -0.043513 -0.051964
24.04298 11.94895 9.08079 -0.015690 -0.017899 -0.013619
24.78282 11.09109 10.55324 0.027233 -0.000657 0.031294
4.67176 6.68281 11.83363 0.009266 0.036555 -0.011617
4.24982 8.35663 12.30154 -0.010627 -0.009335 0.010560
3.88398 7.76722 10.64570 -0.015802 0.005889 0.005033
9.74152 10.05753 9.57062 -0.005066 0.026759 -0.008338
8.45137 10.94379 8.69783 -0.028097 0.001823 -0.010100
8.77445 11.29563 10.42668 0.005565 0.005345 -0.001874
3.40518 11.11699 10.14155 0.035124 -0.001128 -0.002488
4.60376 11.88277 11.23248 0.005053 -0.004711 -0.003905
4.49929 12.38864 9.51847 0.013810 -0.019339 -0.002968
5.90710 8.10933 11.02927 0.011726 -0.001295 -0.028434
7.84063 9.45160 10.02748 0.020059 -0.040839 -0.001031
5.37942 10.54336 9.80429 -0.026247 0.029510 -0.021445
-----------------------------------------------------------------------------------
total drift: -0.002567 -0.005600 -0.034611
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.3228961541 eV
energy without entropy= -112.3286940594 energy(sigma->0) = -112.32482879
d Force = 0.2730028E-03[-0.395E-04, 0.586E-03] d Energy = 0.2397172E-03 0.333E-04
d Force =-0.8147856E+00[-0.808E+00,-0.822E+00] d Ewald =-0.8147842E+00-0.144E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 157( 1) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1445128E-03 (-0.4660734E-02)
number of electron 53.9999972 magnetization 1.9999991
augmentation part 2.4495352 magnetization 0.0644301
free energy = -0.112323033065E+03 energy without entropy= -0.112328830970E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 157( 2) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.8850510E-04 (-0.1040967E-03)
number of electron 53.9999972 magnetization 1.9999991
augmentation part 2.4497019 magnetization 0.0644295
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8942
0.8942
free energy = -0.112323121570E+03 energy without entropy= -0.112328919475E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 157( 3) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1095241E-06 (-0.2249388E-05)
number of electron 53.9999972 magnetization 1.9999991
augmentation part 2.4497019 magnetization 0.0644295
free energy = -0.112323121679E+03 energy without entropy= -0.112328919585E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.0311 2 -59.0269 3 -58.9083 4 -59.6822 5 -59.6124
6 -59.7665 7 -42.8291 8 -42.3542 9 -42.3325 10 -41.9209
11 -41.9981 12 -41.9067 13 -41.8584 14 -41.8359 15 -41.9327
16 -41.9881 17 -42.0619 18 -41.9972 19 -80.5052 20 -80.4763
21 -80.6043
E-fermi : -4.3678 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 -25.6348 1.00000
2 -25.0540 1.00000
3 -24.9830 1.00000
4 -18.9771 1.00000
5 -17.3372 1.00000
6 -16.8303 1.00000
7 -16.5653 1.00000
8 -14.1514 1.00000
9 -13.2374 1.00000
10 -12.0171 1.00000
11 -11.7392 1.00000
12 -11.2860 1.00000
13 -11.1364 1.00000
14 -10.9119 1.00000
15 -10.8427 1.00000
16 -10.7011 1.00000
17 -10.6359 1.00000
18 -10.4566 1.00000
19 -10.3767 1.00000
20 -8.3868 1.00000
21 -7.6916 1.00000
22 -7.4251 1.00000
23 -7.2420 1.00000
24 -7.0416 1.00000
25 -6.9224 1.00000
26 -6.4664 1.00000
27 -5.4718 1.00000
28 -4.5361 1.00000
29 -1.1072 -0.00000
30 -0.5796 -0.00000
31 -0.3520 -0.00000
32 -0.3106 -0.00000
33 -0.0879 -0.00000
34 0.0220 -0.00000
35 0.0861 -0.00000
36 0.1666 -0.00000
37 0.2010 -0.00000
38 0.2344 -0.00000
39 0.2917 -0.00000
40 0.3262 -0.00000
41 0.3496 -0.00000
42 0.3962 -0.00000
43 0.4053 -0.00000
44 0.4800 -0.00000
45 0.5050 -0.00000
46 0.5152 -0.00000
47 0.5664 -0.00000
48 0.5848 -0.00000
49 0.6076 -0.00000
50 0.6299 -0.00000
51 0.6660 -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 -25.5212 1.00000
2 -24.9384 1.00000
3 -24.8772 1.00000
4 -18.5798 1.00000
5 -17.3010 1.00000
6 -16.8003 1.00000
7 -16.5380 1.00000
8 -13.6758 1.00000
9 -13.1178 1.00000
10 -11.9461 1.00000
11 -11.6677 1.00000
12 -11.0355 1.00000
13 -10.9704 1.00000
14 -10.8833 1.00000
15 -10.8045 1.00000
16 -10.6812 1.00000
17 -10.6110 1.00000
18 -10.3509 1.00000
19 -10.1361 1.00000
20 -8.0871 1.00000
21 -7.6146 1.00000
22 -7.2839 1.00000
23 -7.1506 1.00000
24 -6.8390 1.00000
25 -6.8169 1.00000
26 -6.4057 1.00000
27 -2.9525 -0.00000
28 -2.8450 -0.00000
29 -0.8216 -0.00000
30 -0.4946 -0.00000
31 -0.2366 -0.00000
32 -0.1982 -0.00000
33 -0.0472 -0.00000
34 0.1106 -0.00000
35 0.1839 -0.00000
36 0.1922 -0.00000
37 0.2776 -0.00000
38 0.2832 -0.00000
39 0.3420 -0.00000
40 0.3779 -0.00000
41 0.4312 -0.00000
42 0.4505 -0.00000
43 0.4731 -0.00000
44 0.5169 -0.00000
45 0.5373 -0.00000
46 0.5632 -0.00000
47 0.5983 -0.00000
48 0.6177 -0.00000
49 0.6460 -0.00000
50 0.6797 -0.00000
51 0.6896 -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
19.689 27.477 0.000 0.002 0.001 0.000 0.004 0.001
27.477 38.350 0.000 0.003 0.001 0.000 0.005 0.002
0.000 0.000 4.367 0.002 -0.000 8.147 0.005 -0.000
0.002 0.003 0.002 4.369 -0.000 0.005 8.152 -0.000
0.001 0.001 -0.000 -0.000 4.366 -0.000 -0.000 8.145
0.000 0.000 8.147 0.005 -0.000 15.209 0.008 -0.000
0.004 0.005 0.005 8.152 -0.000 0.008 15.217 -0.000
0.001 0.002 -0.000 -0.000 8.145 -0.000 -0.000 15.205
pseudopotential strength for first ion, spin component: 2
19.619 27.380 -0.012 -0.019 -0.001 -0.022 -0.035 -0.002
27.380 38.217 -0.016 -0.026 -0.002 -0.031 -0.049 -0.003
-0.012 -0.016 4.340 -0.005 -0.001 8.097 -0.010 -0.002
-0.019 -0.026 -0.005 4.333 -0.001 -0.010 8.084 -0.002
-0.001 -0.002 -0.001 -0.001 4.342 -0.002 -0.002 8.101
-0.022 -0.031 8.097 -0.010 -0.002 15.116 -0.018 -0.005
-0.035 -0.049 -0.010 8.084 -0.002 -0.018 15.093 -0.003
-0.002 -0.003 -0.002 -0.002 8.101 -0.005 -0.003 15.123
total augmentation occupancy for first ion, spin component: 1
10.247 -5.354 -1.579 -2.568 -0.039 0.571 0.923 0.006
-5.354 3.120 1.072 1.724 0.016 -0.342 -0.545 0.002
-1.579 1.072 5.113 -1.112 -0.342 -1.636 0.452 0.149
-2.568 1.724 -1.112 3.393 -0.325 0.452 -0.944 0.123
-0.039 0.016 -0.342 -0.325 5.393 0.149 0.123 -1.744
0.571 -0.342 -1.636 0.452 0.149 0.554 -0.165 -0.058
0.923 -0.545 0.452 -0.944 0.123 -0.165 0.299 -0.045
0.006 0.002 0.149 0.123 -1.744 -0.058 -0.045 0.589
total augmentation occupancy for first ion, spin component: 2
0.600 -0.401 -0.011 -0.034 -0.007 -0.013 -0.019 -0.000
-0.401 0.367 0.154 0.279 0.026 -0.007 -0.015 -0.002
-0.011 0.154 0.257 0.248 0.020 -0.054 -0.008 0.001
-0.034 0.279 0.248 0.542 0.032 -0.009 -0.060 0.001
-0.007 0.026 0.020 0.032 0.117 0.001 -0.000 -0.047
-0.013 -0.007 -0.054 -0.009 0.001 0.017 -0.004 -0.001
-0.019 -0.015 -0.008 -0.060 -0.000 -0.004 0.010 -0.001
-0.000 -0.002 0.001 0.001 -0.047 -0.001 -0.001 0.018
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1591.72491 1407.85806 248.06327 174.18612 -418.00494 -292.66567
Hartree 2097.00665 1950.50646 1109.64802 95.76401 -334.20915 -236.36697
E(xc) -214.37747 -214.25254 -215.09475 0.34807 -0.02388 0.08533
Local -4243.67043 -3914.24421 -1943.00516 -260.32709 747.98628 525.65668
n-local -86.66298 -90.36867 -95.68175 0.95929 -1.79573 -3.73290
augment 13.45555 14.24861 16.00170 -0.30683 0.36110 1.03008
Kinetic 838.62207 842.01643 875.88989 -10.53753 5.71628 5.94881
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9575488 -3.2917227 -3.2346316 0.0860365 0.0299690 -0.0446531
in kB -0.3948765 -0.4394936 -0.4318711 0.0114871 0.0040013 -0.0059618
external PRESSURE = -0.4220804 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.288E+02 -.542E+02 -.127E+03 0.288E+02 0.550E+02 0.128E+03 0.132E+00 -.796E+00 -.689E+00 -.467E-02 -.750E-03 0.109E-02
0.484E+02 0.116E+03 0.107E+02 -.482E+02 -.118E+03 -.927E+01 -.105E+00 0.287E+01 -.135E+01 -.193E-02 -.483E-02 -.533E-02
-.297E+02 -.790E+02 -.277E+02 0.302E+02 0.805E+02 0.279E+02 -.538E+00 -.148E+01 -.201E+00 0.385E-02 0.460E-02 -.104E-02
0.155E+03 0.113E+03 -.775E+02 -.161E+03 -.115E+03 0.795E+02 0.610E+01 0.231E+01 -.195E+01 0.280E-02 -.184E-02 0.332E-03
-.172E+03 -.109E+03 0.559E+02 0.176E+03 0.114E+03 -.580E+02 -.451E+01 -.479E+01 0.209E+01 0.629E-02 -.193E-03 0.115E-02
0.139E+03 -.154E+03 -.183E+02 -.143E+03 0.159E+03 0.199E+02 0.463E+01 -.484E+01 -.160E+01 -.978E-02 0.424E-02 -.602E-03
0.348E+02 0.245E+02 0.391E+02 -.383E+02 -.265E+02 -.434E+02 0.344E+01 0.204E+01 0.423E+01 0.268E-03 0.802E-04 -.462E-04
0.537E+01 -.521E+02 0.262E+02 -.600E+01 0.567E+02 -.291E+02 0.608E+00 -.459E+01 0.285E+01 0.390E-03 -.360E-04 -.181E-03
-.302E+02 -.945E+01 -.467E+02 0.334E+02 0.980E+01 0.514E+02 -.318E+01 -.350E+00 -.462E+01 0.244E-03 0.253E-03 -.301E-03
0.134E+02 0.752E+02 -.302E+02 -.131E+02 -.805E+02 0.321E+02 -.312E+00 0.535E+01 -.184E+01 0.102E-02 0.332E-03 0.338E-03
0.413E+02 -.170E+02 -.636E+02 -.432E+02 0.202E+02 0.678E+02 0.184E+01 -.314E+01 -.419E+01 0.342E-03 -.545E-04 -.140E-03
0.641E+02 0.198E+02 0.384E+02 -.678E+02 -.196E+02 -.426E+02 0.369E+01 -.209E+00 0.421E+01 0.689E-03 -.424E-03 -.606E-03
-.804E+02 0.143E+02 0.122E+02 0.855E+02 -.165E+02 -.127E+02 -.517E+01 0.228E+01 0.487E+00 0.524E-03 -.942E-04 0.749E-03
-.111E+02 -.387E+02 0.670E+02 0.960E+01 0.410E+02 -.719E+02 0.146E+01 -.226E+01 0.494E+01 0.178E-02 0.444E-03 -.111E-02
-.310E+02 -.608E+02 -.384E+02 0.312E+02 0.649E+02 0.422E+02 -.241E+00 -.404E+01 -.383E+01 0.953E-03 0.142E-03 0.467E-03
0.783E+02 0.192E+01 0.422E+01 -.834E+02 -.399E+01 -.455E+01 0.518E+01 0.207E+01 0.323E+00 -.626E-03 0.238E-02 -.190E-04
0.982E+01 -.457E+02 -.629E+02 -.896E+01 0.475E+02 0.681E+02 -.859E+00 -.184E+01 -.520E+01 -.187E-02 0.501E-03 -.107E-02
0.133E+02 -.695E+02 0.394E+02 -.130E+02 0.739E+02 -.429E+02 -.357E+00 -.441E+01 0.351E+01 -.185E-02 -.593E-04 0.683E-03
-.849E+02 0.190E+03 -.361E+02 0.112E+03 -.211E+03 0.286E+02 -.266E+02 0.210E+02 0.740E+01 0.334E-02 0.370E-02 0.470E-02
-.151E+03 0.135E+03 0.353E+02 0.156E+03 -.169E+03 -.406E+02 -.523E+01 0.339E+02 0.529E+01 -.162E-01 0.161E-01 -.225E-01
0.435E+02 -.482E+02 0.160E+03 -.364E+02 0.385E+02 -.190E+03 -.702E+01 0.973E+01 0.299E+02 -.526E-01 -.946E-02 -.444E-02
-----------------------------------------------------------------------------------------------
0.271E+02 -.489E+02 -.398E+02 -.711E-14 0.000E+00 0.284E-13 -.271E+02 0.488E+02 0.398E+02 -.670E-01 0.150E-01 -.278E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.39506 9.66737 10.78417 0.039024 0.020205 0.038303
23.60003 9.89155 9.28765 0.026888 0.074134 0.024714
24.16279 11.01558 9.65417 -0.003640 -0.010552 0.009410
4.60909 7.72121 11.47417 -0.032080 -0.014808 -0.002572
8.73851 10.49999 9.66350 0.013162 -0.035379 0.023723
4.42684 11.52956 10.20264 -0.036966 -0.023383 0.017657
22.95923 9.52449 8.49180 -0.031139 -0.038832 -0.041517
24.04288 11.94897 9.08083 -0.014694 -0.024769 -0.009347
24.78307 11.09108 10.55339 0.021085 -0.001534 0.024146
4.67075 6.68279 11.83292 0.009867 0.041079 -0.012184
4.24968 8.35677 12.30181 -0.008063 -0.010420 0.008762
3.88311 7.76818 10.64580 -0.011418 0.006864 0.006767
9.74121 10.05839 9.56939 -0.004899 0.027551 -0.008135
8.44963 10.94375 8.69806 -0.030446 0.003567 -0.014546
8.77417 11.29589 10.42645 0.005839 0.006255 -0.001166
3.40640 11.11556 10.14137 0.037030 0.000568 -0.002582
4.60404 11.88262 11.23249 0.006175 -0.004408 -0.003037
4.49945 12.38824 9.51843 0.014591 -0.015941 -0.005557
5.90678 8.10912 11.02904 0.012233 -0.001897 -0.028344
7.84127 9.45095 10.02847 0.020385 -0.031596 -0.001872
5.38142 10.54400 9.80442 -0.032933 0.033296 -0.022622
-----------------------------------------------------------------------------------
total drift: -0.008084 -0.006280 -0.035618
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.3231216793 eV
energy without entropy= -112.3289195846 energy(sigma->0) = -112.32505431
d Force = 0.2149200E-03[ 0.182E-03, 0.247E-03] d Energy = 0.2255252E-03-0.106E-04
d Force =-0.2241908E+00[-0.223E+00,-0.225E+00] d Ewald =-0.2241907E+00-0.122E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000226 1 .order -0.000215 -0.000247 -0.000182
(g-gl).g = 0.240E-02 g.g = 0.233E-02 gl.gl = 0.153E-02
g(Force) = 0.233E-02 g(Stress)= 0.000E+00 ortho =-0.759E-04
gamma = 1.57229
trial = 0.11195
opt step = 0.42635 (harmonic = 0.42635) maximal distance =0.00763658
next E = -112.323367 (d E = -0.00047)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 158( 1) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) : 0.3766495E-03 (-0.3648442E-01)
number of electron 53.9999972 magnetization 1.9999991
augmentation part 2.4489852 magnetization 0.0644519
free energy = -0.112322744920E+03 energy without entropy= -0.112328542826E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 158( 2) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.6003686E-03 (-0.7865600E-03)
number of electron 53.9999972 magnetization 1.9999991
augmentation part 2.4495073 magnetization 0.0644389
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9109
0.9109
free energy = -0.112323345289E+03 energy without entropy= -0.112329143194E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 158( 3) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) : 0.2661072E-04 (-0.1862311E-04)
number of electron 53.9999972 magnetization 1.9999991
augmentation part 2.4494928 magnetization 0.0644270
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3883
0.9081 1.8686
free energy = -0.112323318678E+03 energy without entropy= -0.112329116584E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 158( 4) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.8828630E-05 (-0.1019903E-04)
number of electron 53.9999972 magnetization 1.9999991
augmentation part 2.4493067 magnetization 0.0644273
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3324
2.3210 0.9455 0.7306
free energy = -0.112323327507E+03 energy without entropy= -0.112329125412E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 158( 5) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.2600612E-04 (-0.2673915E-05)
number of electron 53.9999972 magnetization 1.9999991
augmentation part 2.4493353 magnetization 0.0644171
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2285
2.3967 0.9176 0.9176 0.6818
free energy = -0.112323353513E+03 energy without entropy= -0.112329151418E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 158( 6) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1346701E-04 (-0.4163907E-06)
number of electron 53.9999972 magnetization 1.9999991
augmentation part 2.4493958 magnetization 0.0644151
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2314
2.4360 1.1780 1.1780 0.7114 0.6535
free energy = -0.112323366980E+03 energy without entropy= -0.112329164885E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 158( 7) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1320195E-04 (-0.1341388E-06)
number of electron 53.9999972 magnetization 1.9999991
augmentation part 2.4494050 magnetization 0.0644153
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2144
2.4164 1.3254 1.3254 0.7904 0.7904 0.6381
free energy = -0.112323380182E+03 energy without entropy= -0.112329178087E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 158( 8) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1119049E-04 (-0.5030085E-07)
number of electron 53.9999972 magnetization 1.9999991
augmentation part 2.4494085 magnetization 0.0644160
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2589
2.4729 1.7877 1.0914 1.0914 1.0605 0.7043 0.6038
free energy = -0.112323391372E+03 energy without entropy= -0.112329189278E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 158( 9) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.8083417E-05 (-0.2937809E-07)
number of electron 53.9999972 magnetization 1.9999991
augmentation part 2.4494085 magnetization 0.0644160
free energy = -0.112323399456E+03 energy without entropy= -0.112329197361E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.0292 2 -59.0234 3 -58.9068 4 -59.6840 5 -59.6094
6 -59.7708 7 -42.8204 8 -42.3475 9 -42.3258 10 -41.9167
11 -41.9952 12 -41.9021 13 -41.8582 14 -41.8392 15 -41.9334
16 -41.9914 17 -42.0669 18 -42.0063 19 -80.5080 20 -80.4687
21 -80.6076
E-fermi : -4.3684 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 -25.6344 1.00000
2 -25.0569 1.00000
3 -24.9755 1.00000
4 -18.9860 1.00000
5 -17.3362 1.00000
6 -16.8333 1.00000
7 -16.5634 1.00000
8 -14.1418 1.00000
9 -13.2370 1.00000
10 -12.0183 1.00000
11 -11.7358 1.00000
12 -11.2871 1.00000
13 -11.1368 1.00000
14 -10.9133 1.00000
15 -10.8419 1.00000
16 -10.7002 1.00000
17 -10.6337 1.00000
18 -10.4561 1.00000
19 -10.3721 1.00000
20 -8.3892 1.00000
21 -7.6936 1.00000
22 -7.4285 1.00000
23 -7.2418 1.00000
24 -7.0494 1.00000
25 -6.9220 1.00000
26 -6.4675 1.00000
27 -5.4646 1.00000
28 -4.5368 1.00000
29 -1.0953 -0.00000
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35 0.0816 -0.00000
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48 0.5764 -0.00000
49 0.6134 -0.00000
50 0.6242 -0.00000
51 0.6721 -0.00000
52 0.6774 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5206 1.00000
2 -24.9414 1.00000
3 -24.8698 1.00000
4 -18.5886 1.00000
5 -17.3000 1.00000
6 -16.8033 1.00000
7 -16.5361 1.00000
8 -13.6670 1.00000
9 -13.1172 1.00000
10 -11.9474 1.00000
11 -11.6644 1.00000
12 -11.0361 1.00000
13 -10.9716 1.00000
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16 -10.6804 1.00000
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18 -10.3464 1.00000
19 -10.1326 1.00000
20 -8.0897 1.00000
21 -7.6163 1.00000
22 -7.2873 1.00000
23 -7.1502 1.00000
24 -6.8471 1.00000
25 -6.8169 1.00000
26 -6.4066 1.00000
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37 0.2785 -0.00000
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41 0.4316 -0.00000
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44 0.5215 -0.00000
45 0.5426 -0.00000
46 0.5649 -0.00000
47 0.5968 -0.00000
48 0.6177 -0.00000
49 0.6440 -0.00000
50 0.6830 -0.00000
51 0.6989 -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
19.689 27.477 0.000 0.002 0.001 0.000 0.004 0.001
27.477 38.350 0.000 0.003 0.001 0.000 0.006 0.002
0.000 0.000 4.367 0.002 -0.000 8.147 0.005 -0.000
0.002 0.003 0.002 4.369 -0.000 0.005 8.152 -0.000
0.001 0.001 -0.000 -0.000 4.366 -0.000 -0.000 8.145
0.000 0.000 8.147 0.005 -0.000 15.210 0.008 -0.000
0.004 0.006 0.005 8.152 -0.000 0.008 15.217 -0.000
0.001 0.002 -0.000 -0.000 8.145 -0.000 -0.000 15.205
pseudopotential strength for first ion, spin component: 2
19.619 27.380 -0.012 -0.019 -0.001 -0.022 -0.035 -0.002
27.380 38.216 -0.016 -0.026 -0.002 -0.031 -0.049 -0.003
-0.012 -0.016 4.340 -0.005 -0.001 8.097 -0.010 -0.002
-0.019 -0.026 -0.005 4.333 -0.001 -0.010 8.084 -0.002
-0.001 -0.002 -0.001 -0.001 4.342 -0.002 -0.002 8.101
-0.022 -0.031 8.097 -0.010 -0.002 15.116 -0.018 -0.005
-0.035 -0.049 -0.010 8.084 -0.002 -0.018 15.093 -0.003
-0.002 -0.003 -0.002 -0.002 8.101 -0.005 -0.003 15.123
total augmentation occupancy for first ion, spin component: 1
10.251 -5.356 -1.571 -2.574 -0.048 0.569 0.926 0.009
-5.356 3.121 1.067 1.727 0.021 -0.340 -0.546 -0.000
-1.571 1.067 5.123 -1.115 -0.342 -1.640 0.454 0.149
-2.574 1.727 -1.115 3.395 -0.319 0.454 -0.945 0.120
-0.048 0.021 -0.342 -0.319 5.386 0.149 0.120 -1.741
0.569 -0.340 -1.640 0.454 0.149 0.555 -0.166 -0.058
0.926 -0.546 0.454 -0.945 0.120 -0.166 0.300 -0.044
0.009 -0.000 0.149 0.120 -1.741 -0.058 -0.044 0.588
total augmentation occupancy for first ion, spin component: 2
0.600 -0.401 -0.011 -0.034 -0.008 -0.013 -0.019 0.000
-0.401 0.367 0.153 0.279 0.026 -0.007 -0.015 -0.002
-0.011 0.153 0.256 0.248 0.019 -0.054 -0.008 0.001
-0.034 0.279 0.248 0.543 0.032 -0.009 -0.060 0.001
-0.008 0.026 0.019 0.032 0.117 0.001 -0.000 -0.047
-0.013 -0.007 -0.054 -0.009 0.001 0.017 -0.004 -0.001
-0.019 -0.015 -0.008 -0.060 -0.000 -0.004 0.010 -0.001
0.000 -0.002 0.001 0.001 -0.047 -0.001 -0.001 0.018
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1591.81279 1408.47291 247.98015 174.41204 -418.44748 -293.10096
Hartree 2097.33766 1950.84427 1109.58525 95.95182 -334.46420 -236.68183
E(xc) -214.37629 -214.25108 -215.09311 0.34806 -0.02441 0.08425
Local -4244.14496 -3915.12050 -1942.89306 -260.71345 748.66589 526.37839
n-local -86.65331 -90.34609 -95.65145 0.95083 -1.80768 -3.72310
augment 13.45365 14.24355 15.99506 -0.30481 0.36508 1.03273
Kinetic 838.65098 842.00660 875.86551 -10.51963 5.75872 5.98301
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9753297 -3.2061817 -3.2674997 0.1248468 0.0459268 -0.0274939
in kB -0.3972505 -0.4280726 -0.4362595 0.0166689 0.0061319 -0.0036708
external PRESSURE = -0.4205275 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.288E+02 -.539E+02 -.127E+03 0.287E+02 0.547E+02 0.128E+03 0.170E+00 -.799E+00 -.664E+00 -.973E-03 0.777E-03 -.296E-03
0.486E+02 0.116E+03 0.107E+02 -.486E+02 -.119E+03 -.942E+01 -.123E+00 0.284E+01 -.138E+01 0.192E-03 -.193E-03 -.244E-03
-.299E+02 -.793E+02 -.278E+02 0.304E+02 0.809E+02 0.281E+02 -.513E+00 -.143E+01 -.179E+00 0.295E-03 0.104E-05 -.156E-03
0.155E+03 0.113E+03 -.775E+02 -.161E+03 -.115E+03 0.795E+02 0.609E+01 0.230E+01 -.195E+01 -.823E-03 0.497E-03 -.302E-03
-.171E+03 -.109E+03 0.562E+02 0.176E+03 0.114E+03 -.582E+02 -.448E+01 -.480E+01 0.211E+01 -.629E-03 0.469E-03 -.267E-03
0.139E+03 -.154E+03 -.182E+02 -.144E+03 0.159E+03 0.198E+02 0.463E+01 -.484E+01 -.159E+01 -.910E-03 0.505E-03 -.325E-03
0.347E+02 0.245E+02 0.391E+02 -.381E+02 -.266E+02 -.433E+02 0.342E+01 0.204E+01 0.422E+01 0.491E-04 -.310E-04 -.549E-04
0.534E+01 -.521E+02 0.262E+02 -.596E+01 0.566E+02 -.290E+02 0.604E+00 -.458E+01 0.284E+01 0.572E-04 0.933E-05 -.470E-04
-.302E+02 -.948E+01 -.467E+02 0.334E+02 0.983E+01 0.513E+02 -.317E+01 -.353E+00 -.461E+01 0.951E-04 -.784E-05 -.280E-05
0.135E+02 0.752E+02 -.301E+02 -.132E+02 -.804E+02 0.319E+02 -.301E+00 0.534E+01 -.183E+01 -.146E-03 0.128E-03 -.711E-04
0.413E+02 -.170E+02 -.636E+02 -.431E+02 0.201E+02 0.678E+02 0.184E+01 -.314E+01 -.419E+01 -.141E-03 0.125E-03 -.138E-03
0.642E+02 0.197E+02 0.383E+02 -.678E+02 -.195E+02 -.425E+02 0.369E+01 -.215E+00 0.419E+01 -.133E-03 0.183E-03 -.841E-04
-.804E+02 0.141E+02 0.124E+02 0.855E+02 -.164E+02 -.130E+02 -.517E+01 0.227E+01 0.501E+00 -.663E-04 0.126E-03 -.932E-04
-.109E+02 -.387E+02 0.670E+02 0.939E+01 0.410E+02 -.720E+02 0.148E+01 -.226E+01 0.494E+01 -.175E-03 0.120E-03 -.104E-03
-.310E+02 -.609E+02 -.384E+02 0.313E+02 0.649E+02 0.422E+02 -.243E+00 -.404E+01 -.383E+01 -.156E-03 0.167E-03 -.217E-04
0.783E+02 0.208E+01 0.427E+01 -.834E+02 -.416E+01 -.460E+01 0.517E+01 0.209E+01 0.325E+00 0.385E-04 0.130E-03 -.964E-04
0.993E+01 -.457E+02 -.629E+02 -.907E+01 0.475E+02 0.681E+02 -.851E+00 -.184E+01 -.521E+01 -.177E-03 0.637E-04 -.219E-03
0.135E+02 -.695E+02 0.394E+02 -.131E+02 0.739E+02 -.430E+02 -.349E+00 -.442E+01 0.352E+01 -.163E-03 -.684E-04 0.371E-04
-.847E+02 0.190E+03 -.358E+02 0.111E+03 -.212E+03 0.283E+02 -.266E+02 0.211E+02 0.747E+01 -.141E-02 0.814E-03 -.242E-03
-.152E+03 0.135E+03 0.346E+02 0.157E+03 -.169E+03 -.398E+02 -.536E+01 0.339E+02 0.519E+01 -.147E-02 0.126E-02 -.867E-03
0.429E+02 -.489E+02 0.160E+03 -.357E+02 0.394E+02 -.190E+03 -.718E+01 0.958E+01 0.300E+02 -.273E-02 0.101E-02 -.605E-03
-----------------------------------------------------------------------------------------------
0.273E+02 -.488E+02 -.399E+02 0.782E-13 -.568E-13 -.284E-13 -.273E+02 0.488E+02 0.399E+02 -.938E-02 0.608E-02 -.420E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.39576 9.66651 10.78597 0.071932 0.013660 0.033563
23.59996 9.89250 9.28878 -0.047133 -0.049338 -0.041330
24.16202 11.01465 9.65452 0.066626 0.122654 0.053374
4.60813 7.72234 11.47367 -0.054254 -0.034830 0.003763
8.73724 10.50096 9.66289 0.009551 -0.067735 0.044601
4.42918 11.52884 10.20258 -0.043976 -0.043539 0.019176
22.95984 9.52398 8.49161 -0.011265 -0.025449 -0.011520
24.04260 11.94904 9.08096 -0.012419 -0.044805 0.003077
24.78374 11.09107 10.55381 0.003016 -0.004123 0.003415
4.66792 6.68275 11.83090 0.010638 0.056321 -0.015189
4.24931 8.35714 12.30255 -0.001108 -0.014270 0.003102
3.88068 7.77090 10.64607 0.000770 0.009169 0.012524
9.74034 10.06081 9.56593 -0.006286 0.030274 -0.007277
8.44476 10.94365 8.69873 -0.038259 0.009291 -0.029576
8.77340 11.29663 10.42582 0.006752 0.009137 0.001156
3.40983 11.11153 10.14088 0.043436 0.005587 -0.002678
4.60482 11.88221 11.23252 0.006748 -0.003040 -0.002324
4.49991 12.38713 9.51832 0.014210 -0.007351 -0.011175
5.90588 8.10853 11.02841 0.009005 -0.002831 -0.027978
7.84306 9.44911 10.03127 0.024376 -0.010095 0.000856
5.38705 10.54581 9.80479 -0.052360 0.051310 -0.029560
-----------------------------------------------------------------------------------
total drift: -0.005598 -0.005580 -0.035186
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.3233994558 eV
energy without entropy= -112.3291973611 energy(sigma->0) = -112.32533209
d Force = 0.2627603E-03[ 0.131E-04, 0.512E-03] d Energy = 0.2777765E-03-0.150E-04
d Force =-0.6196072E+00[-0.612E+00,-0.627E+00] d Ewald =-0.6196045E+00-0.268E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 159( 1) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.2275542E-03 (-0.5523900E-02)
number of electron 53.9999972 magnetization 1.9999991
augmentation part 2.4491068 magnetization 0.0644469
free energy = -0.112323618927E+03 energy without entropy= -0.112329416832E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 159( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1014707E-03 (-0.1211431E-03)
number of electron 53.9999972 magnetization 1.9999991
augmentation part 2.4492019 magnetization 0.0644604
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9063
0.9063
free energy = -0.112323720397E+03 energy without entropy= -0.112329518303E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 159( 3) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1625422E-05 (-0.2764861E-05)
number of electron 53.9999972 magnetization 1.9999991
augmentation part 2.4492019 magnetization 0.0644604
free energy = -0.112323722023E+03 energy without entropy= -0.112329519928E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.0299 2 -59.0236 3 -58.9067 4 -59.6849 5 -59.6089
6 -59.7690 7 -42.8189 8 -42.3482 9 -42.3267 10 -41.9179
11 -41.9958 12 -41.9041 13 -41.8588 14 -41.8372 15 -41.9329
16 -41.9929 17 -42.0665 18 -42.0037 19 -80.5079 20 -80.4697
21 -80.6067
E-fermi : -4.3704 XC(G=0): -0.2838 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.6337 1.00000
2 -25.0564 1.00000
3 -24.9747 1.00000
4 -18.9851 1.00000
5 -17.3355 1.00000
6 -16.8327 1.00000
7 -16.5635 1.00000
8 -14.1413 1.00000
9 -13.2366 1.00000
10 -12.0177 1.00000
11 -11.7353 1.00000
12 -11.2864 1.00000
13 -11.1362 1.00000
14 -10.9133 1.00000
15 -10.8420 1.00000
16 -10.7005 1.00000
17 -10.6315 1.00000
18 -10.4569 1.00000
19 -10.3719 1.00000
20 -8.3896 1.00000
21 -7.6941 1.00000
22 -7.4283 1.00000
23 -7.2433 1.00000
24 -7.0487 1.00000
25 -6.9210 1.00000
26 -6.4680 1.00000
27 -5.4640 1.00000
28 -4.5388 1.00000
29 -1.0961 -0.00000
30 -0.5841 -0.00000
31 -0.3508 -0.00000
32 -0.3137 -0.00000
33 -0.0893 -0.00000
34 0.0197 -0.00000
35 0.0796 -0.00000
36 0.1666 -0.00000
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42 0.3941 -0.00000
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45 0.5004 -0.00000
46 0.5090 -0.00000
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48 0.5716 -0.00000
49 0.6088 -0.00000
50 0.6237 -0.00000
51 0.6694 -0.00000
52 0.6756 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5198 1.00000
2 -24.9407 1.00000
3 -24.8689 1.00000
4 -18.5876 1.00000
5 -17.2993 1.00000
6 -16.8028 1.00000
7 -16.5363 1.00000
8 -13.6662 1.00000
9 -13.1167 1.00000
10 -11.9468 1.00000
11 -11.6639 1.00000
12 -11.0356 1.00000
13 -10.9708 1.00000
14 -10.8846 1.00000
15 -10.8033 1.00000
16 -10.6806 1.00000
17 -10.6068 1.00000
18 -10.3461 1.00000
19 -10.1338 1.00000
20 -8.0902 1.00000
21 -7.6166 1.00000
22 -7.2871 1.00000
23 -7.1513 1.00000
24 -6.8464 1.00000
25 -6.8161 1.00000
26 -6.4069 1.00000
27 -2.9500 -0.00000
28 -2.8481 -0.00000
29 -0.8111 -0.00000
30 -0.4991 -0.00000
31 -0.2393 -0.00000
32 -0.1950 -0.00000
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48 0.6157 -0.00000
49 0.6440 -0.00000
50 0.6820 -0.00000
51 0.6964 -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
19.689 27.477 0.000 0.003 0.001 0.000 0.004 0.001
27.477 38.350 0.000 0.003 0.001 0.000 0.006 0.002
0.000 0.000 4.367 0.002 -0.000 8.147 0.005 -0.000
0.003 0.003 0.002 4.369 -0.000 0.005 8.152 -0.000
0.001 0.001 -0.000 -0.000 4.366 -0.000 -0.000 8.145
0.000 0.000 8.147 0.005 -0.000 15.210 0.008 -0.000
0.004 0.006 0.005 8.152 -0.000 0.008 15.217 -0.000
0.001 0.002 -0.000 -0.000 8.145 -0.000 -0.000 15.205
pseudopotential strength for first ion, spin component: 2
19.619 27.380 -0.012 -0.019 -0.001 -0.022 -0.035 -0.002
27.380 38.216 -0.016 -0.026 -0.002 -0.031 -0.049 -0.003
-0.012 -0.016 4.340 -0.005 -0.001 8.097 -0.010 -0.002
-0.019 -0.026 -0.005 4.333 -0.001 -0.010 8.084 -0.002
-0.001 -0.002 -0.001 -0.001 4.342 -0.002 -0.002 8.101
-0.022 -0.031 8.097 -0.010 -0.002 15.116 -0.018 -0.004
-0.035 -0.049 -0.010 8.084 -0.002 -0.018 15.093 -0.003
-0.002 -0.003 -0.002 -0.002 8.101 -0.004 -0.003 15.123
total augmentation occupancy for first ion, spin component: 1
10.246 -5.353 -1.571 -2.574 -0.044 0.569 0.926 0.008
-5.353 3.119 1.067 1.728 0.019 -0.340 -0.546 0.000
-1.571 1.067 5.123 -1.113 -0.340 -1.640 0.453 0.148
-2.574 1.728 -1.113 3.394 -0.320 0.453 -0.944 0.121
-0.044 0.019 -0.340 -0.320 5.382 0.148 0.120 -1.739
0.569 -0.340 -1.640 0.453 0.148 0.555 -0.165 -0.058
0.926 -0.546 0.453 -0.944 0.120 -0.165 0.299 -0.044
0.008 0.000 0.148 0.121 -1.739 -0.058 -0.044 0.588
total augmentation occupancy for first ion, spin component: 2
0.600 -0.401 -0.011 -0.034 -0.008 -0.013 -0.019 0.000
-0.401 0.367 0.153 0.279 0.026 -0.007 -0.015 -0.002
-0.011 0.153 0.256 0.248 0.019 -0.054 -0.008 0.001
-0.034 0.279 0.248 0.543 0.031 -0.009 -0.060 0.001
-0.008 0.026 0.019 0.031 0.117 0.001 -0.000 -0.047
-0.013 -0.007 -0.054 -0.009 0.001 0.017 -0.004 -0.001
-0.019 -0.015 -0.008 -0.060 -0.000 -0.004 0.010 -0.001
0.000 -0.002 0.001 0.001 -0.047 -0.001 -0.001 0.018
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1591.92259 1408.45818 247.94413 174.44928 -418.50330 -293.28517
Hartree 2097.46721 1950.87219 1109.51361 96.00964 -334.50226 -236.78424
E(xc) -214.37375 -214.24890 -215.09056 0.34780 -0.02485 0.08381
Local -4244.37978 -3915.14436 -1942.78233 -260.81978 748.74901 526.64659
n-local -86.65328 -90.34471 -95.64361 0.95249 -1.80494 -3.72595
augment 13.45252 14.24330 15.99260 -0.30380 0.36591 1.03426
Kinetic 838.63969 842.01298 875.83568 -10.51865 5.76560 5.99717
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9806672 -3.2071677 -3.2863277 0.1169791 0.0451754 -0.0335357
in kB -0.3979631 -0.4282043 -0.4387733 0.0156184 0.0060316 -0.0044775
external PRESSURE = -0.4216469 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.288E+02 -.539E+02 -.128E+03 0.287E+02 0.547E+02 0.128E+03 0.168E+00 -.791E+00 -.659E+00 -.423E-02 -.166E-02 0.267E-02
0.487E+02 0.116E+03 0.108E+02 -.486E+02 -.119E+03 -.941E+01 -.122E+00 0.284E+01 -.138E+01 0.186E-02 0.128E-02 -.294E-02
-.299E+02 -.793E+02 -.279E+02 0.304E+02 0.808E+02 0.281E+02 -.519E+00 -.144E+01 -.182E+00 0.148E-02 -.127E-02 -.279E-02
0.155E+03 0.113E+03 -.775E+02 -.161E+03 -.115E+03 0.794E+02 0.609E+01 0.230E+01 -.195E+01 0.548E-02 -.124E-02 0.128E-02
-.171E+03 -.109E+03 0.563E+02 0.176E+03 0.114E+03 -.583E+02 -.448E+01 -.480E+01 0.211E+01 0.752E-02 0.879E-03 0.120E-02
0.139E+03 -.154E+03 -.182E+02 -.144E+03 0.159E+03 0.198E+02 0.465E+01 -.482E+01 -.160E+01 -.805E-02 0.529E-02 0.556E-03
0.347E+02 0.245E+02 0.391E+02 -.381E+02 -.266E+02 -.433E+02 0.341E+01 0.204E+01 0.422E+01 0.259E-03 0.222E-03 -.159E-03
0.535E+01 -.521E+02 0.262E+02 -.597E+01 0.566E+02 -.291E+02 0.605E+00 -.458E+01 0.284E+01 0.264E-03 -.164E-03 -.392E-03
-.302E+02 -.947E+01 -.467E+02 0.334E+02 0.982E+01 0.513E+02 -.317E+01 -.352E+00 -.461E+01 0.768E-04 -.955E-04 -.456E-03
0.136E+02 0.752E+02 -.301E+02 -.132E+02 -.805E+02 0.319E+02 -.299E+00 0.535E+01 -.183E+01 0.128E-02 -.202E-03 0.750E-03
0.413E+02 -.170E+02 -.637E+02 -.431E+02 0.201E+02 0.678E+02 0.184E+01 -.313E+01 -.419E+01 0.692E-03 -.194E-04 0.252E-03
0.642E+02 0.197E+02 0.383E+02 -.679E+02 -.194E+02 -.425E+02 0.369E+01 -.219E+00 0.419E+01 0.724E-03 -.731E-03 -.653E-03
-.804E+02 0.141E+02 0.125E+02 0.856E+02 -.163E+02 -.131E+02 -.518E+01 0.227E+01 0.509E+00 0.490E-03 -.184E-03 0.101E-02
-.108E+02 -.387E+02 0.670E+02 0.932E+01 0.409E+02 -.720E+02 0.149E+01 -.226E+01 0.494E+01 0.248E-02 0.151E-03 -.411E-03
-.310E+02 -.609E+02 -.384E+02 0.313E+02 0.649E+02 0.422E+02 -.244E+00 -.404E+01 -.383E+01 0.114E-02 -.272E-03 0.405E-03
0.783E+02 0.215E+01 0.429E+01 -.834E+02 -.424E+01 -.462E+01 0.517E+01 0.209E+01 0.326E+00 -.138E-02 0.218E-02 0.127E-03
0.996E+01 -.457E+02 -.629E+02 -.910E+01 0.475E+02 0.681E+02 -.849E+00 -.184E+01 -.521E+01 -.151E-02 0.454E-03 -.580E-03
0.135E+02 -.695E+02 0.394E+02 -.132E+02 0.739E+02 -.430E+02 -.347E+00 -.442E+01 0.352E+01 -.175E-02 0.809E-04 0.848E-03
-.845E+02 0.191E+03 -.356E+02 0.111E+03 -.212E+03 0.281E+02 -.266E+02 0.211E+02 0.750E+01 0.362E-02 0.528E-02 0.108E-01
-.152E+03 0.135E+03 0.344E+02 0.157E+03 -.169E+03 -.395E+02 -.539E+01 0.340E+02 0.517E+01 -.181E-01 0.169E-01 -.233E-01
0.426E+02 -.491E+02 0.160E+03 -.354E+02 0.396E+02 -.190E+03 -.725E+01 0.953E+01 0.300E+02 -.473E-01 -.216E-01 0.359E-02
-----------------------------------------------------------------------------------------------
0.274E+02 -.488E+02 -.399E+02 -.107E-12 0.355E-13 0.568E-13 -.274E+02 0.488E+02 0.399E+02 -.549E-01 0.526E-02 -.820E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.39636 9.66622 10.78683 0.068972 0.014557 0.027065
23.59971 9.89265 9.28904 -0.044287 -0.046772 -0.042387
24.16201 11.01484 9.65490 0.061335 0.110515 0.049195
4.60750 7.72263 11.47349 -0.052300 -0.027247 0.004137
8.73678 10.50104 9.66285 0.000828 -0.061443 0.037530
4.42991 11.52835 10.20264 -0.034860 -0.035425 0.015550
22.96003 9.52366 8.49148 -0.008439 -0.021664 -0.006503
24.04243 11.94886 9.08103 -0.011313 -0.040496 0.002725
24.78403 11.09105 10.55399 0.002065 -0.003185 0.003610
4.66684 6.68298 11.83003 0.011138 0.050931 -0.012919
4.24916 8.35722 12.30286 0.001067 -0.015671 0.000825
3.87972 7.77202 10.64623 0.002457 0.009657 0.011396
9.73997 10.06190 9.56453 -0.000667 0.027107 -0.007020
8.44266 10.94364 8.69885 -0.036610 0.005439 -0.022944
8.77312 11.29696 10.42557 0.006859 0.007203 0.001154
3.41139 11.10996 10.14067 0.034056 0.003056 -0.002740
4.60516 11.88203 11.23252 0.006157 -0.003050 -0.001499
4.50015 12.38665 9.51822 0.011816 -0.007665 -0.008984
5.90557 8.10828 11.02803 0.004658 -0.003067 -0.025119
7.84388 9.44834 10.03239 0.023493 -0.003469 0.000762
5.38905 10.54677 9.80480 -0.046422 0.040690 -0.023836
-----------------------------------------------------------------------------------
total drift: -0.009815 -0.006090 -0.033558
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.3237220227 eV
energy without entropy= -112.3295199280 energy(sigma->0) = -112.32565466
d Force = 0.3083868E-03[ 0.290E-03, 0.327E-03] d Energy = 0.3225669E-03-0.142E-04
d Force =-0.5904302E-01[-0.577E-01,-0.604E-01] d Ewald =-0.5904291E-01-0.108E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000323 1 .order -0.000308 -0.000327 -0.000290
(g-gl).g = 0.309E-02 g.g = 0.343E-02 gl.gl = 0.233E-02
g(Force) = 0.343E-02 g(Stress)= 0.000E+00 ortho = 0.418E-04
gamma = 1.32868
trial = 0.09385
opt step = 0.37539 (harmonic = 0.82826) maximal distance =0.00798565
next E = -112.324842 (d E = -0.00144)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 160( 1) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) : 0.1061500E-03 (-0.4946785E-01)
number of electron 53.9999970 magnetization 1.9999991
augmentation part 2.4482590 magnetization 0.0645516
free energy = -0.112323614247E+03 energy without entropy= -0.112329412153E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 160( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.8427491E-03 (-0.1068690E-02)
number of electron 53.9999970 magnetization 1.9999991
augmentation part 2.4486246 magnetization 0.0645857
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9354
0.9354
free energy = -0.112324456996E+03 energy without entropy= -0.112330254902E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 160( 3) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.1073246E-05 (-0.2526988E-04)
number of electron 53.9999970 magnetization 1.9999991
augmentation part 2.4486382 magnetization 0.0645906
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4173
0.9028 1.9317
free energy = -0.112324458070E+03 energy without entropy= -0.112330255975E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 160( 4) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.1317170E-04 (-0.1433534E-04)
number of electron 53.9999970 magnetization 1.9999991
augmentation part 2.4484334 magnetization 0.0646092
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3318
2.3709 0.9066 0.7179
free energy = -0.112324471241E+03 energy without entropy= -0.112330269147E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 160( 5) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.1456063E-04 (-0.3213915E-05)
number of electron 53.9999970 magnetization 1.9999991
augmentation part 2.4484892 magnetization 0.0645960
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2084
2.4310 0.8514 0.8514 0.6997
free energy = -0.112324485802E+03 energy without entropy= -0.112330283707E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 160( 6) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.5029177E-05 (-0.9928140E-06)
number of electron 53.9999970 magnetization 1.9999991
augmentation part 2.4484892 magnetization 0.0645960
free energy = -0.112324490831E+03 energy without entropy= -0.112330288736E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.0313 2 -59.0252 3 -58.9078 4 -59.6869 5 -59.6078
6 -59.7664 7 -42.8164 8 -42.3508 9 -42.3277 10 -41.9263
11 -41.9957 12 -41.9058 13 -41.8656 14 -41.8274 15 -41.9314
16 -42.0020 17 -42.0664 18 -42.0007 19 -80.5084 20 -80.4678
21 -80.6041
E-fermi : -4.3763 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 -25.6309 1.00000
2 -25.0546 1.00000
3 -24.9708 1.00000
4 -18.9831 1.00000
5 -17.3334 1.00000
6 -16.8320 1.00000
7 -16.5635 1.00000
8 -14.1402 1.00000
9 -13.2353 1.00000
10 -12.0159 1.00000
11 -11.7327 1.00000
12 -11.2848 1.00000
13 -11.1348 1.00000
14 -10.9134 1.00000
15 -10.8423 1.00000
16 -10.7016 1.00000
17 -10.6244 1.00000
18 -10.4598 1.00000
19 -10.3708 1.00000
20 -8.3911 1.00000
21 -7.6952 1.00000
22 -7.4282 1.00000
23 -7.2456 1.00000
24 -7.0470 1.00000
25 -6.9175 1.00000
26 -6.4683 1.00000
27 -5.4622 1.00000
28 -4.5447 1.00000
29 -1.0987 -0.00000
30 -0.5856 -0.00000
31 -0.3510 -0.00000
32 -0.3122 -0.00000
33 -0.0844 -0.00000
34 0.0229 -0.00000
35 0.0802 -0.00000
36 0.1620 -0.00000
37 0.1968 -0.00000
38 0.2299 -0.00000
39 0.2925 -0.00000
40 0.3250 -0.00000
41 0.3443 -0.00000
42 0.3932 -0.00000
43 0.4069 -0.00000
44 0.4797 -0.00000
45 0.5023 -0.00000
46 0.5203 -0.00000
47 0.5717 -0.00000
48 0.5857 -0.00000
49 0.6061 -0.00000
50 0.6258 -0.00000
51 0.6579 -0.00000
52 0.6834 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5169 1.00000
2 -24.9388 1.00000
3 -24.8649 1.00000
4 -18.5856 1.00000
5 -17.2972 1.00000
6 -16.8019 1.00000
7 -16.5363 1.00000
8 -13.6645 1.00000
9 -13.1150 1.00000
10 -11.9449 1.00000
11 -11.6615 1.00000
12 -11.0347 1.00000
13 -10.9690 1.00000
14 -10.8843 1.00000
15 -10.8037 1.00000
16 -10.6817 1.00000
17 -10.5997 1.00000
18 -10.3450 1.00000
19 -10.1379 1.00000
20 -8.0917 1.00000
21 -7.6172 1.00000
22 -7.2867 1.00000
23 -7.1529 1.00000
24 -6.8448 1.00000
25 -6.8132 1.00000
26 -6.4070 1.00000
27 -2.9476 -0.00000
28 -2.8546 -0.00000
29 -0.8138 -0.00000
30 -0.4936 -0.00000
31 -0.2336 -0.00000
32 -0.1929 -0.00000
33 -0.0405 -0.00000
34 0.1138 -0.00000
35 0.1814 -0.00000
36 0.1931 -0.00000
37 0.2756 -0.00000
38 0.2899 -0.00000
39 0.3489 -0.00000
40 0.3779 -0.00000
41 0.4417 -0.00000
42 0.4482 -0.00000
43 0.4665 -0.00000
44 0.5165 -0.00000
45 0.5348 -0.00000
46 0.5662 -0.00000
47 0.6061 -0.00000
48 0.6254 -0.00000
49 0.6487 -0.00000
50 0.6854 -0.00000
51 0.6950 -0.00000
52 0.7183 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.689 27.477 0.000 0.003 0.001 0.000 0.005 0.001
27.477 38.350 0.000 0.004 0.001 0.000 0.006 0.002
0.000 0.000 4.367 0.002 -0.000 8.147 0.005 -0.000
0.003 0.004 0.002 4.369 -0.000 0.005 8.151 -0.000
0.001 0.001 -0.000 -0.000 4.366 -0.000 -0.000 8.145
0.000 0.000 8.147 0.005 -0.000 15.209 0.008 -0.000
0.005 0.006 0.005 8.151 -0.000 0.008 15.217 -0.000
0.001 0.002 -0.000 -0.000 8.145 -0.000 -0.000 15.205
pseudopotential strength for first ion, spin component: 2
19.619 27.380 -0.012 -0.019 -0.001 -0.022 -0.035 -0.002
27.380 38.216 -0.016 -0.026 -0.002 -0.031 -0.049 -0.003
-0.012 -0.016 4.340 -0.005 -0.001 8.097 -0.010 -0.002
-0.019 -0.026 -0.005 4.333 -0.001 -0.010 8.084 -0.002
-0.001 -0.002 -0.001 -0.001 4.342 -0.002 -0.002 8.101
-0.022 -0.031 8.097 -0.010 -0.002 15.116 -0.018 -0.004
-0.035 -0.049 -0.010 8.084 -0.002 -0.018 15.093 -0.003
-0.002 -0.003 -0.002 -0.002 8.101 -0.004 -0.003 15.123
total augmentation occupancy for first ion, spin component: 1
10.227 -5.341 -1.571 -2.574 -0.039 0.569 0.925 0.006
-5.341 3.113 1.067 1.727 0.016 -0.340 -0.546 0.002
-1.571 1.067 5.121 -1.107 -0.334 -1.640 0.451 0.146
-2.574 1.727 -1.107 3.388 -0.321 0.451 -0.942 0.121
-0.039 0.016 -0.334 -0.321 5.368 0.146 0.121 -1.734
0.569 -0.340 -1.640 0.451 0.146 0.555 -0.165 -0.057
0.925 -0.546 0.451 -0.942 0.121 -0.165 0.299 -0.044
0.006 0.002 0.146 0.121 -1.734 -0.057 -0.044 0.585
total augmentation occupancy for first ion, spin component: 2
0.600 -0.400 -0.011 -0.034 -0.008 -0.013 -0.019 0.000
-0.400 0.367 0.153 0.279 0.026 -0.007 -0.015 -0.002
-0.011 0.153 0.255 0.247 0.019 -0.054 -0.008 0.001
-0.034 0.279 0.247 0.544 0.031 -0.009 -0.060 0.001
-0.008 0.026 0.019 0.031 0.116 0.001 -0.000 -0.047
-0.013 -0.007 -0.054 -0.009 0.001 0.017 -0.004 -0.001
-0.019 -0.015 -0.008 -0.060 -0.000 -0.004 0.010 -0.001
0.000 -0.002 0.001 0.001 -0.047 -0.001 -0.001 0.018
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1592.24852 1408.40112 247.83643 174.56341 -418.66901 -293.83194
Hartree 2097.82274 1950.92751 1109.28796 96.18466 -334.61478 -237.07638
E(xc) -214.36577 -214.24158 -215.08194 0.34686 -0.02602 0.08304
Local -4245.04933 -3915.17476 -1942.45211 -261.14815 748.99337 527.42659
n-local -86.64552 -90.34186 -95.61167 0.95699 -1.79573 -3.73392
augment 13.44818 14.24147 15.98347 -0.30124 0.36824 1.03850
Kinetic 838.60225 842.02362 875.74349 -10.51955 5.78104 6.04044
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9947774 -3.2203402 -3.3502239 0.0829763 0.0371021 -0.0536714
in kB -0.3998470 -0.4299630 -0.4473044 0.0110786 0.0049537 -0.0071659
external PRESSURE = -0.4257048 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.286E+02 -.537E+02 -.128E+03 0.285E+02 0.545E+02 0.129E+03 0.153E+00 -.767E+00 -.659E+00 -.218E-02 0.155E-02 -.838E-04
0.488E+02 0.116E+03 0.107E+02 -.487E+02 -.119E+03 -.940E+01 -.118E+00 0.284E+01 -.139E+01 -.271E-04 -.872E-03 0.611E-03
-.298E+02 -.792E+02 -.280E+02 0.304E+02 0.807E+02 0.282E+02 -.538E+00 -.145E+01 -.193E+00 0.399E-03 0.743E-03 0.940E-03
0.155E+03 0.113E+03 -.774E+02 -.161E+03 -.115E+03 0.793E+02 0.608E+01 0.230E+01 -.195E+01 -.240E-02 0.121E-02 -.886E-03
-.171E+03 -.109E+03 0.566E+02 0.175E+03 0.114E+03 -.587E+02 -.447E+01 -.480E+01 0.212E+01 -.191E-02 0.187E-02 -.301E-03
0.139E+03 -.154E+03 -.183E+02 -.144E+03 0.159E+03 0.199E+02 0.467E+01 -.479E+01 -.160E+01 0.112E-02 -.226E-02 0.319E-03
0.346E+02 0.245E+02 0.391E+02 -.380E+02 -.266E+02 -.433E+02 0.340E+01 0.205E+01 0.422E+01 -.714E-04 -.214E-03 -.137E-03
0.537E+01 -.521E+02 0.263E+02 -.599E+01 0.566E+02 -.291E+02 0.609E+00 -.458E+01 0.285E+01 0.605E-04 0.700E-04 0.333E-04
-.302E+02 -.944E+01 -.466E+02 0.334E+02 0.979E+01 0.513E+02 -.318E+01 -.348E+00 -.460E+01 0.848E-04 0.354E-05 0.659E-04
0.137E+02 0.752E+02 -.300E+02 -.134E+02 -.805E+02 0.318E+02 -.293E+00 0.536E+01 -.182E+01 -.388E-03 0.105E-03 -.173E-04
0.412E+02 -.170E+02 -.637E+02 -.430E+02 0.201E+02 0.679E+02 0.183E+01 -.313E+01 -.419E+01 -.471E-03 0.186E-03 -.197E-03
0.642E+02 0.195E+02 0.383E+02 -.679E+02 -.192E+02 -.424E+02 0.370E+01 -.231E+00 0.418E+01 -.326E-03 0.274E-03 0.287E-04
-.804E+02 0.139E+02 0.128E+02 0.856E+02 -.162E+02 -.134E+02 -.519E+01 0.226E+01 0.532E+00 0.868E-04 0.117E-03 -.151E-03
-.106E+02 -.387E+02 0.670E+02 0.908E+01 0.409E+02 -.719E+02 0.151E+01 -.226E+01 0.492E+01 -.220E-03 0.206E-03 0.431E-04
-.310E+02 -.609E+02 -.383E+02 0.313E+02 0.650E+02 0.421E+02 -.246E+00 -.404E+01 -.382E+01 -.470E-03 0.377E-03 0.142E-03
0.783E+02 0.236E+01 0.436E+01 -.835E+02 -.448E+01 -.470E+01 0.518E+01 0.212E+01 0.332E+00 0.320E-03 -.330E-03 0.970E-05
0.101E+02 -.457E+02 -.629E+02 -.921E+01 0.476E+02 0.681E+02 -.845E+00 -.184E+01 -.521E+01 0.226E-03 -.499E-03 -.101E-03
0.136E+02 -.695E+02 0.395E+02 -.133E+02 0.739E+02 -.430E+02 -.341E+00 -.441E+01 0.352E+01 0.169E-03 -.529E-03 0.605E-04
-.840E+02 0.191E+03 -.352E+02 0.111E+03 -.212E+03 0.276E+02 -.265E+02 0.211E+02 0.759E+01 -.422E-02 -.185E-02 -.343E-02
-.153E+03 0.136E+03 0.335E+02 0.158E+03 -.170E+03 -.386E+02 -.551E+01 0.340E+02 0.507E+01 0.174E-02 -.317E-02 0.884E-02
0.416E+02 -.498E+02 0.160E+03 -.342E+02 0.404E+02 -.190E+03 -.749E+01 0.937E+01 0.300E+02 0.107E-01 0.976E-02 0.102E-02
-----------------------------------------------------------------------------------------------
0.276E+02 -.488E+02 -.400E+02 -.853E-13 0.853E-13 -.284E-13 -.276E+02 0.488E+02 0.399E+02 0.228E-02 0.675E-02 0.682E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.39817 9.66538 10.78942 0.059060 0.014484 0.000643
23.59899 9.89312 9.28983 -0.036598 -0.037004 -0.044471
24.16200 11.01540 9.65604 0.045115 0.073901 0.035396
4.60562 7.72349 11.47294 -0.045835 -0.006032 0.004261
8.73540 10.50128 9.66273 -0.023472 -0.044669 0.018139
4.43210 11.52690 10.20283 -0.007185 -0.007742 0.005351
22.96061 9.52270 8.49111 0.000481 -0.009921 0.009326
24.04192 11.94833 9.08123 -0.008567 -0.027825 0.001765
24.78487 11.09098 10.55454 -0.000836 -0.000649 0.004354
4.66362 6.68369 11.82743 0.012106 0.034966 -0.006552
4.24870 8.35747 12.30378 0.007637 -0.020194 -0.005509
3.87683 7.77537 10.64672 0.006629 0.011004 0.008061
9.73885 10.06519 9.56032 0.014429 0.018282 -0.005779
8.43634 10.94364 8.69924 -0.031828 -0.006212 -0.002915
8.77228 11.29796 10.42483 0.007574 0.000889 0.000617
3.41606 11.10524 10.14005 0.003858 -0.005900 -0.002770
4.60619 11.88150 11.23253 0.003246 -0.002230 0.001291
4.50088 12.38523 9.51794 0.003250 -0.008966 -0.001159
5.90463 8.10755 11.02690 -0.015346 -0.001536 -0.018034
7.84635 9.44602 10.03573 0.026764 0.007938 0.006878
5.39504 10.54962 9.80484 -0.020483 0.017416 -0.008892
-----------------------------------------------------------------------------------
total drift: -0.012182 -0.004550 -0.032814
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.3244908311 eV
energy without entropy= -112.3302887365 energy(sigma->0) = -112.32642347
d Force = 0.7590600E-03[ 0.649E-03, 0.870E-03] d Energy = 0.7688084E-03-0.975E-05
d Force =-0.1611831E+00[-0.149E+00,-0.173E+00] d Ewald =-0.1611800E+00-0.308E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 161( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.2900809E-02 (-0.1988305E+00)
number of electron 53.9999962 magnetization 1.9999991
augmentation part 2.4466226 magnetization 0.0647645
free energy = -0.112321584993E+03 energy without entropy= -0.112327382899E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 161( 2) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.3500088E-02 (-0.4406460E-02)
number of electron 53.9999962 magnetization 1.9999991
augmentation part 2.4475490 magnetization 0.0648399
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9053
0.9053
free energy = -0.112325085082E+03 energy without entropy= -0.112330882987E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 161( 3) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.2342723E-04 (-0.9934827E-04)
number of electron 53.9999962 magnetization 1.9999991
augmentation part 2.4474075 magnetization 0.0648600
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3851
0.8883 1.8819
free energy = -0.112325108509E+03 energy without entropy= -0.112330906414E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 161( 4) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.4180893E-04 (-0.6372422E-04)
number of electron 53.9999962 magnetization 1.9999991
augmentation part 2.4468943 magnetization 0.0649042
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3198
2.3631 0.9030 0.6932
free energy = -0.112325150318E+03 energy without entropy= -0.112330948223E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 161( 5) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.7077439E-04 (-0.1377650E-04)
number of electron 53.9999962 magnetization 1.9999991
augmentation part 2.4470373 magnetization 0.0648743
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1974
2.4157 0.8442 0.8442 0.6857
free energy = -0.112325221092E+03 energy without entropy= -0.112331018998E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 161( 6) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.1500112E-04 (-0.5202577E-05)
number of electron 53.9999962 magnetization 1.9999991
augmentation part 2.4472386 magnetization 0.0648574
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1744
2.4518 1.0474 1.0474 0.6923 0.6330
free energy = -0.112325236093E+03 energy without entropy= -0.112331033999E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 161( 7) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1398119E-04 (-0.5344323E-06)
number of electron 53.9999962 magnetization 1.9999991
augmentation part 2.4472281 magnetization 0.0648583
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1769
2.4340 1.1707 1.1707 0.8230 0.8230 0.6400
free energy = -0.112325250075E+03 energy without entropy= -0.112331047980E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 161( 8) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1736018E-04 (-0.2236575E-06)
number of electron 53.9999962 magnetization 1.9999991
augmentation part 2.4472388 magnetization 0.0648577
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2340
2.5016 1.8547 0.9557 0.9557 1.0469 0.7074 0.6163
free energy = -0.112325267435E+03 energy without entropy= -0.112331065340E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 161( 9) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1278302E-04 (-0.1102676E-06)
number of electron 53.9999962 magnetization 1.9999991
augmentation part 2.4472291 magnetization 0.0648596
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2025
2.5368 1.9829 0.9836 0.9836 0.8994 0.8994 0.7132 0.6213
free energy = -0.112325280218E+03 energy without entropy= -0.112331078123E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 161( 10) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.6808474E-05 (-0.2878265E-07)
number of electron 53.9999962 magnetization 1.9999991
augmentation part 2.4472291 magnetization 0.0648596
free energy = -0.112325287026E+03 energy without entropy= -0.112331084932E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.0350 2 -59.0274 3 -58.9093 4 -59.6914 5 -59.6056
6 -59.7612 7 -42.8103 8 -42.3558 9 -42.3310 10 -41.9404
11 -41.9970 12 -41.9124 13 -41.8746 14 -41.8093 15 -41.9283
16 -42.0181 17 -42.0666 18 -41.9926 19 -80.5109 20 -80.4651
21 -80.5992
E-fermi : -4.3886 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 -25.6256 1.00000
2 -25.0513 1.00000
3 -24.9629 1.00000
4 -18.9784 1.00000
5 -17.3290 1.00000
6 -16.8303 1.00000
7 -16.5633 1.00000
8 -14.1376 1.00000
9 -13.2328 1.00000
10 -12.0125 1.00000
11 -11.7280 1.00000
12 -11.2814 1.00000
13 -11.1322 1.00000
14 -10.9137 1.00000
15 -10.8428 1.00000
16 -10.7041 1.00000
17 -10.6096 1.00000
18 -10.4652 1.00000
19 -10.3683 1.00000
20 -8.3945 1.00000
21 -7.6978 1.00000
22 -7.4282 1.00000
23 -7.2519 1.00000
24 -7.0433 1.00000
25 -6.9103 1.00000
26 -6.4700 1.00000
27 -5.4585 1.00000
28 -4.5569 1.00000
29 -1.1040 -0.00000
30 -0.5883 -0.00000
31 -0.3490 -0.00000
32 -0.3141 -0.00000
33 -0.0827 -0.00000
34 0.0210 -0.00000
35 0.0761 -0.00000
36 0.1613 -0.00000
37 0.1934 -0.00000
38 0.2289 -0.00000
39 0.2889 -0.00000
40 0.3232 -0.00000
41 0.3447 -0.00000
42 0.3920 -0.00000
43 0.4086 -0.00000
44 0.4794 -0.00000
45 0.5021 -0.00000
46 0.5202 -0.00000
47 0.5751 -0.00000
48 0.5872 -0.00000
49 0.6078 -0.00000
50 0.6252 -0.00000
51 0.6523 -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 -25.5112 1.00000
2 -24.9350 1.00000
3 -24.8568 1.00000
4 -18.5811 1.00000
5 -17.2929 1.00000
6 -16.8002 1.00000
7 -16.5362 1.00000
8 -13.6607 1.00000
9 -13.1119 1.00000
10 -11.9411 1.00000
11 -11.6568 1.00000
12 -11.0333 1.00000
13 -10.9651 1.00000
14 -10.8836 1.00000
15 -10.8042 1.00000
16 -10.6840 1.00000
17 -10.5849 1.00000
18 -10.3424 1.00000
19 -10.1458 1.00000
20 -8.0952 1.00000
21 -7.6186 1.00000
22 -7.2860 1.00000
23 -7.1575 1.00000
24 -6.8412 1.00000
25 -6.8072 1.00000
26 -6.4082 1.00000
27 -2.9428 -0.00000
28 -2.8685 -0.00000
29 -0.8192 -0.00000
30 -0.4999 -0.00000
31 -0.2365 -0.00000
32 -0.1925 -0.00000
33 -0.0419 -0.00000
34 0.1101 -0.00000
35 0.1753 -0.00000
36 0.1955 -0.00000
37 0.2720 -0.00000
38 0.2887 -0.00000
39 0.3460 -0.00000
40 0.3787 -0.00000
41 0.4403 -0.00000
42 0.4454 -0.00000
43 0.4603 -0.00000
44 0.5119 -0.00000
45 0.5332 -0.00000
46 0.5607 -0.00000
47 0.6049 -0.00000
48 0.6256 -0.00000
49 0.6487 -0.00000
50 0.6829 -0.00000
51 0.6949 -0.00000
52 0.7173 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.689 27.477 0.000 0.003 0.001 0.001 0.005 0.001
27.477 38.351 0.001 0.004 0.001 0.001 0.007 0.002
0.000 0.001 4.367 0.002 -0.000 8.147 0.005 -0.000
0.003 0.004 0.002 4.369 -0.000 0.005 8.151 -0.000
0.001 0.001 -0.000 -0.000 4.366 -0.000 -0.000 8.145
0.001 0.001 8.147 0.005 -0.000 15.209 0.008 -0.000
0.005 0.007 0.005 8.151 -0.000 0.008 15.217 -0.000
0.001 0.002 -0.000 -0.000 8.145 -0.000 -0.000 15.205
pseudopotential strength for first ion, spin component: 2
19.619 27.380 -0.012 -0.018 -0.001 -0.022 -0.034 -0.002
27.380 38.217 -0.016 -0.026 -0.002 -0.030 -0.048 -0.003
-0.012 -0.016 4.340 -0.005 -0.001 8.097 -0.010 -0.002
-0.018 -0.026 -0.005 4.333 -0.001 -0.010 8.084 -0.002
-0.001 -0.002 -0.001 -0.001 4.342 -0.002 -0.002 8.100
-0.022 -0.030 8.097 -0.010 -0.002 15.116 -0.018 -0.004
-0.034 -0.048 -0.010 8.084 -0.002 -0.018 15.092 -0.003
-0.002 -0.003 -0.002 -0.002 8.100 -0.004 -0.003 15.123
total augmentation occupancy for first ion, spin component: 1
10.190 -5.319 -1.571 -2.572 -0.026 0.569 0.925 0.001
-5.319 3.100 1.066 1.726 0.008 -0.340 -0.545 0.004
-1.571 1.066 5.117 -1.096 -0.322 -1.639 0.447 0.141
-2.572 1.726 -1.096 3.376 -0.324 0.446 -0.937 0.122
-0.026 0.008 -0.322 -0.324 5.340 0.141 0.122 -1.723
0.569 -0.340 -1.639 0.446 0.141 0.555 -0.163 -0.055
0.925 -0.545 0.447 -0.937 0.122 -0.163 0.297 -0.045
0.001 0.004 0.141 0.122 -1.723 -0.055 -0.045 0.581
total augmentation occupancy for first ion, spin component: 2
0.599 -0.400 -0.011 -0.034 -0.008 -0.013 -0.019 0.000
-0.400 0.366 0.152 0.280 0.025 -0.008 -0.015 -0.002
-0.011 0.152 0.254 0.247 0.018 -0.054 -0.008 0.001
-0.034 0.280 0.247 0.546 0.030 -0.009 -0.060 0.001
-0.008 0.025 0.018 0.030 0.116 0.001 0.000 -0.047
-0.013 -0.008 -0.054 -0.009 0.001 0.017 -0.004 -0.001
-0.019 -0.015 -0.008 -0.060 0.000 -0.004 0.010 -0.001
0.000 -0.002 0.001 0.001 -0.047 -0.001 -0.001 0.018
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1592.88493 1408.22918 247.62260 174.80253 -418.99237 -294.89870
Hartree 2098.53359 1951.01586 1108.83217 96.53045 -334.83895 -237.64506
E(xc) -214.34795 -214.22548 -215.06305 0.34511 -0.02855 0.08126
Local -4246.37235 -3915.15646 -1941.77899 -261.80320 749.47538 528.94549
n-local -86.63511 -90.33597 -95.55211 0.96798 -1.77981 -3.74850
augment 13.44043 14.23808 15.96675 -0.29612 0.37287 1.04750
Kinetic 838.51934 842.04168 875.54961 -10.51901 5.81474 6.12599
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0329646 -3.2489522 -3.4788912 0.0277358 0.0233240 -0.0920157
in kB -0.4049456 -0.4337831 -0.4644834 0.0037031 0.0031141 -0.0122855
external PRESSURE = -0.4344040 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.283E+02 -.533E+02 -.129E+03 0.282E+02 0.541E+02 0.130E+03 0.132E+00 -.724E+00 -.657E+00 -.134E-02 0.214E-03 0.489E-03
0.490E+02 0.115E+03 0.107E+02 -.490E+02 -.118E+03 -.937E+01 -.109E+00 0.283E+01 -.141E+01 0.532E-03 -.186E-03 -.412E-03
-.298E+02 -.790E+02 -.281E+02 0.304E+02 0.805E+02 0.283E+02 -.573E+00 -.149E+01 -.213E+00 0.430E-03 -.361E-03 -.422E-03
0.155E+03 0.112E+03 -.772E+02 -.161E+03 -.114E+03 0.791E+02 0.608E+01 0.231E+01 -.195E+01 -.110E-02 0.303E-03 0.223E-03
-.170E+03 -.110E+03 0.571E+02 0.175E+03 0.114E+03 -.593E+02 -.444E+01 -.479E+01 0.213E+01 -.513E-03 0.203E-03 0.328E-03
0.140E+03 -.153E+03 -.184E+02 -.145E+03 0.158E+03 0.200E+02 0.474E+01 -.472E+01 -.160E+01 -.109E-02 -.379E-03 0.331E-03
0.344E+02 0.246E+02 0.391E+02 -.377E+02 -.267E+02 -.433E+02 0.337E+01 0.206E+01 0.422E+01 0.136E-03 -.428E-04 -.703E-04
0.541E+01 -.520E+02 0.264E+02 -.603E+01 0.566E+02 -.293E+02 0.618E+00 -.458E+01 0.287E+01 0.955E-04 -.870E-04 -.693E-04
-.303E+02 -.938E+01 -.466E+02 0.335E+02 0.972E+01 0.512E+02 -.319E+01 -.341E+00 -.460E+01 0.121E-03 -.723E-04 -.721E-04
0.139E+02 0.753E+02 -.298E+02 -.136E+02 -.807E+02 0.316E+02 -.281E+00 0.538E+01 -.181E+01 -.233E-03 0.162E-03 0.207E-04
0.410E+02 -.169E+02 -.638E+02 -.428E+02 0.200E+02 0.679E+02 0.181E+01 -.311E+01 -.420E+01 -.166E-03 0.418E-04 -.522E-04
0.644E+02 0.191E+02 0.382E+02 -.681E+02 -.188E+02 -.423E+02 0.371E+01 -.255E+00 0.417E+01 -.203E-03 0.113E-03 0.528E-04
-.805E+02 0.136E+02 0.134E+02 0.857E+02 -.158E+02 -.139E+02 -.521E+01 0.224E+01 0.578E+00 -.806E-04 0.126E-03 0.474E-05
-.102E+02 -.386E+02 0.670E+02 0.862E+01 0.408E+02 -.718E+02 0.155E+01 -.224E+01 0.489E+01 -.108E-03 0.106E-04 0.395E-04
-.311E+02 -.610E+02 -.382E+02 0.313E+02 0.650E+02 0.420E+02 -.251E+00 -.405E+01 -.381E+01 -.135E-03 0.753E-04 0.132E-03
0.784E+02 0.277E+01 0.450E+01 -.836E+02 -.496E+01 -.485E+01 0.519E+01 0.217E+01 0.344E+00 -.137E-03 -.162E-03 0.273E-04
0.102E+02 -.458E+02 -.629E+02 -.941E+01 0.476E+02 0.681E+02 -.834E+00 -.185E+01 -.521E+01 -.147E-03 -.966E-04 0.953E-04
0.139E+02 -.694E+02 0.395E+02 -.136E+02 0.738E+02 -.430E+02 -.330E+00 -.440E+01 0.352E+01 -.206E-03 -.142E-03 0.101E-03
-.831E+02 0.191E+03 -.343E+02 0.109E+03 -.212E+03 0.266E+02 -.264E+02 0.212E+02 0.778E+01 -.215E-02 0.626E-03 0.111E-02
-.154E+03 0.137E+03 0.319E+02 0.160E+03 -.171E+03 -.368E+02 -.573E+01 0.341E+02 0.489E+01 -.233E-02 0.122E-02 -.279E-03
0.398E+02 -.510E+02 0.160E+03 -.318E+02 0.420E+02 -.190E+03 -.794E+01 0.906E+01 0.301E+02 -.322E-02 -.146E-02 0.426E-03
-----------------------------------------------------------------------------------------------
0.281E+02 -.489E+02 -.401E+02 -.142E-13 0.142E-12 -.284E-13 -.281E+02 0.489E+02 0.400E+02 -.118E-01 0.109E-03 0.201E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.40179 9.66369 10.79460 0.045608 0.013723 -0.055179
23.59753 9.89404 9.29139 -0.021968 -0.019862 -0.049296
24.16197 11.01653 9.65832 0.014134 0.003197 0.010636
4.60185 7.72522 11.47185 -0.028925 0.037039 0.003200
8.73263 10.50175 9.66248 -0.073599 -0.011393 -0.020892
4.43647 11.52400 10.20321 0.052848 0.044143 -0.015923
22.96176 9.52080 8.49035 0.016902 0.013305 0.040785
24.04091 11.94727 9.08162 -0.003817 -0.002336 -0.000003
24.78657 11.09085 10.55562 -0.007546 0.004566 0.006095
4.65717 6.68510 11.82222 0.013153 0.002400 0.006626
4.24779 8.35798 12.30564 0.019647 -0.029222 -0.018310
3.87106 7.78208 10.64770 0.014748 0.013966 0.002267
9.73660 10.07176 9.55191 0.042923 0.000881 -0.003646
8.42371 10.94364 8.70001 -0.022078 -0.030354 0.038926
8.77062 11.29997 10.42336 0.007653 -0.011450 -0.000190
3.42539 11.09581 10.13881 -0.054559 -0.023555 -0.002631
4.60823 11.88043 11.23253 -0.002857 -0.001617 0.006558
4.50234 12.38238 9.51737 -0.013897 -0.011945 0.013908
5.90274 8.10607 11.02464 -0.052769 0.000764 -0.001972
7.85127 9.44137 10.04242 0.029609 0.038630 0.013810
5.40702 10.55533 9.80492 0.024789 -0.030879 0.025235
-----------------------------------------------------------------------------------
total drift: -0.002328 -0.003164 -0.033882
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.3252870263 eV
energy without entropy= -112.3310849316 energy(sigma->0) = -112.32721966
d Force = 0.7968405E-03[ 0.297E-03, 0.130E-02] d Energy = 0.7961952E-03 0.645E-06
d Force =-0.2507451E+00[-0.203E+00,-0.298E+00] d Ewald =-0.2507177E+00-0.274E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 162( 1) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.2607784E-03 (-0.1747478E-01)
number of electron 53.9999959 magnetization 1.9999992
augmentation part 2.4466336 magnetization 0.0649180
free energy = -0.112325019439E+03 energy without entropy= -0.112330817345E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 162( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.3092698E-03 (-0.3842210E-03)
number of electron 53.9999959 magnetization 1.9999992
augmentation part 2.4468289 magnetization 0.0649404
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9074
0.9074
free energy = -0.112325328709E+03 energy without entropy= -0.112331126615E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 162( 3) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) :-0.7954804E-07 (-0.8832741E-05)
number of electron 53.9999959 magnetization 1.9999992
augmentation part 2.4468289 magnetization 0.0649404
free energy = -0.112325328789E+03 energy without entropy= -0.112331126694E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.0363 2 -59.0278 3 -58.9094 4 -59.6931 5 -59.6048
6 -59.7577 7 -42.8076 8 -42.3569 9 -42.3325 10 -41.9428
11 -41.9981 12 -41.9161 13 -41.8752 14 -41.8055 15 -41.9273
16 -42.0203 17 -42.0658 18 -41.9878 19 -80.5109 20 -80.4669
21 -80.5977
E-fermi : -4.3921 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 -25.6241 1.00000
2 -25.0500 1.00000
3 -24.9613 1.00000
4 -18.9768 1.00000
5 -17.3275 1.00000
6 -16.8291 1.00000
7 -16.5635 1.00000
8 -14.1367 1.00000
9 -13.2319 1.00000
10 -12.0111 1.00000
11 -11.7269 1.00000
12 -11.2802 1.00000
13 -11.1311 1.00000
14 -10.9134 1.00000
15 -10.8428 1.00000
16 -10.7045 1.00000
17 -10.6052 1.00000
18 -10.4666 1.00000
19 -10.3678 1.00000
20 -8.3954 1.00000
21 -7.6987 1.00000
22 -7.4279 1.00000
23 -7.2548 1.00000
24 -7.0421 1.00000
25 -6.9084 1.00000
26 -6.4710 1.00000
27 -5.4575 1.00000
28 -4.5605 1.00000
29 -1.1055 -0.00000
30 -0.5888 -0.00000
31 -0.3489 -0.00000
32 -0.3140 -0.00000
33 -0.0816 -0.00000
34 0.0218 -0.00000
35 0.0753 -0.00000
36 0.1595 -0.00000
37 0.1921 -0.00000
38 0.2279 -0.00000
39 0.2884 -0.00000
40 0.3212 -0.00000
41 0.3432 -0.00000
42 0.3910 -0.00000
43 0.4084 -0.00000
44 0.4785 -0.00000
45 0.5010 -0.00000
46 0.5195 -0.00000
47 0.5711 -0.00000
48 0.5834 -0.00000
49 0.6045 -0.00000
50 0.6240 -0.00000
51 0.6517 -0.00000
52 0.6795 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5096 1.00000
2 -24.9336 1.00000
3 -24.8550 1.00000
4 -18.5796 1.00000
5 -17.2914 1.00000
6 -16.7990 1.00000
7 -16.5364 1.00000
8 -13.6594 1.00000
9 -13.1109 1.00000
10 -11.9397 1.00000
11 -11.6558 1.00000
12 -11.0324 1.00000
13 -10.9638 1.00000
14 -10.8829 1.00000
15 -10.8042 1.00000
16 -10.6844 1.00000
17 -10.5804 1.00000
18 -10.3419 1.00000
19 -10.1480 1.00000
20 -8.0963 1.00000
21 -7.6193 1.00000
22 -7.2857 1.00000
23 -7.1599 1.00000
24 -6.8400 1.00000
25 -6.8056 1.00000
26 -6.4090 1.00000
27 -2.9413 -0.00000
28 -2.8731 -0.00000
29 -0.8207 -0.00000
30 -0.4987 -0.00000
31 -0.2367 -0.00000
32 -0.1918 -0.00000
33 -0.0403 -0.00000
34 0.1101 -0.00000
35 0.1761 -0.00000
36 0.1922 -0.00000
37 0.2723 -0.00000
38 0.2887 -0.00000
39 0.3440 -0.00000
40 0.3784 -0.00000
41 0.4367 -0.00000
42 0.4438 -0.00000
43 0.4593 -0.00000
44 0.5108 -0.00000
45 0.5323 -0.00000
46 0.5599 -0.00000
47 0.6044 -0.00000
48 0.6231 -0.00000
49 0.6469 -0.00000
50 0.6807 -0.00000
51 0.6939 -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
19.689 27.477 0.000 0.003 0.001 0.001 0.005 0.001
27.477 38.351 0.001 0.004 0.001 0.001 0.007 0.002
0.000 0.001 4.367 0.002 -0.000 8.147 0.005 -0.000
0.003 0.004 0.002 4.369 -0.000 0.005 8.151 -0.000
0.001 0.001 -0.000 -0.000 4.366 -0.000 -0.000 8.145
0.001 0.001 8.147 0.005 -0.000 15.209 0.008 -0.000
0.005 0.007 0.005 8.151 -0.000 0.008 15.217 -0.000
0.001 0.002 -0.000 -0.000 8.145 -0.000 -0.000 15.205
pseudopotential strength for first ion, spin component: 2
19.619 27.381 -0.011 -0.018 -0.001 -0.022 -0.034 -0.002
27.381 38.217 -0.016 -0.026 -0.002 -0.030 -0.048 -0.003
-0.011 -0.016 4.340 -0.005 -0.001 8.097 -0.010 -0.002
-0.018 -0.026 -0.005 4.333 -0.001 -0.010 8.084 -0.002
-0.001 -0.002 -0.001 -0.001 4.342 -0.002 -0.002 8.100
-0.022 -0.030 8.097 -0.010 -0.002 15.116 -0.018 -0.004
-0.034 -0.048 -0.010 8.084 -0.002 -0.018 15.092 -0.003
-0.002 -0.003 -0.002 -0.002 8.100 -0.004 -0.003 15.123
total augmentation occupancy for first ion, spin component: 1
10.181 -5.314 -1.572 -2.573 -0.020 0.570 0.925 -0.001
-5.314 3.098 1.065 1.727 0.004 -0.340 -0.546 0.006
-1.572 1.065 5.116 -1.092 -0.318 -1.638 0.445 0.140
-2.573 1.727 -1.092 3.374 -0.325 0.445 -0.936 0.123
-0.020 0.004 -0.318 -0.325 5.332 0.140 0.122 -1.720
0.570 -0.340 -1.638 0.445 0.140 0.555 -0.162 -0.055
0.925 -0.546 0.445 -0.936 0.122 -0.162 0.296 -0.045
-0.001 0.006 0.140 0.123 -1.720 -0.055 -0.045 0.580
total augmentation occupancy for first ion, spin component: 2
0.599 -0.400 -0.011 -0.034 -0.007 -0.013 -0.019 0.000
-0.400 0.366 0.152 0.281 0.025 -0.008 -0.015 -0.002
-0.011 0.152 0.253 0.247 0.018 -0.054 -0.008 0.001
-0.034 0.281 0.247 0.547 0.029 -0.009 -0.061 0.001
-0.007 0.025 0.018 0.029 0.116 0.001 0.000 -0.047
-0.013 -0.008 -0.054 -0.009 0.001 0.017 -0.004 -0.001
-0.019 -0.015 -0.008 -0.061 0.000 -0.004 0.010 -0.001
0.000 -0.002 0.001 0.001 -0.047 -0.001 -0.001 0.018
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1593.06969 1408.16344 247.55959 174.87623 -419.08613 -295.20808
Hartree 2098.75293 1951.04089 1108.69928 96.63399 -334.90639 -237.81287
E(xc) -214.34216 -214.22040 -215.05728 0.34466 -0.02936 0.08051
Local -4246.76760 -3915.13508 -1941.57556 -261.99870 749.61850 529.38994
n-local -86.63169 -90.33430 -95.53247 0.97145 -1.77508 -3.75085
augment 13.43848 14.23729 15.96245 -0.29446 0.37438 1.05030
Kinetic 838.49435 842.04894 875.49131 -10.51799 5.82769 6.15059
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0418679 -3.2550735 -3.5085371 0.0151754 0.0236113 -0.1004670
in kB -0.4061343 -0.4346004 -0.4684416 0.0020261 0.0031525 -0.0134138
external PRESSURE = -0.4363921 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.282E+02 -.532E+02 -.129E+03 0.281E+02 0.540E+02 0.130E+03 0.127E+00 -.713E+00 -.652E+00 -.700E-02 -.370E-02 0.552E-02
0.491E+02 0.115E+03 0.107E+02 -.490E+02 -.118E+03 -.936E+01 -.106E+00 0.283E+01 -.142E+01 0.330E-02 0.222E-02 -.521E-02
-.298E+02 -.790E+02 -.282E+02 0.304E+02 0.805E+02 0.284E+02 -.583E+00 -.150E+01 -.219E+00 0.264E-02 -.224E-02 -.489E-02
0.155E+03 0.112E+03 -.771E+02 -.161E+03 -.114E+03 0.790E+02 0.607E+01 0.231E+01 -.196E+01 0.988E-02 -.273E-02 0.287E-02
-.170E+03 -.110E+03 0.573E+02 0.175E+03 0.114E+03 -.595E+02 -.444E+01 -.478E+01 0.213E+01 0.138E-01 0.101E-02 0.252E-02
0.141E+03 -.153E+03 -.184E+02 -.145E+03 0.158E+03 0.200E+02 0.476E+01 -.470E+01 -.160E+01 -.142E-01 0.894E-02 0.164E-02
0.343E+02 0.246E+02 0.391E+02 -.377E+02 -.267E+02 -.433E+02 0.336E+01 0.206E+01 0.421E+01 0.445E-03 0.375E-03 -.291E-03
0.542E+01 -.520E+02 0.264E+02 -.605E+01 0.566E+02 -.293E+02 0.620E+00 -.458E+01 0.288E+01 0.459E-03 -.302E-03 -.691E-03
-.304E+02 -.936E+01 -.466E+02 0.335E+02 0.970E+01 0.512E+02 -.320E+01 -.339E+00 -.460E+01 0.113E-03 -.184E-03 -.813E-03
0.139E+02 0.753E+02 -.297E+02 -.136E+02 -.807E+02 0.315E+02 -.278E+00 0.539E+01 -.180E+01 0.231E-02 -.408E-03 0.144E-02
0.410E+02 -.169E+02 -.638E+02 -.427E+02 0.200E+02 0.679E+02 0.181E+01 -.311E+01 -.420E+01 0.130E-02 -.188E-03 0.582E-03
0.644E+02 0.190E+02 0.381E+02 -.681E+02 -.187E+02 -.423E+02 0.371E+01 -.262E+00 0.417E+01 0.133E-02 -.146E-02 -.101E-02
-.805E+02 0.135E+02 0.135E+02 0.858E+02 -.157E+02 -.141E+02 -.522E+01 0.223E+01 0.592E+00 0.814E-03 -.395E-03 0.193E-02
-.101E+02 -.386E+02 0.669E+02 0.848E+01 0.408E+02 -.718E+02 0.156E+01 -.224E+01 0.488E+01 0.456E-02 0.104E-03 -.543E-03
-.311E+02 -.610E+02 -.381E+02 0.314E+02 0.651E+02 0.419E+02 -.253E+00 -.405E+01 -.381E+01 0.213E-02 -.666E-03 0.801E-03
0.784E+02 0.288E+01 0.454E+01 -.836E+02 -.510E+01 -.489E+01 0.519E+01 0.218E+01 0.348E+00 -.243E-02 0.379E-02 0.372E-03
0.103E+02 -.458E+02 -.629E+02 -.947E+01 0.477E+02 0.681E+02 -.831E+00 -.186E+01 -.520E+01 -.259E-02 0.643E-03 -.874E-03
0.140E+02 -.694E+02 0.395E+02 -.137E+02 0.738E+02 -.430E+02 -.326E+00 -.440E+01 0.352E+01 -.305E-02 0.132E-04 0.164E-02
-.828E+02 0.191E+03 -.341E+02 0.109E+03 -.213E+03 0.263E+02 -.264E+02 0.212E+02 0.783E+01 0.698E-02 0.921E-02 0.199E-01
-.154E+03 0.137E+03 0.315E+02 0.160E+03 -.171E+03 -.363E+02 -.579E+01 0.342E+02 0.484E+01 -.310E-01 0.294E-01 -.401E-01
0.393E+02 -.514E+02 0.160E+03 -.311E+02 0.424E+02 -.190E+03 -.806E+01 0.897E+01 0.301E+02 -.829E-01 -.397E-01 0.766E-02
-----------------------------------------------------------------------------------------------
0.283E+02 -.489E+02 -.401E+02 0.114E-12 0.782E-13 -.284E-13 -.282E+02 0.489E+02 0.401E+02 -.931E-01 0.368E-02 -.756E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.40287 9.66319 10.79614 0.040323 0.012448 -0.069045
23.59709 9.89432 9.29186 -0.016912 -0.015390 -0.051176
24.16196 11.01686 9.65899 0.005279 -0.017481 0.003211
4.60073 7.72573 11.47153 -0.025733 0.050680 0.002687
8.73181 10.50189 9.66241 -0.088794 -0.001131 -0.033362
4.43777 11.52313 10.20332 0.068726 0.058171 -0.022233
22.96210 9.52023 8.49013 0.021926 0.020230 0.050018
24.04061 11.94696 9.08174 -0.001787 0.005210 -0.000403
24.78707 11.09081 10.55595 -0.009203 0.006266 0.006619
4.65525 6.68552 11.82068 0.013980 -0.007049 0.010803
4.24752 8.35813 12.30618 0.023519 -0.031894 -0.022348
3.86935 7.78407 10.64799 0.018105 0.014865 0.000975
9.73594 10.07371 9.54942 0.051652 -0.004324 -0.003058
8.41997 10.94364 8.70024 -0.018320 -0.037752 0.051873
8.77013 11.30057 10.42292 0.007829 -0.014933 -0.000006
3.42816 11.09301 10.13844 -0.070586 -0.028297 -0.002474
4.60883 11.88012 11.23254 -0.003910 -0.001694 0.008307
4.50277 12.38154 9.51720 -0.018167 -0.012578 0.017968
5.90218 8.10563 11.02397 -0.060727 0.000629 0.003158
7.85273 9.43999 10.04440 0.028657 0.052743 0.012228
5.41057 10.55702 9.80494 0.034142 -0.048719 0.036258
-----------------------------------------------------------------------------------
total drift: -0.010441 -0.004718 -0.036162
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.3253287887 eV
energy without entropy= -112.3311266941 energy(sigma->0) = -112.32726142
d Force = 0.2496588E-04[-0.380E-04, 0.880E-04] d Energy = 0.4176245E-04-0.168E-04
d Force =-0.5601962E-01[-0.518E-01,-0.602E-01] d Ewald =-0.5601884E-01-0.781E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 163( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.1793832E-03 (-0.4169229E-01)
number of electron 53.9999954 magnetization 1.9999992
augmentation part 2.4462603 magnetization 0.0650108
free energy = -0.112325149326E+03 energy without entropy= -0.112330947231E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 163( 2) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.7050273E-03 (-0.8941086E-03)
number of electron 53.9999954 magnetization 1.9999992
augmentation part 2.4467659 magnetization 0.0650211
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9426
0.9426
free energy = -0.112325854353E+03 energy without entropy= -0.112331652259E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 163( 3) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) : 0.5547464E-05 (-0.2055791E-04)
number of electron 53.9999954 magnetization 1.9999992
augmentation part 2.4467173 magnetization 0.0650270
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4513
0.9253 1.9773
free energy = -0.112325848806E+03 energy without entropy= -0.112331646711E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 163( 4) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.2170383E-04 (-0.1664010E-04)
number of electron 53.9999954 magnetization 1.9999992
augmentation part 2.4465430 magnetization 0.0650300
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3200
2.3575 0.8985 0.7039
free energy = -0.112325870510E+03 energy without entropy= -0.112331668415E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 163( 5) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.9647018E-05 (-0.3406649E-05)
number of electron 53.9999954 magnetization 1.9999992
augmentation part 2.4465430 magnetization 0.0650300
free energy = -0.112325880157E+03 energy without entropy= -0.112331678062E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.0371 2 -59.0288 3 -58.9116 4 -59.6913 5 -59.6047
6 -59.7610 7 -42.8153 8 -42.3571 9 -42.3336 10 -41.9436
11 -42.0027 12 -41.9170 13 -41.8691 14 -41.8051 15 -41.9232
16 -42.0164 17 -42.0680 18 -41.9973 19 -80.5118 20 -80.4656
21 -80.5966
E-fermi : -4.3941 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 -25.6250 1.00000
2 -25.0491 1.00000
3 -24.9647 1.00000
4 -18.9742 1.00000
5 -17.3265 1.00000
6 -16.8299 1.00000
7 -16.5622 1.00000
8 -14.1404 1.00000
9 -13.2327 1.00000
10 -12.0113 1.00000
11 -11.7280 1.00000
12 -11.2784 1.00000
13 -11.1317 1.00000
14 -10.9148 1.00000
15 -10.8427 1.00000
16 -10.7045 1.00000
17 -10.6056 1.00000
18 -10.4713 1.00000
19 -10.3659 1.00000
20 -8.3962 1.00000
21 -7.6978 1.00000
22 -7.4286 1.00000
23 -7.2557 1.00000
24 -7.0400 1.00000
25 -6.9063 1.00000
26 -6.4715 1.00000
27 -5.4554 1.00000
28 -4.5625 1.00000
29 -1.1096 -0.00000
30 -0.5909 -0.00000
31 -0.3476 -0.00000
32 -0.3114 -0.00000
33 -0.0802 -0.00000
34 0.0242 -0.00000
35 0.0788 -0.00000
36 0.1623 -0.00000
37 0.1933 -0.00000
38 0.2296 -0.00000
39 0.2925 -0.00000
40 0.3258 -0.00000
41 0.3465 -0.00000
42 0.3916 -0.00000
43 0.4114 -0.00000
44 0.4836 -0.00000
45 0.5062 -0.00000
46 0.5286 -0.00000
47 0.5744 -0.00000
48 0.5896 -0.00000
49 0.6077 -0.00000
50 0.6259 -0.00000
51 0.6552 -0.00000
52 0.6864 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5105 1.00000
2 -24.9326 1.00000
3 -24.8584 1.00000
4 -18.5767 1.00000
5 -17.2904 1.00000
6 -16.7998 1.00000
7 -16.5351 1.00000
8 -13.6627 1.00000
9 -13.1115 1.00000
10 -11.9398 1.00000
11 -11.6569 1.00000
12 -11.0331 1.00000
13 -10.9621 1.00000
14 -10.8846 1.00000
15 -10.8038 1.00000
16 -10.6845 1.00000
17 -10.5809 1.00000
18 -10.3400 1.00000
19 -10.1537 1.00000
20 -8.0971 1.00000
21 -7.6180 1.00000
22 -7.2861 1.00000
23 -7.1608 1.00000
24 -6.8379 1.00000
25 -6.8036 1.00000
26 -6.4094 1.00000
27 -2.9386 -0.00000
28 -2.8747 -0.00000
29 -0.8250 -0.00000
30 -0.4941 -0.00000
31 -0.2315 -0.00000
32 -0.1929 -0.00000
33 -0.0368 -0.00000
34 0.1130 -0.00000
35 0.1758 -0.00000
36 0.1973 -0.00000
37 0.2721 -0.00000
38 0.2914 -0.00000
39 0.3491 -0.00000
40 0.3761 -0.00000
41 0.4412 -0.00000
42 0.4500 -0.00000
43 0.4610 -0.00000
44 0.5115 -0.00000
45 0.5319 -0.00000
46 0.5618 -0.00000
47 0.6089 -0.00000
48 0.6273 -0.00000
49 0.6491 -0.00000
50 0.6810 -0.00000
51 0.6958 -0.00000
52 0.7189 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.689 27.477 0.000 0.003 0.001 0.001 0.005 0.001
27.477 38.351 0.001 0.004 0.001 0.001 0.007 0.002
0.000 0.001 4.367 0.002 -0.000 8.147 0.004 -0.000
0.003 0.004 0.002 4.369 -0.000 0.004 8.151 -0.000
0.001 0.001 -0.000 -0.000 4.366 -0.000 -0.000 8.145
0.001 0.001 8.147 0.004 -0.000 15.209 0.008 -0.000
0.005 0.007 0.004 8.151 -0.000 0.008 15.217 -0.000
0.001 0.002 -0.000 -0.000 8.145 -0.000 -0.000 15.205
pseudopotential strength for first ion, spin component: 2
19.619 27.381 -0.011 -0.018 -0.001 -0.021 -0.034 -0.002
27.381 38.217 -0.016 -0.025 -0.002 -0.030 -0.048 -0.003
-0.011 -0.016 4.340 -0.005 -0.001 8.097 -0.010 -0.002
-0.018 -0.025 -0.005 4.333 -0.001 -0.010 8.084 -0.002
-0.001 -0.002 -0.001 -0.001 4.342 -0.002 -0.002 8.100
-0.021 -0.030 8.097 -0.010 -0.002 15.116 -0.017 -0.004
-0.034 -0.048 -0.010 8.084 -0.002 -0.017 15.092 -0.003
-0.002 -0.003 -0.002 -0.002 8.100 -0.004 -0.003 15.123
total augmentation occupancy for first ion, spin component: 1
10.171 -5.307 -1.562 -2.577 -0.018 0.566 0.927 -0.002
-5.307 3.094 1.060 1.729 0.002 -0.338 -0.546 0.006
-1.562 1.060 5.111 -1.089 -0.316 -1.637 0.444 0.139
-2.577 1.729 -1.089 3.372 -0.325 0.444 -0.935 0.122
-0.018 0.002 -0.316 -0.325 5.330 0.139 0.122 -1.719
0.566 -0.338 -1.637 0.444 0.139 0.554 -0.162 -0.054
0.927 -0.546 0.444 -0.935 0.122 -0.162 0.296 -0.045
-0.002 0.006 0.139 0.122 -1.719 -0.054 -0.045 0.580
total augmentation occupancy for first ion, spin component: 2
0.599 -0.399 -0.011 -0.033 -0.007 -0.013 -0.019 0.000
-0.399 0.366 0.152 0.281 0.024 -0.008 -0.015 -0.002
-0.011 0.152 0.252 0.246 0.018 -0.054 -0.008 0.001
-0.033 0.281 0.246 0.548 0.029 -0.009 -0.061 0.001
-0.007 0.024 0.018 0.029 0.116 0.001 0.000 -0.047
-0.013 -0.008 -0.054 -0.009 0.001 0.017 -0.004 -0.001
-0.019 -0.015 -0.008 -0.061 0.000 -0.004 0.010 -0.001
0.000 -0.002 0.001 0.001 -0.047 -0.001 -0.001 0.018
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1593.59494 1408.07987 247.66946 175.13435 -419.49962 -295.64025
Hartree 2099.20902 1951.20004 1108.55348 96.90703 -335.06531 -238.06945
E(xc) -214.34167 -214.21931 -215.05608 0.34477 -0.03066 0.07999
Local -4247.77854 -3915.26952 -1941.48231 -262.56149 750.12163 530.04471
n-local -86.61256 -90.35349 -95.52096 0.96016 -1.77044 -3.75525
augment 13.43610 14.23716 15.95628 -0.29196 0.37816 1.05344
Kinetic 838.47635 842.07414 875.44302 -10.51013 5.86048 6.18027
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0722149 -3.3069633 -3.4929746 -0.0172600 -0.0057578 -0.1065418
in kB -0.4101861 -0.4415285 -0.4663637 -0.0023045 -0.0007687 -0.0142249
external PRESSURE = -0.4393594 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.281E+02 -.528E+02 -.130E+03 0.280E+02 0.536E+02 0.130E+03 0.108E+00 -.743E+00 -.625E+00 0.123E-02 0.726E-02 -.545E-02
0.492E+02 0.115E+03 0.107E+02 -.490E+02 -.118E+03 -.933E+01 -.915E-01 0.283E+01 -.141E+01 -.855E-03 -.164E-02 -.295E-03
-.298E+02 -.789E+02 -.283E+02 0.304E+02 0.803E+02 0.285E+02 -.602E+00 -.151E+01 -.237E+00 0.533E-03 0.117E-02 0.114E-02
0.155E+03 0.111E+03 -.770E+02 -.161E+03 -.114E+03 0.790E+02 0.608E+01 0.229E+01 -.196E+01 -.104E-01 0.188E-02 0.731E-03
-.170E+03 -.110E+03 0.577E+02 0.175E+03 0.115E+03 -.599E+02 -.439E+01 -.479E+01 0.216E+01 -.105E-01 -.457E-02 0.767E-03
0.141E+03 -.153E+03 -.184E+02 -.146E+03 0.158E+03 0.199E+02 0.475E+01 -.470E+01 -.160E+01 0.597E-02 -.304E-02 -.152E-02
0.343E+02 0.247E+02 0.392E+02 -.376E+02 -.267E+02 -.434E+02 0.336E+01 0.207E+01 0.422E+01 -.741E-04 -.226E-03 -.146E-03
0.544E+01 -.520E+02 0.265E+02 -.607E+01 0.566E+02 -.294E+02 0.624E+00 -.458E+01 0.289E+01 0.639E-04 0.176E-03 -.527E-05
-.304E+02 -.934E+01 -.465E+02 0.336E+02 0.968E+01 0.512E+02 -.320E+01 -.337E+00 -.460E+01 0.161E-03 0.597E-04 0.170E-03
0.140E+02 0.754E+02 -.296E+02 -.137E+02 -.808E+02 0.314E+02 -.274E+00 0.539E+01 -.179E+01 -.106E-02 0.417E-03 0.917E-04
0.409E+02 -.169E+02 -.639E+02 -.427E+02 0.200E+02 0.681E+02 0.180E+01 -.311E+01 -.422E+01 -.930E-03 0.375E-04 -.672E-03
0.645E+02 0.188E+02 0.381E+02 -.682E+02 -.186E+02 -.423E+02 0.372E+01 -.271E+00 0.417E+01 -.494E-03 0.499E-03 0.424E-03
-.805E+02 0.133E+02 0.137E+02 0.857E+02 -.155E+02 -.144E+02 -.521E+01 0.221E+01 0.607E+00 -.513E-03 -.577E-03 -.132E-03
-.989E+01 -.386E+02 0.670E+02 0.828E+01 0.408E+02 -.718E+02 0.158E+01 -.224E+01 0.488E+01 -.955E-03 -.375E-03 0.240E-03
-.312E+02 -.611E+02 -.381E+02 0.314E+02 0.651E+02 0.419E+02 -.260E+00 -.405E+01 -.380E+01 -.134E-02 -.988E-05 0.166E-03
0.783E+02 0.306E+01 0.459E+01 -.835E+02 -.527E+01 -.495E+01 0.517E+01 0.220E+01 0.350E+00 -.180E-03 -.590E-03 -.277E-03
0.104E+02 -.458E+02 -.629E+02 -.960E+01 0.477E+02 0.682E+02 -.823E+00 -.186E+01 -.521E+01 0.787E-03 -.295E-03 0.221E-03
0.141E+02 -.694E+02 0.396E+02 -.138E+02 0.738E+02 -.431E+02 -.316E+00 -.441E+01 0.353E+01 0.667E-03 -.244E-03 -.418E-03
-.824E+02 0.191E+03 -.337E+02 0.109E+03 -.213E+03 0.258E+02 -.263E+02 0.213E+02 0.791E+01 -.970E-02 0.464E-03 -.561E-02
-.155E+03 0.138E+03 0.306E+02 0.161E+03 -.172E+03 -.353E+02 -.591E+01 0.343E+02 0.470E+01 0.353E-02 -.287E-03 0.656E-02
0.386E+02 -.521E+02 0.160E+03 -.304E+02 0.432E+02 -.190E+03 -.821E+01 0.884E+01 0.301E+02 0.186E-01 0.730E-02 0.804E-03
-----------------------------------------------------------------------------------------------
0.284E+02 -.488E+02 -.401E+02 -.711E-14 0.284E-13 0.000E+00 -.284E+02 0.488E+02 0.401E+02 -.541E-02 0.742E-02 -.321E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.40489 9.66258 10.79771 0.023811 -0.009468 -0.062163
23.59627 9.89457 9.29202 0.019109 0.018958 -0.018766
24.16200 11.01718 9.66003 -0.016970 -0.055459 -0.019849
4.59880 7.72702 11.47108 -0.006639 0.028967 -0.002358
8.72967 10.50209 9.66196 -0.040951 0.004718 -0.022678
4.44042 11.52245 10.20326 0.042561 0.027760 -0.015269
22.96284 9.51959 8.49032 0.008033 0.017993 0.035645
24.04015 11.94654 9.08191 0.000817 0.010907 0.001691
24.78773 11.09081 10.55650 -0.011823 0.006385 0.007384
4.65255 6.68607 11.81849 0.010062 -0.005036 0.010278
4.24735 8.35802 12.30677 0.019337 -0.020007 -0.010389
3.86699 7.78719 10.64843 0.012321 0.017030 -0.006973
9.73548 10.07657 9.54567 0.026274 0.004407 -0.001589
8.41420 10.94324 8.70112 -0.024409 -0.035480 0.041502
8.76947 11.30130 10.42227 0.005389 -0.020787 -0.005635
3.43156 11.08855 10.13786 -0.049827 -0.015435 -0.000949
4.60970 11.87963 11.23263 -0.004086 0.000615 0.008302
4.50323 12.38015 9.51714 -0.018663 0.003220 0.007712
5.90072 8.10498 11.02300 -0.059234 0.023048 0.001929
7.85521 9.43849 10.04748 0.024161 0.037397 0.016372
5.41622 10.55904 9.80535 0.040726 -0.039734 0.035803
-----------------------------------------------------------------------------------
total drift: -0.000336 -0.003323 -0.028961
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.3258801566 eV
energy without entropy= -112.3316780619 energy(sigma->0) = -112.32781279
d Force = 0.5311298E-03[ 0.457E-03, 0.605E-03] d Energy = 0.5513679E-03-0.202E-04
d Force =-0.5515258E+00[-0.542E+00,-0.561E+00] d Ewald =-0.5515244E+00-0.138E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000551 1 .order -0.000531 -0.000605 -0.000457
(g-gl).g = 0.397E-02 g.g = 0.308E-02 gl.gl = 0.343E-02
g(Force) = 0.308E-02 g(Stress)= 0.000E+00 ortho =-0.228E-03
gamma = 1.15799
trial = 0.21482
opt step = 0.85927 (harmonic = 0.87736) maximal distance =0.02258227
next E = -112.326565 (d E = -0.00124)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 164( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.6777626E-02 (-0.3784483E+00)
number of electron 53.9999943 magnetization 1.9999992
augmentation part 2.4449303 magnetization 0.0651859
free energy = -0.112319092884E+03 energy without entropy= -0.112324890789E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 164( 2) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.6820175E-02 (-0.8546820E-02)
number of electron 53.9999942 magnetization 1.9999992
augmentation part 2.4469622 magnetization 0.0652388
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8846
0.8846
free energy = -0.112325913059E+03 energy without entropy= -0.112331710964E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 164( 3) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) : 0.2735945E-04 (-0.1857524E-03)
number of electron 53.9999942 magnetization 1.9999992
augmentation part 2.4464020 magnetization 0.0652783
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3964
0.9050 1.8877
free energy = -0.112325885699E+03 energy without entropy= -0.112331683605E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 164( 4) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1436057E-03 (-0.1868790E-03)
number of electron 53.9999942 magnetization 1.9999992
augmentation part 2.4455856 magnetization 0.0653074
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2940
2.3191 0.8853 0.6777
free energy = -0.112326029305E+03 energy without entropy= -0.112331827210E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 164( 5) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.1095508E-03 (-0.3600523E-04)
number of electron 53.9999942 magnetization 1.9999992
augmentation part 2.4458333 magnetization 0.0652759
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1897
2.3887 0.8315 0.8315 0.7071
free energy = -0.112326138856E+03 energy without entropy= -0.112331936761E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 164( 6) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.1490957E-04 (-0.2044413E-04)
number of electron 53.9999942 magnetization 1.9999992
augmentation part 2.4461408 magnetization 0.0652545
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1535
2.4492 0.9743 0.9743 0.7311 0.6385
free energy = -0.112326153765E+03 energy without entropy= -0.112331951671E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 164( 7) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.2294159E-04 (-0.1881173E-05)
number of electron 53.9999942 magnetization 1.9999992
augmentation part 2.4461166 magnetization 0.0652555
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1404
2.4158 0.9674 0.9674 0.9243 0.9243 0.6429
free energy = -0.112326176707E+03 energy without entropy= -0.112331974612E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 164( 8) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.2859997E-04 (-0.5318436E-06)
number of electron 53.9999942 magnetization 1.9999992
augmentation part 2.4461557 magnetization 0.0652511
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2318
2.4789 1.9246 0.9248 0.9248 1.0259 0.7227 0.6212
free energy = -0.112326205307E+03 energy without entropy= -0.112332003212E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 164( 9) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.2294798E-04 (-0.2666939E-06)
number of electron 53.9999942 magnetization 1.9999992
augmentation part 2.4461576 magnetization 0.0652540
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1875
2.5114 1.9375 0.9198 0.9198 0.9301 0.9301 0.7258 0.6255
free energy = -0.112326228255E+03 energy without entropy= -0.112332026160E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 164( 10) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1033782E-04 (-0.8040792E-07)
number of electron 53.9999942 magnetization 1.9999992
augmentation part 2.4461392 magnetization 0.0652553
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1879
2.5120 1.9538 1.1349 1.1349 0.9085 0.9085 0.8115 0.7082 0.6187
free energy = -0.112326238593E+03 energy without entropy= -0.112332036498E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 164( 11) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1157882E-04 (-0.3668547E-07)
number of electron 53.9999942 magnetization 1.9999992
augmentation part 2.4461297 magnetization 0.0652563
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2110
2.5279 1.9567 1.3840 1.3840 0.9129 0.9129 0.8616 0.8616 0.6894 0.6195
free energy = -0.112326250172E+03 energy without entropy= -0.112332048077E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 164( 12) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1268806E-04 (-0.2648467E-07)
number of electron 53.9999942 magnetization 1.9999992
augmentation part 2.4461279 magnetization 0.0652566
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2647
2.5504 2.2975 1.7808 1.2765 1.2765 0.9004 0.9004 0.9084 0.7332 0.6209
0.6662
free energy = -0.112326262860E+03 energy without entropy= -0.112332060765E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 164( 13) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.1133614E-04 (-0.3000620E-07)
number of electron 53.9999942 magnetization 1.9999992
augmentation part 2.4461307 magnetization 0.0652564
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3560
3.6326 2.5812 1.7955 1.3047 1.3047 0.9056 0.9056 0.9819 0.8657 0.7308
0.6259 0.6384
free energy = -0.112326274196E+03 energy without entropy= -0.112332072101E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 164( 14) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.7047363E-05 (-0.2319100E-07)
number of electron 53.9999942 magnetization 1.9999992
augmentation part 2.4461307 magnetization 0.0652564
free energy = -0.112326281243E+03 energy without entropy= -0.112332079149E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.0419 2 -59.0299 3 -58.9159 4 -59.6891 5 -59.6037
6 -59.7662 7 -42.8364 8 -42.3566 9 -42.3395 10 -41.9371
11 -42.0191 12 -41.9267 13 -41.8399 14 -41.8099 15 -41.9099
16 -41.9991 17 -42.0770 18 -42.0229 19 -80.5043 20 -80.4800
21 -80.6020
E-fermi : -4.4015 XC(G=0): -0.2841 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.6305 1.00000
2 -25.0480 1.00000
3 -24.9777 1.00000
4 -18.9649 1.00000
5 -17.3239 1.00000
6 -16.8325 1.00000
7 -16.5588 1.00000
8 -14.1509 1.00000
9 -13.2362 1.00000
10 -12.0130 1.00000
11 -11.7332 1.00000
12 -11.2719 1.00000
13 -11.1343 1.00000
14 -10.9207 1.00000
15 -10.8417 1.00000
16 -10.7045 1.00000
17 -10.6084 1.00000
18 -10.4845 1.00000
19 -10.3604 1.00000
20 -8.4002 1.00000
21 -7.6966 1.00000
22 -7.4323 1.00000
23 -7.2632 1.00000
24 -7.0325 1.00000
25 -6.9036 1.00000
26 -6.4762 1.00000
27 -5.4490 1.00000
28 -4.5699 1.00000
29 -1.1216 -0.00000
30 -0.5945 -0.00000
31 -0.3440 -0.00000
32 -0.3165 -0.00000
33 -0.0858 -0.00000
34 0.0170 -0.00000
35 0.0719 -0.00000
36 0.1588 -0.00000
37 0.1895 -0.00000
38 0.2293 -0.00000
39 0.2846 -0.00000
40 0.3199 -0.00000
41 0.3460 -0.00000
42 0.3945 -0.00000
43 0.4135 -0.00000
44 0.4761 -0.00000
45 0.5040 -0.00000
46 0.5283 -0.00000
47 0.5648 -0.00000
48 0.5802 -0.00000
49 0.5972 -0.00000
50 0.6188 -0.00000
51 0.6593 -0.00000
52 0.6695 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5161 1.00000
2 -24.9315 1.00000
3 -24.8708 1.00000
4 -18.5665 1.00000
5 -17.2876 1.00000
6 -16.8023 1.00000
7 -16.5317 1.00000
8 -13.6720 1.00000
9 -13.1148 1.00000
10 -11.9415 1.00000
11 -11.6618 1.00000
12 -11.0356 1.00000
13 -10.9557 1.00000
14 -10.8913 1.00000
15 -10.8017 1.00000
16 -10.6847 1.00000
17 -10.5837 1.00000
18 -10.3344 1.00000
19 -10.1701 1.00000
20 -8.1016 1.00000
21 -7.6160 1.00000
22 -7.2898 1.00000
23 -7.1675 1.00000
24 -6.8306 1.00000
25 -6.8014 1.00000
26 -6.4135 1.00000
27 -2.9302 -0.00000
28 -2.8825 -0.00000
29 -0.8374 -0.00000
30 -0.5068 -0.00000
31 -0.2360 -0.00000
32 -0.1962 -0.00000
33 -0.0425 -0.00000
34 0.1095 -0.00000
35 0.1707 -0.00000
36 0.1917 -0.00000
37 0.2716 -0.00000
38 0.2921 -0.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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pseudopotential strength for first ion, spin component: 2
19.620 27.381 -0.011 -0.018 -0.001 -0.021 -0.034 -0.002
27.381 38.218 -0.016 -0.025 -0.001 -0.029 -0.047 -0.002
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total augmentation occupancy for first ion, spin component: 1
10.154 -5.298 -1.524 -2.598 0.002 0.551 0.935 -0.009
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0.002 -0.010 -0.316 -0.325 5.328 0.138 0.122 -1.718
0.551 -0.330 -1.632 0.441 0.138 0.552 -0.161 -0.054
0.935 -0.551 0.441 -0.933 0.122 -0.161 0.295 -0.045
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total augmentation occupancy for first ion, spin component: 2
0.598 -0.399 -0.010 -0.034 -0.007 -0.013 -0.018 0.000
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-0.010 0.150 0.249 0.245 0.017 -0.054 -0.008 0.001
-0.034 0.282 0.245 0.551 0.028 -0.009 -0.060 0.001
-0.007 0.024 0.017 0.028 0.115 0.001 0.000 -0.047
-0.013 -0.007 -0.054 -0.009 0.001 0.017 -0.004 -0.001
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0.000 -0.002 0.001 0.001 -0.047 -0.001 -0.001 0.018
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1595.12700 1407.74411 248.01655 175.86606 -420.73670 -296.87111
Hartree 2100.64846 1951.66419 1108.14531 97.68938 -335.53892 -238.81997
E(xc) -214.33545 -214.21257 -215.04851 0.34513 -0.03490 0.07778
Local -4250.82567 -3915.54653 -1941.20996 -264.15443 751.62884 531.93860
n-local -86.57252 -90.40810 -95.47840 0.93319 -1.75900 -3.77086
augment 13.43460 14.24176 15.94403 -0.28346 0.38915 1.06298
Kinetic 838.43926 842.16649 875.31249 -10.47494 5.96559 6.26356
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1401714 -3.4065033 -3.3743404 -0.0790746 -0.0859455 -0.1190231
in kB -0.4192593 -0.4548185 -0.4505243 -0.0105576 -0.0114750 -0.0158913
external PRESSURE = -0.4415340 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.278E+02 -.516E+02 -.131E+03 0.277E+02 0.524E+02 0.131E+03 0.633E-01 -.826E+00 -.547E+00 -.237E-03 -.256E-04 0.692E-04
0.493E+02 0.114E+03 0.107E+02 -.491E+02 -.117E+03 -.921E+01 -.481E-01 0.284E+01 -.138E+01 0.489E-04 -.905E-04 -.616E-04
-.297E+02 -.785E+02 -.285E+02 0.303E+02 0.799E+02 0.287E+02 -.660E+00 -.156E+01 -.288E+00 0.744E-04 -.527E-04 -.340E-04
0.156E+03 0.111E+03 -.769E+02 -.162E+03 -.113E+03 0.788E+02 0.609E+01 0.223E+01 -.197E+01 0.372E-04 0.242E-03 -.166E-03
-.170E+03 -.110E+03 0.589E+02 0.174E+03 0.115E+03 -.611E+02 -.426E+01 -.483E+01 0.224E+01 -.308E-03 0.212E-03 -.593E-04
0.142E+03 -.153E+03 -.182E+02 -.146E+03 0.157E+03 0.198E+02 0.475E+01 -.472E+01 -.158E+01 -.181E-03 0.193E-03 0.344E-04
0.341E+02 0.249E+02 0.393E+02 -.375E+02 -.269E+02 -.435E+02 0.336E+01 0.210E+01 0.425E+01 0.114E-04 -.226E-04 -.215E-04
0.550E+01 -.520E+02 0.266E+02 -.612E+01 0.566E+02 -.295E+02 0.635E+00 -.457E+01 0.290E+01 0.158E-04 -.140E-04 -.145E-04
-.305E+02 -.928E+01 -.465E+02 0.337E+02 0.962E+01 0.511E+02 -.322E+01 -.333E+00 -.459E+01 0.272E-04 -.169E-04 -.544E-05
0.142E+02 0.754E+02 -.293E+02 -.140E+02 -.808E+02 0.311E+02 -.266E+00 0.540E+01 -.176E+01 -.275E-04 0.743E-04 -.305E-04
0.407E+02 -.168E+02 -.641E+02 -.425E+02 0.200E+02 0.684E+02 0.179E+01 -.310E+01 -.426E+01 -.176E-04 0.301E-04 -.363E-04
0.647E+02 0.184E+02 0.380E+02 -.684E+02 -.181E+02 -.422E+02 0.373E+01 -.297E+00 0.417E+01 -.550E-05 0.405E-04 -.744E-05
-.804E+02 0.127E+02 0.144E+02 0.855E+02 -.148E+02 -.150E+02 -.519E+01 0.214E+01 0.651E+00 -.941E-04 0.328E-04 -.118E-04
-.937E+01 -.386E+02 0.671E+02 0.768E+01 0.408E+02 -.719E+02 0.164E+01 -.224E+01 0.487E+01 -.711E-04 0.129E-04 0.214E-04
-.314E+02 -.612E+02 -.379E+02 0.317E+02 0.652E+02 0.417E+02 -.285E+00 -.404E+01 -.378E+01 -.934E-04 -.205E-05 -.297E-04
0.781E+02 0.356E+01 0.475E+01 -.832E+02 -.577E+01 -.510E+01 0.511E+01 0.223E+01 0.355E+00 -.579E-04 0.119E-04 -.961E-05
0.108E+02 -.458E+02 -.630E+02 -.997E+01 0.477E+02 0.682E+02 -.795E+00 -.186E+01 -.521E+01 -.284E-04 0.148E-04 0.551E-05
0.146E+02 -.694E+02 0.397E+02 -.143E+02 0.739E+02 -.433E+02 -.285E+00 -.443E+01 0.355E+01 -.323E-04 0.169E-04 -.162E-04
-.814E+02 0.192E+03 -.324E+02 0.108E+03 -.213E+03 0.243E+02 -.262E+02 0.214E+02 0.813E+01 -.494E-03 0.119E-03 -.262E-03
-.157E+03 0.140E+03 0.280E+02 0.163E+03 -.174E+03 -.323E+02 -.627E+01 0.345E+02 0.432E+01 -.213E-03 0.299E-03 0.197E-03
0.369E+02 -.539E+02 0.160E+03 -.282E+02 0.454E+02 -.190E+03 -.861E+01 0.848E+01 0.302E+02 0.275E-03 0.349E-03 0.931E-04
-----------------------------------------------------------------------------------------------
0.289E+02 -.484E+02 -.403E+02 0.639E-13 0.142E-13 -.284E-13 -.289E+02 0.485E+02 0.402E+02 -.137E-02 0.143E-02 -.345E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.41094 9.66073 10.80243 -0.027887 -0.069461 -0.045996
23.59382 9.89532 9.29251 0.126857 0.117702 0.078835
24.16213 11.01812 9.66316 -0.084919 -0.165363 -0.086736
4.59301 7.73089 11.46972 0.036966 -0.029924 -0.014448
8.72324 10.50268 9.66060 0.106380 0.020753 0.000924
4.44835 11.52041 10.20307 -0.034364 -0.074124 0.002649
22.96504 9.51769 8.49087 -0.033260 0.010435 -0.007256
24.03875 11.94530 9.08242 0.010163 0.027922 0.009328
24.78969 11.09083 10.55814 -0.018710 0.006851 0.010913
4.64443 6.68773 11.81192 -0.001503 0.002714 0.010521
4.24687 8.35769 12.30853 0.007336 0.013678 0.024354
3.85991 7.79655 10.64975 -0.002476 0.023654 -0.027030
9.73411 10.08514 9.53442 -0.048638 0.027861 0.004070
8.39689 10.94206 8.70375 -0.041913 -0.031217 0.014362
8.76751 11.30349 10.42031 -0.003167 -0.037853 -0.019687
3.44174 11.07517 10.13614 0.015259 0.023907 0.004519
4.61228 11.87816 11.23289 -0.001059 0.006017 0.010524
4.50460 12.37598 9.51695 -0.017034 0.051348 -0.024545
5.89633 8.10305 11.02010 -0.036316 0.084065 -0.002360
7.86263 9.43397 10.05672 0.004215 0.016186 0.015629
5.43315 10.56508 9.80658 0.044071 -0.025149 0.041428
-----------------------------------------------------------------------------------
total drift: -0.003837 0.002942 -0.030596
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.3262812432 eV
energy without entropy= -112.3320791486 energy(sigma->0) = -112.32821388
d Force = 0.3849816E-03[-0.601E-03, 0.137E-02] d Energy = 0.4010866E-03-0.161E-04
d Force =-0.1543409E+01[-0.146E+01,-0.163E+01] d Ewald =-0.1543363E+01-0.455E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 165( 1) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) : 0.5513694E-03 (-0.3517601E-01)
number of electron 53.9999945 magnetization 1.9999992
augmentation part 2.4465994 magnetization 0.0651969
free energy = -0.112325722826E+03 energy without entropy= -0.112331520732E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 165( 2) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.6041425E-03 (-0.7768620E-03)
number of electron 53.9999945 magnetization 1.9999992
augmentation part 2.4462924 magnetization 0.0651752
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8949
0.8949
free energy = -0.112326326969E+03 energy without entropy= -0.112332124874E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 165( 3) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.4042880E-05 (-0.1664591E-04)
number of electron 53.9999945 magnetization 1.9999992
augmentation part 2.4462814 magnetization 0.0651772
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3916
0.8977 1.8855
free energy = -0.112326331012E+03 energy without entropy= -0.112332128917E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 165( 4) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.1770715E-04 (-0.1504692E-04)
number of electron 53.9999945 magnetization 1.9999992
augmentation part 2.4463887 magnetization 0.0651742
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3024
2.3349 0.9008 0.6716
free energy = -0.112326348719E+03 energy without entropy= -0.112332146624E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 165( 5) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.1656216E-04 (-0.3116385E-05)
number of electron 53.9999945 magnetization 1.9999992
augmentation part 2.4463533 magnetization 0.0651809
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1680
2.3871 0.7937 0.7937 0.6977
free energy = -0.112326365281E+03 energy without entropy= -0.112332163186E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 165( 6) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.3198288E-05 (-0.1320175E-05)
number of electron 53.9999945 magnetization 1.9999992
augmentation part 2.4463533 magnetization 0.0651809
free energy = -0.112326368479E+03 energy without entropy= -0.112332166385E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.0410 2 -59.0294 3 -58.9143 4 -59.6905 5 -59.6038
6 -59.7652 7 -42.8301 8 -42.3568 9 -42.3379 10 -41.9387
11 -42.0146 12 -41.9244 13 -41.8478 14 -41.8087 15 -41.9137
16 -42.0054 17 -42.0758 18 -42.0166 19 -80.5066 20 -80.4764
21 -80.6015
E-fermi : -4.3998 XC(G=0): -0.2815 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.6294 1.00000
2 -25.0491 1.00000
3 -24.9744 1.00000
4 -18.9676 1.00000
5 -17.3252 1.00000
6 -16.8326 1.00000
7 -16.5599 1.00000
8 -14.1477 1.00000
9 -13.2357 1.00000
10 -12.0132 1.00000
11 -11.7320 1.00000
12 -11.2738 1.00000
13 -11.1342 1.00000
14 -10.9196 1.00000
15 -10.8425 1.00000
16 -10.7051 1.00000
17 -10.6080 1.00000
18 -10.4804 1.00000
19 -10.3622 1.00000
20 -8.3995 1.00000
21 -7.6974 1.00000
22 -7.4319 1.00000
23 -7.2611 1.00000
24 -7.0347 1.00000
25 -6.9049 1.00000
26 -6.4753 1.00000
27 -5.4509 1.00000
28 -4.5682 1.00000
29 -1.1179 -0.00000
30 -0.5880 -0.00000
31 -0.3447 -0.00000
32 -0.3172 -0.00000
33 -0.0895 -0.00000
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35 0.0733 -0.00000
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48 0.5695 -0.00000
49 0.6022 -0.00000
50 0.6164 -0.00000
51 0.6642 -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 -25.5149 1.00000
2 -24.9325 1.00000
3 -24.8677 1.00000
4 -18.5695 1.00000
5 -17.2890 1.00000
6 -16.8024 1.00000
7 -16.5328 1.00000
8 -13.6692 1.00000
9 -13.1144 1.00000
10 -11.9418 1.00000
11 -11.6607 1.00000
12 -11.0355 1.00000
13 -10.9576 1.00000
14 -10.8900 1.00000
15 -10.8028 1.00000
16 -10.6852 1.00000
17 -10.5834 1.00000
18 -10.3362 1.00000
19 -10.1651 1.00000
20 -8.1008 1.00000
21 -7.6170 1.00000
22 -7.2893 1.00000
23 -7.1657 1.00000
24 -6.8327 1.00000
25 -6.8027 1.00000
26 -6.4127 1.00000
27 -2.9328 -0.00000
28 -2.8805 -0.00000
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31 -0.2419 -0.00000
32 -0.1990 -0.00000
33 -0.0466 -0.00000
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48 0.6260 -0.00000
49 0.6475 -0.00000
50 0.6812 -0.00000
51 0.6962 -0.00000
52 0.7130 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.690 27.478 0.001 0.003 0.001 0.001 0.005 0.002
27.478 38.352 0.001 0.004 0.001 0.001 0.007 0.002
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0.001 0.001 -0.000 -0.000 4.366 -0.000 -0.000 8.145
0.001 0.001 8.147 0.004 -0.000 15.209 0.008 -0.000
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0.002 0.002 -0.000 -0.000 8.145 -0.000 -0.000 15.206
pseudopotential strength for first ion, spin component: 2
19.620 27.381 -0.011 -0.018 -0.001 -0.021 -0.034 -0.002
27.381 38.218 -0.016 -0.025 -0.001 -0.029 -0.048 -0.003
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total augmentation occupancy for first ion, spin component: 1
10.160 -5.301 -1.535 -2.592 -0.004 0.556 0.933 -0.007
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total augmentation occupancy for first ion, spin component: 2
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0.000 -0.002 0.001 0.001 -0.047 -0.001 -0.001 0.018
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1594.66685 1407.86003 247.90802 175.64984 -420.36028 -296.50643
Hartree 2100.21957 1951.53654 1108.27304 97.44965 -335.39484 -238.59757
E(xc) -214.33751 -214.21487 -215.05090 0.34503 -0.03361 0.07844
Local -4249.91198 -3915.48635 -1941.29245 -263.67171 751.17025 531.37784
n-local -86.58802 -90.39048 -95.49431 0.94333 -1.76029 -3.76744
augment 13.43534 14.24069 15.94828 -0.28604 0.38578 1.06025
Kinetic 838.45511 842.14216 875.35580 -10.48578 5.93288 6.23893
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1164836 -3.3681225 -3.4083749 -0.0556747 -0.0601128 -0.1159769
in kB -0.4160966 -0.4496941 -0.4550684 -0.0074334 -0.0080259 -0.0154846
external PRESSURE = -0.4402864 kB Pullay stress = 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
-----------------------------------------------------------------------------------------------
-.279E+02 -.520E+02 -.130E+03 0.278E+02 0.527E+02 0.131E+03 0.812E-01 -.798E+00 -.573E+00 0.113E-02 -.205E-02 0.945E-03
0.492E+02 0.115E+03 0.107E+02 -.491E+02 -.117E+03 -.925E+01 -.614E-01 0.284E+01 -.139E+01 0.768E-03 0.112E-02 0.836E-04
-.297E+02 -.786E+02 -.285E+02 0.303E+02 0.801E+02 0.287E+02 -.642E+00 -.154E+01 -.272E+00 -.170E-03 -.813E-03 -.880E-03
0.156E+03 0.111E+03 -.769E+02 -.162E+03 -.113E+03 0.789E+02 0.609E+01 0.224E+01 -.197E+01 0.151E-02 -.213E-02 0.113E-02
-.170E+03 -.110E+03 0.585E+02 0.174E+03 0.115E+03 -.607E+02 -.430E+01 -.482E+01 0.222E+01 0.347E-02 -.146E-02 0.708E-03
0.141E+03 -.153E+03 -.183E+02 -.146E+03 0.157E+03 0.199E+02 0.475E+01 -.471E+01 -.158E+01 -.238E-02 0.330E-04 0.565E-04
0.342E+02 0.248E+02 0.392E+02 -.376E+02 -.269E+02 -.435E+02 0.336E+01 0.209E+01 0.424E+01 0.721E-04 0.136E-03 0.534E-04
0.548E+01 -.520E+02 0.266E+02 -.611E+01 0.566E+02 -.294E+02 0.632E+00 -.458E+01 0.290E+01 -.576E-05 -.145E-03 -.185E-04
-.305E+02 -.930E+01 -.465E+02 0.336E+02 0.964E+01 0.511E+02 -.321E+01 -.334E+00 -.459E+01 -.734E-04 -.573E-04 -.152E-03
0.142E+02 0.754E+02 -.294E+02 -.139E+02 -.808E+02 0.312E+02 -.268E+00 0.540E+01 -.177E+01 0.198E-03 -.301E-03 0.100E-03
0.408E+02 -.168E+02 -.640E+02 -.425E+02 0.200E+02 0.683E+02 0.179E+01 -.311E+01 -.425E+01 0.206E-03 -.114E-03 0.474E-03
0.646E+02 0.185E+02 0.380E+02 -.683E+02 -.182E+02 -.422E+02 0.373E+01 -.289E+00 0.417E+01 -.664E-04 -.348E-03 -.141E-03
-.804E+02 0.129E+02 0.142E+02 0.856E+02 -.150E+02 -.148E+02 -.520E+01 0.216E+01 0.638E+00 -.559E-04 0.351E-04 0.207E-03
-.953E+01 -.386E+02 0.671E+02 0.787E+01 0.408E+02 -.719E+02 0.162E+01 -.224E+01 0.487E+01 0.376E-03 -.118E-03 -.742E-04
-.313E+02 -.611E+02 -.380E+02 0.316E+02 0.651E+02 0.417E+02 -.278E+00 -.404E+01 -.379E+01 0.626E-03 -.281E-03 -.466E-05
0.782E+02 0.340E+01 0.470E+01 -.833E+02 -.562E+01 -.505E+01 0.513E+01 0.222E+01 0.354E+00 0.730E-04 0.182E-03 0.959E-04
0.107E+02 -.458E+02 -.629E+02 -.986E+01 0.477E+02 0.682E+02 -.803E+00 -.186E+01 -.521E+01 -.440E-03 0.104E-03 -.765E-04
0.145E+02 -.694E+02 0.397E+02 -.142E+02 0.739E+02 -.432E+02 -.294E+00 -.442E+01 0.355E+01 -.357E-03 0.493E-04 0.154E-03
-.817E+02 0.192E+03 -.328E+02 0.108E+03 -.213E+03 0.247E+02 -.262E+02 0.213E+02 0.806E+01 0.543E-02 0.277E-02 0.363E-02
-.156E+03 0.139E+03 0.288E+02 0.162E+03 -.174E+03 -.332E+02 -.616E+01 0.344E+02 0.444E+01 -.228E-02 0.112E-03 -.744E-02
0.374E+02 -.534E+02 0.160E+03 -.289E+02 0.447E+02 -.190E+03 -.849E+01 0.860E+01 0.301E+02 -.138E-01 -.653E-02 -.173E-02
-----------------------------------------------------------------------------------------------
0.287E+02 -.485E+02 -.402E+02 -.426E-13 -.426E-13 0.853E-13 -.287E+02 0.486E+02 0.402E+02 -.576E-02 -.980E-02 -.289E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.40910 9.66129 10.80099 -0.008248 -0.048014 -0.053519
23.59457 9.89509 9.29236 0.093621 0.086859 0.049187
24.16209 11.01784 9.66220 -0.064195 -0.131498 -0.065720
4.59477 7.72971 11.47013 0.024738 -0.012063 -0.011356
8.72520 10.50250 9.66102 0.062669 0.015912 -0.006102
4.44593 11.52104 10.20313 -0.011793 -0.042349 -0.002370
22.96437 9.51827 8.49070 -0.020877 0.012509 0.005937
24.03918 11.94568 9.08226 0.007133 0.022583 0.007109
24.78909 11.09082 10.55764 -0.016782 0.006504 0.009987
4.64691 6.68723 11.81392 0.001709 0.000104 0.010523
4.24702 8.35779 12.30799 0.010838 0.003086 0.013669
3.86207 7.79370 10.64935 0.001924 0.021444 -0.020683
9.73453 10.08253 9.53785 -0.025132 0.020398 0.002198
8.40216 10.94242 8.70295 -0.036928 -0.032644 0.022424
8.76810 11.30282 10.42090 -0.000700 -0.032688 -0.015066
3.43864 11.07925 10.13666 -0.005194 0.011238 0.002894
4.61150 11.87861 11.23281 -0.001949 0.004209 0.010259
4.50418 12.37725 9.51701 -0.017502 0.036673 -0.014735
5.89766 8.10364 11.02098 -0.042803 0.064280 -0.001021
7.86036 9.43535 10.05391 0.008883 0.023518 0.016861
5.42799 10.56324 9.80620 0.040586 -0.030063 0.039524
-----------------------------------------------------------------------------------
total drift: -0.000406 0.006034 -0.032626
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.3263684794 eV
energy without entropy= -112.3321663847 energy(sigma->0) = -112.32830111
d Force = 0.1001417E-03[ 0.171E-04, 0.183E-03] d Energy = 0.8723613E-04 0.129E-04
d Force = 0.4527661E+00[ 0.460E+00, 0.445E+00] d Ewald = 0.4527647E+00 0.143E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 166( 1) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) : 0.4842404E-03 (-0.5723532E-01)
number of electron 53.9999941 magnetization 1.9999992
augmentation part 2.4461909 magnetization 0.0651971
free energy = -0.112325881041E+03 energy without entropy= -0.112331678946E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 166( 2) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.9825705E-03 (-0.1265759E-02)
number of electron 53.9999940 magnetization 1.9999992
augmentation part 2.4469824 magnetization 0.0651699
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8837
0.8837
free energy = -0.112326863611E+03 energy without entropy= -0.112332661517E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 166( 3) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) : 0.1919428E-04 (-0.2819763E-04)
number of electron 53.9999940 magnetization 1.9999992
augmentation part 2.4468235 magnetization 0.0651631
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3526
0.9030 1.8023
free energy = -0.112326844417E+03 energy without entropy= -0.112332642322E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 166( 4) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.1628721E-04 (-0.2472780E-04)
number of electron 53.9999941 magnetization 1.9999992
augmentation part 2.4465755 magnetization 0.0651427
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3022
2.3108 0.9125 0.6831
free energy = -0.112326860704E+03 energy without entropy= -0.112332658609E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 166( 5) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.3004805E-04 (-0.5034338E-05)
number of electron 53.9999941 magnetization 1.9999992
augmentation part 2.4466415 magnetization 0.0651369
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1779
2.3745 0.8267 0.8267 0.6836
free energy = -0.112326890752E+03 energy without entropy= -0.112332688658E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 166( 6) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1032431E-04 (-0.2101317E-05)
number of electron 53.9999941 magnetization 1.9999992
augmentation part 2.4467290 magnetization 0.0651346
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1646
2.4268 1.0300 1.0300 0.6468 0.6891
free energy = -0.112326901076E+03 energy without entropy= -0.112332698982E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 166( 7) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.9429420E-05 (-0.2776549E-06)
number of electron 53.9999941 magnetization 1.9999992
augmentation part 2.4467290 magnetization 0.0651346
free energy = -0.112326910506E+03 energy without entropy= -0.112332708411E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.0387 2 -59.0250 3 -58.9130 4 -59.6902 5 -59.6026
6 -59.7675 7 -42.8257 8 -42.3505 9 -42.3319 10 -41.9381
11 -42.0167 12 -41.9253 13 -41.8466 14 -41.8118 15 -41.9127
16 -42.0009 17 -42.0741 18 -42.0188 19 -80.5055 20 -80.4791
21 -80.6028
E-fermi : -4.3958 XC(G=0): -0.2774 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.6324 1.00000
2 -25.0493 1.00000
3 -24.9789 1.00000
4 -18.9765 1.00000
5 -17.3256 1.00000
6 -16.8331 1.00000
7 -16.5609 1.00000
8 -14.1401 1.00000
9 -13.2365 1.00000
10 -12.0141 1.00000
11 -11.7343 1.00000
12 -11.2747 1.00000
13 -11.1352 1.00000
14 -10.9206 1.00000
15 -10.8428 1.00000
16 -10.7058 1.00000
17 -10.6093 1.00000
18 -10.4829 1.00000
19 -10.3634 1.00000
20 -8.3988 1.00000
21 -7.6979 1.00000
22 -7.4318 1.00000
23 -7.2647 1.00000
24 -7.0419 1.00000
25 -6.9039 1.00000
26 -6.4775 1.00000
27 -5.4411 1.00000
28 -4.5641 1.00000
29 -1.1066 -0.00000
30 -0.5912 -0.00000
31 -0.3474 -0.00000
32 -0.3120 -0.00000
33 -0.0845 -0.00000
34 0.0222 -0.00000
35 0.0747 -0.00000
36 0.1708 -0.00000
37 0.1914 -0.00000
38 0.2232 -0.00000
39 0.2969 -0.00000
40 0.3286 -0.00000
41 0.3474 -0.00000
42 0.3989 -0.00000
43 0.4138 -0.00000
44 0.4779 -0.00000
45 0.5070 -0.00000
46 0.5207 -0.00000
47 0.5770 -0.00000
48 0.5857 -0.00000
49 0.6087 -0.00000
50 0.6227 -0.00000
51 0.6760 -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 -25.5181 1.00000
2 -24.9328 1.00000
3 -24.8723 1.00000
4 -18.5781 1.00000
5 -17.2894 1.00000
6 -16.8029 1.00000
7 -16.5338 1.00000
8 -13.6622 1.00000
9 -13.1153 1.00000
10 -11.9427 1.00000
11 -11.6631 1.00000
12 -11.0364 1.00000
13 -10.9587 1.00000
14 -10.8910 1.00000
15 -10.8030 1.00000
16 -10.6859 1.00000
17 -10.5846 1.00000
18 -10.3375 1.00000
19 -10.1648 1.00000
20 -8.1006 1.00000
21 -7.6175 1.00000
22 -7.2900 1.00000
23 -7.1687 1.00000
24 -6.8403 1.00000
25 -6.8018 1.00000
26 -6.4148 1.00000
27 -2.9285 -0.00000
28 -2.8756 -0.00000
29 -0.8230 -0.00000
30 -0.5042 -0.00000
31 -0.2356 -0.00000
32 -0.2021 -0.00000
33 -0.0435 -0.00000
34 0.1128 -0.00000
35 0.1874 -0.00000
36 0.1895 -0.00000
37 0.2801 -0.00000
38 0.2984 -0.00000
39 0.3415 -0.00000
40 0.3738 -0.00000
41 0.4237 -0.00000
42 0.4431 -0.00000
43 0.4776 -0.00000
44 0.5219 -0.00000
45 0.5417 -0.00000
46 0.5719 -0.00000
47 0.5991 -0.00000
48 0.6287 -0.00000
49 0.6429 -0.00000
50 0.6833 -0.00000
51 0.7037 -0.00000
52 0.7185 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.690 27.478 0.001 0.003 0.001 0.001 0.005 0.002
27.478 38.352 0.001 0.004 0.001 0.001 0.007 0.002
0.001 0.001 4.367 0.002 -0.000 8.147 0.004 -0.000
0.003 0.004 0.002 4.369 -0.000 0.004 8.152 -0.000
0.001 0.001 -0.000 -0.000 4.366 -0.000 -0.000 8.145
0.001 0.001 8.147 0.004 -0.000 15.209 0.008 -0.001
0.005 0.007 0.004 8.152 -0.000 0.008 15.218 -0.000
0.002 0.002 -0.000 -0.000 8.145 -0.001 -0.000 15.206
pseudopotential strength for first ion, spin component: 2
19.620 27.381 -0.011 -0.018 -0.001 -0.021 -0.034 -0.002
27.381 38.218 -0.016 -0.025 -0.001 -0.029 -0.048 -0.002
-0.011 -0.016 4.340 -0.005 -0.001 8.097 -0.010 -0.002
-0.018 -0.025 -0.005 4.333 -0.001 -0.010 8.084 -0.002
-0.001 -0.001 -0.001 -0.001 4.342 -0.002 -0.002 8.101
-0.021 -0.029 8.097 -0.010 -0.002 15.116 -0.017 -0.004
-0.034 -0.048 -0.010 8.084 -0.002 -0.017 15.092 -0.003
-0.002 -0.002 -0.002 -0.002 8.101 -0.004 -0.003 15.123
total augmentation occupancy for first ion, spin component: 1
10.175 -5.310 -1.523 -2.601 -0.002 0.551 0.936 -0.008
-5.310 3.096 1.035 1.744 -0.008 -0.330 -0.552 0.010
-1.523 1.035 5.106 -1.086 -0.315 -1.636 0.443 0.138
-2.601 1.744 -1.086 3.372 -0.325 0.443 -0.935 0.122
-0.002 -0.008 -0.315 -0.325 5.337 0.138 0.122 -1.722
0.551 -0.330 -1.636 0.443 0.138 0.554 -0.162 -0.054
0.936 -0.552 0.443 -0.935 0.122 -0.162 0.296 -0.045
-0.008 0.010 0.138 0.122 -1.722 -0.054 -0.045 0.581
total augmentation occupancy for first ion, spin component: 2
0.599 -0.399 -0.010 -0.034 -0.007 -0.013 -0.018 0.000
-0.399 0.366 0.150 0.282 0.024 -0.007 -0.015 -0.002
-0.010 0.150 0.249 0.245 0.017 -0.054 -0.008 0.001
-0.034 0.282 0.245 0.551 0.028 -0.009 -0.060 0.001
-0.007 0.024 0.017 0.028 0.116 0.001 0.000 -0.047
-0.013 -0.007 -0.054 -0.009 0.001 0.017 -0.004 -0.001
-0.018 -0.015 -0.008 -0.060 0.000 -0.004 0.010 -0.001
0.000 -0.002 0.001 0.001 -0.047 -0.001 -0.001 0.018
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1595.76558 1408.14185 247.74152 176.31804 -420.96395 -297.01866
Hartree 2101.10393 1951.82225 1108.23882 97.86496 -335.68282 -238.89925
E(xc) -214.34714 -214.22399 -215.06037 0.34570 -0.03491 0.07796
Local -4251.89750 -3916.00792 -1941.11895 -264.70719 752.01777 532.15768
n-local -86.57053 -90.41283 -95.48404 0.93606 -1.77385 -3.76575
augment 13.43433 14.24334 15.94659 -0.28519 0.39142 1.06337
Kinetic 838.47458 842.24309 875.39405 -10.48629 6.00404 6.26151
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0925997 -3.2500576 -3.3982205 -0.0138988 -0.0422955 -0.1231418
in kB -0.4129078 -0.4339307 -0.4537127 -0.0018557 -0.0056471 -0.0164412
external PRESSURE = -0.4335170 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.279E+02 -.515E+02 -.131E+03 0.278E+02 0.522E+02 0.131E+03 0.800E-01 -.824E+00 -.535E+00 -.162E-02 0.307E-03 -.805E-03
0.495E+02 0.115E+03 0.108E+02 -.494E+02 -.118E+03 -.944E+01 -.757E-01 0.280E+01 -.141E+01 0.647E-03 0.883E-03 0.893E-03
-.299E+02 -.789E+02 -.287E+02 0.305E+02 0.804E+02 0.289E+02 -.625E+00 -.150E+01 -.260E+00 -.940E-03 -.173E-02 -.581E-04
0.156E+03 0.111E+03 -.769E+02 -.162E+03 -.113E+03 0.789E+02 0.610E+01 0.223E+01 -.197E+01 0.309E-03 0.199E-02 -.178E-02
-.170E+03 -.110E+03 0.590E+02 0.174E+03 0.115E+03 -.612E+02 -.427E+01 -.483E+01 0.225E+01 -.208E-02 0.135E-02 -.109E-02
0.142E+03 -.153E+03 -.181E+02 -.146E+03 0.157E+03 0.197E+02 0.476E+01 -.471E+01 -.158E+01 0.104E-02 -.295E-03 -.110E-03
0.341E+02 0.249E+02 0.392E+02 -.375E+02 -.269E+02 -.435E+02 0.335E+01 0.210E+01 0.424E+01 0.104E-03 0.556E-04 0.125E-03
0.547E+01 -.520E+02 0.265E+02 -.609E+01 0.565E+02 -.294E+02 0.630E+00 -.457E+01 0.289E+01 -.704E-04 -.168E-03 0.153E-04
-.305E+02 -.933E+01 -.464E+02 0.336E+02 0.967E+01 0.510E+02 -.321E+01 -.338E+00 -.458E+01 -.103E-03 -.170E-03 -.406E-04
0.143E+02 0.754E+02 -.293E+02 -.140E+02 -.808E+02 0.311E+02 -.263E+00 0.540E+01 -.176E+01 -.511E-04 0.130E-03 -.137E-03
0.407E+02 -.168E+02 -.641E+02 -.425E+02 0.199E+02 0.684E+02 0.178E+01 -.310E+01 -.426E+01 -.117E-03 0.127E-03 -.416E-03
0.647E+02 0.184E+02 0.380E+02 -.684E+02 -.181E+02 -.422E+02 0.373E+01 -.301E+00 0.416E+01 0.769E-04 0.305E-03 -.990E-04
-.804E+02 0.127E+02 0.144E+02 0.856E+02 -.148E+02 -.151E+02 -.520E+01 0.214E+01 0.656E+00 -.993E-04 0.478E-04 -.219E-03
-.929E+01 -.386E+02 0.671E+02 0.760E+01 0.408E+02 -.720E+02 0.165E+01 -.224E+01 0.487E+01 -.202E-03 -.177E-04 0.124E-03
-.314E+02 -.612E+02 -.379E+02 0.317E+02 0.652E+02 0.417E+02 -.283E+00 -.404E+01 -.379E+01 -.412E-03 0.725E-04 -.237E-03
0.781E+02 0.358E+01 0.476E+01 -.832E+02 -.579E+01 -.512E+01 0.511E+01 0.224E+01 0.356E+00 -.408E-04 -.174E-03 -.137E-03
0.108E+02 -.458E+02 -.629E+02 -.100E+02 0.477E+02 0.681E+02 -.793E+00 -.186E+01 -.521E+01 0.230E-03 -.149E-03 -.527E-04
0.146E+02 -.694E+02 0.397E+02 -.144E+02 0.739E+02 -.433E+02 -.281E+00 -.443E+01 0.355E+01 0.165E-03 -.579E-04 -.186E-03
-.813E+02 0.192E+03 -.324E+02 0.107E+03 -.213E+03 0.242E+02 -.261E+02 0.214E+02 0.813E+01 -.449E-02 0.388E-03 -.377E-02
-.157E+03 0.140E+03 0.278E+02 0.163E+03 -.174E+03 -.321E+02 -.631E+01 0.344E+02 0.429E+01 0.141E-02 0.171E-03 0.469E-02
0.368E+02 -.543E+02 0.160E+03 -.281E+02 0.458E+02 -.190E+03 -.865E+01 0.842E+01 0.301E+02 0.102E-01 0.325E-02 0.195E-02
-----------------------------------------------------------------------------------------------
0.289E+02 -.484E+02 -.402E+02 0.568E-13 -.639E-13 -.568E-13 -.289E+02 0.484E+02 0.402E+02 0.400E-02 0.630E-02 -.135E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.41131 9.66013 10.80226 -0.020749 -0.056769 -0.029247
23.59454 9.89622 9.29302 0.037026 -0.024745 0.005350
24.16152 11.01692 9.66275 -0.003172 -0.012225 -0.028774
4.59282 7.73106 11.46951 0.023052 -0.023681 -0.010717
8.72338 10.50287 9.66044 0.082081 0.015435 0.004364
4.44882 11.51985 10.20303 -0.023987 -0.060623 0.001522
22.96500 9.51767 8.49097 -0.011109 0.021879 0.021083
24.03872 11.94543 9.08252 0.010654 0.010143 0.017554
24.78967 11.09089 10.55836 -0.033217 0.003249 -0.009699
4.64385 6.68785 11.81154 -0.000127 0.001398 0.008890
4.24694 8.35770 12.30879 0.007652 0.010863 0.020579
3.85941 7.79745 10.64965 -0.000237 0.021607 -0.022704
9.73377 10.08597 9.53361 -0.032897 0.020730 0.001190
8.39525 10.94166 8.70416 -0.039895 -0.027172 0.008325
8.76735 11.30334 10.42002 -0.000733 -0.028884 -0.013621
3.44244 11.07429 10.13604 0.015271 0.020478 0.003553
4.61246 11.87809 11.23301 -0.002580 0.002323 0.003240
4.50453 12.37603 9.51679 -0.016345 0.036651 -0.015986
5.89559 8.10352 11.01987 -0.028476 0.067208 -0.005219
7.86326 9.43387 10.05757 0.012418 0.011359 0.010684
5.43480 10.56524 9.80705 0.025371 -0.009224 0.029632
-----------------------------------------------------------------------------------
total drift: -0.001748 0.002545 -0.029122
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.3269105059 eV
energy without entropy= -112.3327084112 energy(sigma->0) = -112.32884314
d Force = 0.5485186E-03[ 0.362E-03, 0.735E-03] d Energy = 0.5420265E-03 0.649E-05
d Force =-0.1214021E+01[-0.120E+01,-0.123E+01] d Ewald =-0.1214020E+01-0.143E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000542 1 .order -0.000549 -0.000735 -0.000362
(g-gl).g = 0.375E-02 g.g = 0.377E-02 gl.gl = 0.308E-02
g(Force) = 0.377E-02 g(Stress)= 0.000E+00 ortho =-0.868E-04
gamma = 1.21623
trial = 0.20062
opt step = 0.39500 (harmonic = 0.39500) maximal distance =0.01339893
next E = -112.327092 (d E = -0.00072)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 167( 1) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.8024886E-03 (-0.5377148E-01)
number of electron 53.9999937 magnetization 1.9999992
augmentation part 2.4466134 magnetization 0.0651508
free energy = -0.112326098588E+03 energy without entropy= -0.112331896493E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 167( 2) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.9263742E-03 (-0.1199182E-02)
number of electron 53.9999937 magnetization 1.9999992
augmentation part 2.4473696 magnetization 0.0651281
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8862
0.8862
free energy = -0.112327024962E+03 energy without entropy= -0.112332822868E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 167( 3) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) : 0.1687612E-04 (-0.2640319E-04)
number of electron 53.9999937 magnetization 1.9999992
augmentation part 2.4472084 magnetization 0.0651188
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3600
0.9005 1.8195
free energy = -0.112327008086E+03 energy without entropy= -0.112332805991E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 167( 4) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1739146E-04 (-0.2258268E-04)
number of electron 53.9999937 magnetization 1.9999992
augmentation part 2.4469763 magnetization 0.0650997
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3057
2.3148 0.9131 0.6891
free energy = -0.112327025477E+03 energy without entropy= -0.112332823383E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 167( 5) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.3169307E-04 (-0.4781726E-05)
number of electron 53.9999937 magnetization 1.9999992
augmentation part 2.4470363 magnetization 0.0650940
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1857
2.3789 0.8384 0.8384 0.6873
free energy = -0.112327057171E+03 energy without entropy= -0.112332855076E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 167( 6) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1304061E-04 (-0.1962922E-05)
number of electron 53.9999937 magnetization 1.9999992
augmentation part 2.4471213 magnetization 0.0650905
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1713
2.4368 1.0380 1.0380 0.6443 0.6994
free energy = -0.112327070211E+03 energy without entropy= -0.112332868117E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 167( 7) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.1128720E-04 (-0.2574199E-06)
number of electron 53.9999937 magnetization 1.9999992
augmentation part 2.4471216 magnetization 0.0650915
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1693
2.4017 1.1302 1.1302 0.8589 0.8589 0.6358
free energy = -0.112327081498E+03 energy without entropy= -0.112332879404E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 167( 8) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.1406131E-04 (-0.9357893E-07)
number of electron 53.9999937 magnetization 1.9999992
augmentation part 2.4471331 magnetization 0.0650916
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2233
2.4802 1.7598 1.0952 0.9554 0.9554 0.7070 0.6102
free energy = -0.112327095560E+03 energy without entropy= -0.112332893465E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 167( 9) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.8649509E-05 (-0.3439280E-07)
number of electron 53.9999937 magnetization 1.9999992
augmentation part 2.4471331 magnetization 0.0650916
free energy = -0.112327104209E+03 energy without entropy= -0.112332902115E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.0374 2 -59.0211 3 -58.9120 4 -59.6902 5 -59.6017
6 -59.7707 7 -42.8213 8 -42.3441 9 -42.3262 10 -41.9363
11 -42.0188 12 -41.9267 13 -41.8438 14 -41.8149 15 -41.9114
16 -41.9973 17 -42.0742 18 -42.0224 19 -80.5064 20 -80.4811
21 -80.6044
E-fermi : -4.3924 XC(G=0): -0.2789 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.6358 1.00000
2 -25.0504 1.00000
3 -24.9833 1.00000
4 -18.9853 1.00000
5 -17.3264 1.00000
6 -16.8343 1.00000
7 -16.5617 1.00000
8 -14.1327 1.00000
9 -13.2376 1.00000
10 -12.0155 1.00000
11 -11.7367 1.00000
12 -11.2757 1.00000
13 -11.1367 1.00000
14 -10.9224 1.00000
15 -10.8431 1.00000
16 -10.7069 1.00000
17 -10.6106 1.00000
18 -10.4853 1.00000
19 -10.3644 1.00000
20 -8.3988 1.00000
21 -7.6987 1.00000
22 -7.4324 1.00000
23 -7.2685 1.00000
24 -7.0491 1.00000
25 -6.9033 1.00000
26 -6.4803 1.00000
27 -5.4318 1.00000
28 -4.5607 1.00000
29 -1.0957 -0.00000
30 -0.5927 -0.00000
31 -0.3439 -0.00000
32 -0.3146 -0.00000
33 -0.0848 -0.00000
34 0.0217 -0.00000
35 0.0725 -0.00000
36 0.1709 -0.00000
37 0.1911 -0.00000
38 0.2229 -0.00000
39 0.2941 -0.00000
40 0.3273 -0.00000
41 0.3505 -0.00000
42 0.3986 -0.00000
43 0.4107 -0.00000
44 0.4779 -0.00000
45 0.5057 -0.00000
46 0.5177 -0.00000
47 0.5744 -0.00000
48 0.5850 -0.00000
49 0.6094 -0.00000
50 0.6243 -0.00000
51 0.6713 -0.00000
52 0.6795 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5216 1.00000
2 -24.9339 1.00000
3 -24.8767 1.00000
4 -18.5866 1.00000
5 -17.2901 1.00000
6 -16.8042 1.00000
7 -16.5346 1.00000
8 -13.6554 1.00000
9 -13.1167 1.00000
10 -11.9443 1.00000
11 -11.6655 1.00000
12 -11.0378 1.00000
13 -10.9599 1.00000
14 -10.8927 1.00000
15 -10.8032 1.00000
16 -10.6871 1.00000
17 -10.5859 1.00000
18 -10.3386 1.00000
19 -10.1645 1.00000
20 -8.1010 1.00000
21 -7.6182 1.00000
22 -7.2912 1.00000
23 -7.1719 1.00000
24 -6.8477 1.00000
25 -6.8013 1.00000
26 -6.4174 1.00000
27 -2.9246 -0.00000
28 -2.8718 -0.00000
29 -0.8128 -0.00000
30 -0.5065 -0.00000
31 -0.2327 -0.00000
32 -0.1974 -0.00000
33 -0.0431 -0.00000
34 0.1096 -0.00000
35 0.1863 -0.00000
36 0.1878 -0.00000
37 0.2758 -0.00000
38 0.2961 -0.00000
39 0.3425 -0.00000
40 0.3745 -0.00000
41 0.4309 -0.00000
42 0.4419 -0.00000
43 0.4772 -0.00000
44 0.5221 -0.00000
45 0.5413 -0.00000
46 0.5647 -0.00000
47 0.5958 -0.00000
48 0.6234 -0.00000
49 0.6411 -0.00000
50 0.6811 -0.00000
51 0.7019 -0.00000
52 0.7153 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.690 27.478 0.001 0.003 0.001 0.001 0.005 0.002
27.478 38.352 0.001 0.004 0.001 0.001 0.007 0.002
0.001 0.001 4.367 0.002 -0.000 8.147 0.004 -0.000
0.003 0.004 0.002 4.369 -0.000 0.004 8.152 -0.000
0.001 0.001 -0.000 -0.000 4.366 -0.000 -0.000 8.145
0.001 0.001 8.147 0.004 -0.000 15.210 0.008 -0.001
0.005 0.007 0.004 8.152 -0.000 0.008 15.218 -0.000
0.002 0.002 -0.000 -0.000 8.145 -0.001 -0.000 15.206
pseudopotential strength for first ion, spin component: 2
19.620 27.381 -0.011 -0.018 -0.001 -0.021 -0.034 -0.002
27.381 38.218 -0.016 -0.025 -0.001 -0.029 -0.048 -0.002
-0.011 -0.016 4.340 -0.005 -0.001 8.097 -0.010 -0.002
-0.018 -0.025 -0.005 4.333 -0.001 -0.010 8.084 -0.002
-0.001 -0.001 -0.001 -0.001 4.342 -0.002 -0.002 8.101
-0.021 -0.029 8.097 -0.010 -0.002 15.116 -0.018 -0.004
-0.034 -0.048 -0.010 8.084 -0.002 -0.018 15.093 -0.003
-0.002 -0.002 -0.002 -0.002 8.101 -0.004 -0.003 15.123
total augmentation occupancy for first ion, spin component: 1
10.188 -5.318 -1.513 -2.609 -0.001 0.547 0.940 -0.008
-5.318 3.101 1.029 1.748 -0.008 -0.327 -0.554 0.010
-1.513 1.029 5.112 -1.087 -0.313 -1.639 0.444 0.137
-2.609 1.748 -1.087 3.374 -0.324 0.443 -0.935 0.122
-0.001 -0.008 -0.313 -0.324 5.345 0.137 0.122 -1.724
0.547 -0.327 -1.639 0.443 0.137 0.555 -0.162 -0.054
0.940 -0.554 0.444 -0.935 0.122 -0.162 0.296 -0.045
-0.008 0.010 0.137 0.122 -1.724 -0.054 -0.045 0.582
total augmentation occupancy for first ion, spin component: 2
0.599 -0.400 -0.010 -0.034 -0.007 -0.013 -0.019 0.000
-0.400 0.367 0.149 0.282 0.024 -0.007 -0.015 -0.002
-0.010 0.149 0.248 0.244 0.016 -0.054 -0.008 0.001
-0.034 0.282 0.244 0.551 0.027 -0.009 -0.060 0.001
-0.007 0.024 0.016 0.027 0.116 0.001 0.000 -0.047
-0.013 -0.007 -0.054 -0.009 0.001 0.017 -0.004 -0.001
-0.019 -0.015 -0.008 -0.060 0.000 -0.004 0.010 -0.001
0.000 -0.002 0.001 0.001 -0.047 -0.001 -0.001 0.018
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1596.82420 1408.39616 247.58198 176.96253 -421.54536 -297.50132
Hartree 2101.96233 1952.09729 1108.20704 98.26570 -335.96149 -239.18438
E(xc) -214.35571 -214.23221 -215.06865 0.34636 -0.03621 0.07753
Local -4253.81573 -3916.49352 -1940.95000 -265.70607 752.83492 532.89393
n-local -86.55670 -90.43928 -95.47954 0.92971 -1.78721 -3.76589
augment 13.43330 14.24591 15.94489 -0.28435 0.39685 1.06646
Kinetic 838.49479 842.34310 875.43142 -10.48707 6.07320 6.28252
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0693717 -3.1384072 -3.3887122 0.0268076 -0.0253079 -0.1311474
in kB -0.4098065 -0.4190237 -0.4524432 0.0035792 -0.0033790 -0.0175101
external PRESSURE = -0.4270911 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.278E+02 -.510E+02 -.131E+03 0.277E+02 0.518E+02 0.132E+03 0.857E-01 -.853E+00 -.500E+00 -.101E-02 0.183E-03 -.404E-03
0.497E+02 0.115E+03 0.110E+02 -.496E+02 -.118E+03 -.963E+01 -.897E-01 0.277E+01 -.142E+01 0.537E-04 -.249E-03 -.176E-03
-.301E+02 -.792E+02 -.288E+02 0.308E+02 0.807E+02 0.291E+02 -.608E+00 -.146E+01 -.248E+00 0.146E-03 -.852E-04 -.771E-04
0.156E+03 0.111E+03 -.769E+02 -.162E+03 -.113E+03 0.788E+02 0.610E+01 0.222E+01 -.197E+01 -.218E-03 0.370E-03 -.545E-03
-.170E+03 -.111E+03 0.594E+02 0.174E+03 0.115E+03 -.617E+02 -.424E+01 -.485E+01 0.228E+01 -.341E-03 0.350E-03 -.581E-03
0.142E+03 -.152E+03 -.180E+02 -.147E+03 0.157E+03 0.196E+02 0.477E+01 -.471E+01 -.157E+01 -.725E-03 0.119E-03 -.507E-03
0.341E+02 0.249E+02 0.392E+02 -.374E+02 -.270E+02 -.434E+02 0.334E+01 0.211E+01 0.423E+01 0.174E-04 -.438E-04 -.426E-04
0.546E+01 -.520E+02 0.265E+02 -.607E+01 0.565E+02 -.294E+02 0.628E+00 -.456E+01 0.289E+01 0.241E-04 0.689E-05 -.380E-04
-.305E+02 -.936E+01 -.464E+02 0.336E+02 0.971E+01 0.509E+02 -.320E+01 -.343E+00 -.457E+01 0.722E-04 -.210E-04 0.309E-04
0.143E+02 0.755E+02 -.292E+02 -.141E+02 -.809E+02 0.309E+02 -.258E+00 0.540E+01 -.176E+01 -.465E-04 0.447E-04 -.802E-04
0.406E+02 -.168E+02 -.642E+02 -.424E+02 0.199E+02 0.685E+02 0.178E+01 -.310E+01 -.427E+01 -.892E-04 0.932E-04 -.121E-03
0.647E+02 0.182E+02 0.380E+02 -.685E+02 -.179E+02 -.421E+02 0.374E+01 -.313E+00 0.416E+01 -.767E-04 0.145E-03 -.166E-03
-.804E+02 0.125E+02 0.147E+02 0.856E+02 -.146E+02 -.154E+02 -.520E+01 0.213E+01 0.673E+00 -.241E-04 0.298E-04 -.130E-03
-.906E+01 -.386E+02 0.672E+02 0.734E+01 0.408E+02 -.720E+02 0.168E+01 -.224E+01 0.487E+01 -.157E-03 0.193E-04 -.149E-03
-.314E+02 -.612E+02 -.379E+02 0.317E+02 0.653E+02 0.416E+02 -.288E+00 -.405E+01 -.379E+01 -.107E-03 0.913E-04 -.625E-04
0.780E+02 0.374E+01 0.483E+01 -.831E+02 -.596E+01 -.518E+01 0.509E+01 0.225E+01 0.357E+00 0.152E-03 0.952E-04 -.128E-03
0.109E+02 -.458E+02 -.629E+02 -.101E+02 0.477E+02 0.681E+02 -.783E+00 -.186E+01 -.521E+01 -.161E-03 -.480E-04 -.330E-03
0.148E+02 -.694E+02 0.397E+02 -.145E+02 0.738E+02 -.433E+02 -.268E+00 -.443E+01 0.355E+01 -.138E-03 -.216E-03 0.510E-04
-.809E+02 0.192E+03 -.319E+02 0.107E+03 -.213E+03 0.237E+02 -.261E+02 0.214E+02 0.820E+01 -.669E-03 0.292E-03 -.674E-03
-.158E+03 0.141E+03 0.268E+02 0.164E+03 -.175E+03 -.309E+02 -.646E+01 0.345E+02 0.414E+01 -.155E-02 0.126E-03 -.961E-03
0.362E+02 -.551E+02 0.160E+03 -.274E+02 0.469E+02 -.190E+03 -.880E+01 0.826E+01 0.301E+02 -.248E-02 0.607E-03 -.860E-03
-----------------------------------------------------------------------------------------------
0.291E+02 -.482E+02 -.402E+02 0.568E-13 -.284E-13 0.853E-13 -.291E+02 0.482E+02 0.402E+02 -.732E-02 0.191E-02 -.595E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.41345 9.65900 10.80349 -0.024734 -0.066041 -0.009383
23.59452 9.89731 9.29366 -0.018708 -0.133108 -0.036901
24.16096 11.01604 9.66328 0.055343 0.102599 0.007198
4.59093 7.73237 11.46890 0.022342 -0.034750 -0.010199
8.72161 10.50324 9.65989 0.102035 0.015269 0.013840
4.45163 11.51871 10.20294 -0.037071 -0.076909 0.008406
22.96562 9.51709 8.49123 -0.001957 0.030969 0.035767
24.03827 11.94519 9.08278 0.013657 -0.001788 0.027509
24.79023 11.09096 10.55906 -0.049532 0.000045 -0.028765
4.64089 6.68846 11.80923 -0.002403 0.002707 0.007132
4.24687 8.35761 12.30957 0.004488 0.018182 0.026727
3.85683 7.80108 10.64994 -0.002181 0.021994 -0.024407
9.73303 10.08931 9.52951 -0.041303 0.021296 0.000015
8.38856 10.94092 8.70534 -0.042970 -0.022464 -0.004206
8.76663 11.30384 10.41916 -0.001221 -0.025268 -0.012555
3.44613 11.06949 10.13543 0.034486 0.029353 0.004090
4.61339 11.87760 11.23320 -0.003225 0.000481 -0.003172
4.50487 12.37485 9.51658 -0.015299 0.036918 -0.017687
5.89358 8.10342 11.01880 -0.014832 0.070240 -0.008872
7.86606 9.43243 10.06112 0.015206 0.000789 0.005785
5.44139 10.56718 9.80787 0.007879 0.009485 0.019676
-----------------------------------------------------------------------------------
total drift: 0.003371 -0.001228 -0.023938
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.3271042092 eV
energy without entropy= -112.3329021145 energy(sigma->0) = -112.32903684
d Force = 0.1707884E-03[-0.896E-05, 0.351E-03] d Energy = 0.1937033E-03-0.229E-04
d Force =-0.1153368E+01[-0.114E+01,-0.116E+01] d Ewald =-0.1153367E+01-0.155E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 168( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.5760380E-03 (-0.6867597E-01)
number of electron 53.9999935 magnetization 1.9999992
augmentation part 2.4471213 magnetization 0.0650642
free energy = -0.112326519522E+03 energy without entropy= -0.112332317427E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 168( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1201758E-02 (-0.1501904E-02)
number of electron 53.9999935 magnetization 1.9999992
augmentation part 2.4478800 magnetization 0.0650182
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9028
0.9028
free energy = -0.112327721280E+03 energy without entropy= -0.112333519185E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 168( 3) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.3454673E-05 (-0.3311278E-04)
number of electron 53.9999935 magnetization 1.9999992
augmentation part 2.4476920 magnetization 0.0650205
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3820
0.8982 1.8658
free energy = -0.112327724735E+03 energy without entropy= -0.112333522640E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 168( 4) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.1358220E-04 (-0.2445112E-04)
number of electron 53.9999935 magnetization 1.9999992
augmentation part 2.4474670 magnetization 0.0649897
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3161
2.3505 0.9128 0.6850
free energy = -0.112327738317E+03 energy without entropy= -0.112333536222E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 168( 5) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.2060552E-04 (-0.5647216E-05)
number of electron 53.9999935 magnetization 1.9999992
augmentation part 2.4475289 magnetization 0.0649864
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1573
2.4018 0.7713 0.7713 0.6846
free energy = -0.112327758922E+03 energy without entropy= -0.112333556828E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 168( 6) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.4599660E-05 (-0.1304751E-05)
number of electron 53.9999935 magnetization 1.9999992
augmentation part 2.4475289 magnetization 0.0649864
free energy = -0.112327763522E+03 energy without entropy= -0.112333561427E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.0329 2 -59.0207 3 -58.9123 4 -59.6940 5 -59.5983
6 -59.7736 7 -42.8270 8 -42.3451 9 -42.3263 10 -41.9408
11 -42.0169 12 -41.9273 13 -41.8545 14 -41.8136 15 -41.9148
16 -42.0014 17 -42.0694 18 -42.0147 19 -80.5107 20 -80.4786
21 -80.6039
E-fermi : -4.3841 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 -25.6389 1.00000
2 -25.0527 1.00000
3 -24.9849 1.00000
4 -18.9845 1.00000
5 -17.3284 1.00000
6 -16.8351 1.00000
7 -16.5651 1.00000
8 -14.1357 1.00000
9 -13.2380 1.00000
10 -12.0172 1.00000
11 -11.7384 1.00000
12 -11.2758 1.00000
13 -11.1383 1.00000
14 -10.9229 1.00000
15 -10.8453 1.00000
16 -10.7104 1.00000
17 -10.6090 1.00000
18 -10.4870 1.00000
19 -10.3691 1.00000
20 -8.3970 1.00000
21 -7.7011 1.00000
22 -7.4311 1.00000
23 -7.2740 1.00000
24 -7.0482 1.00000
25 -6.9011 1.00000
26 -6.4839 1.00000
27 -5.4310 1.00000
28 -4.5525 1.00000
29 -1.0972 -0.00000
30 -0.5950 -0.00000
31 -0.3424 -0.00000
32 -0.3165 -0.00000
33 -0.0838 -0.00000
34 0.0245 -0.00000
35 0.0723 -0.00000
36 0.1650 -0.00000
37 0.1948 -0.00000
38 0.2267 -0.00000
39 0.2930 -0.00000
40 0.3268 -0.00000
41 0.3447 -0.00000
42 0.3953 -0.00000
43 0.4101 -0.00000
44 0.4776 -0.00000
45 0.5031 -0.00000
46 0.5184 -0.00000
47 0.5732 -0.00000
48 0.5910 -0.00000
49 0.6028 -0.00000
50 0.6271 -0.00000
51 0.6637 -0.00000
52 0.6822 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5248 1.00000
2 -24.9364 1.00000
3 -24.8786 1.00000
4 -18.5856 1.00000
5 -17.2921 1.00000
6 -16.8050 1.00000
7 -16.5380 1.00000
8 -13.6582 1.00000
9 -13.1173 1.00000
10 -11.9462 1.00000
11 -11.6673 1.00000
12 -11.0395 1.00000
13 -10.9601 1.00000
14 -10.8928 1.00000
15 -10.8056 1.00000
16 -10.6906 1.00000
17 -10.5841 1.00000
18 -10.3434 1.00000
19 -10.1665 1.00000
20 -8.1000 1.00000
21 -7.6206 1.00000
22 -7.2911 1.00000
23 -7.1764 1.00000
24 -6.8469 1.00000
25 -6.7995 1.00000
26 -6.4209 1.00000
27 -2.9235 -0.00000
28 -2.8620 -0.00000
29 -0.8142 -0.00000
30 -0.5012 -0.00000
31 -0.2294 -0.00000
32 -0.1937 -0.00000
33 -0.0393 -0.00000
34 0.1118 -0.00000
35 0.1841 -0.00000
36 0.1922 -0.00000
37 0.2764 -0.00000
38 0.2856 -0.00000
39 0.3467 -0.00000
40 0.3758 -0.00000
41 0.4350 -0.00000
42 0.4442 -0.00000
43 0.4737 -0.00000
44 0.5170 -0.00000
45 0.5345 -0.00000
46 0.5674 -0.00000
47 0.5993 -0.00000
48 0.6239 -0.00000
49 0.6496 -0.00000
50 0.6832 -0.00000
51 0.6952 -0.00000
52 0.7230 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.689 27.477 0.000 0.003 0.001 0.000 0.005 0.002
27.477 38.351 0.000 0.004 0.001 0.001 0.007 0.002
0.000 0.000 4.367 0.002 -0.000 8.147 0.004 -0.000
0.003 0.004 0.002 4.369 -0.000 0.004 8.152 -0.000
0.001 0.001 -0.000 -0.000 4.366 -0.000 -0.000 8.145
0.000 0.001 8.147 0.004 -0.000 15.210 0.008 -0.001
0.005 0.007 0.004 8.152 -0.000 0.008 15.218 -0.000
0.002 0.002 -0.000 -0.000 8.145 -0.001 -0.000 15.206
pseudopotential strength for first ion, spin component: 2
19.619 27.381 -0.011 -0.018 -0.001 -0.021 -0.034 -0.002
27.381 38.217 -0.016 -0.026 -0.001 -0.030 -0.048 -0.002
-0.011 -0.016 4.340 -0.005 -0.001 8.097 -0.010 -0.002
-0.018 -0.026 -0.005 4.333 -0.001 -0.010 8.084 -0.002
-0.001 -0.001 -0.001 -0.001 4.342 -0.002 -0.002 8.101
-0.021 -0.030 8.097 -0.010 -0.002 15.117 -0.018 -0.004
-0.034 -0.048 -0.010 8.084 -0.002 -0.018 15.093 -0.003
-0.002 -0.002 -0.002 -0.002 8.101 -0.004 -0.003 15.123
total augmentation occupancy for first ion, spin component: 1
10.216 -5.335 -1.513 -2.614 -0.005 0.547 0.941 -0.007
-5.335 3.110 1.028 1.751 -0.006 -0.327 -0.555 0.009
-1.513 1.028 5.133 -1.092 -0.304 -1.647 0.446 0.134
-2.614 1.751 -1.092 3.377 -0.324 0.445 -0.936 0.122
-0.005 -0.006 -0.304 -0.324 5.354 0.134 0.122 -1.728
0.547 -0.327 -1.647 0.445 0.134 0.558 -0.163 -0.052
0.941 -0.555 0.446 -0.936 0.122 -0.163 0.296 -0.045
-0.007 0.009 0.134 0.122 -1.728 -0.052 -0.045 0.583
total augmentation occupancy for first ion, spin component: 2
0.599 -0.400 -0.010 -0.034 -0.008 -0.013 -0.019 0.000
-0.400 0.367 0.148 0.282 0.024 -0.007 -0.015 -0.002
-0.010 0.148 0.247 0.243 0.016 -0.054 -0.008 0.001
-0.034 0.282 0.243 0.552 0.027 -0.009 -0.060 0.001
-0.008 0.024 0.016 0.027 0.116 0.001 0.000 -0.047
-0.013 -0.007 -0.054 -0.009 0.001 0.017 -0.004 -0.001
-0.019 -0.015 -0.008 -0.060 0.000 -0.004 0.010 -0.001
0.000 -0.002 0.001 0.001 -0.047 -0.001 -0.001 0.018
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1598.28948 1408.49028 247.23765 177.65216 -422.43046 -298.03891
Hartree 2103.00664 1952.30532 1108.08287 98.77684 -336.30742 -239.50535
E(xc) -214.36529 -214.24360 -215.07834 0.34574 -0.03783 0.07675
Local -4256.26021 -3916.83262 -1940.51318 -266.92056 753.97220 533.71663
n-local -86.55347 -90.45055 -95.48906 0.94142 -1.80791 -3.77409
augment 13.43359 14.25316 15.94654 -0.28486 0.40442 1.07012
Kinetic 838.47394 842.44164 875.47927 -10.49314 6.18186 6.32594
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0311632 -3.0922201 -3.3901096 0.0176013 -0.0251406 -0.1289172
in kB -0.4047051 -0.4128571 -0.4526297 0.0023500 -0.0033566 -0.0172123
external PRESSURE = -0.4233973 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.279E+02 -.505E+02 -.131E+03 0.278E+02 0.513E+02 0.132E+03 0.109E+00 -.838E+00 -.480E+00 -.153E-02 0.163E-02 -.307E-02
0.497E+02 0.115E+03 0.110E+02 -.496E+02 -.118E+03 -.959E+01 -.809E-01 0.277E+01 -.141E+01 -.250E-03 -.682E-03 0.409E-03
-.301E+02 -.791E+02 -.289E+02 0.307E+02 0.807E+02 0.291E+02 -.614E+00 -.146E+01 -.252E+00 -.150E-03 0.835E-04 0.903E-03
0.156E+03 0.111E+03 -.768E+02 -.162E+03 -.113E+03 0.788E+02 0.611E+01 0.223E+01 -.198E+01 -.243E-02 0.196E-02 -.230E-02
-.170E+03 -.111E+03 0.599E+02 0.174E+03 0.116E+03 -.621E+02 -.423E+01 -.486E+01 0.230E+01 -.435E-02 -.826E-04 -.884E-03
0.142E+03 -.152E+03 -.178E+02 -.147E+03 0.157E+03 0.194E+02 0.480E+01 -.467E+01 -.157E+01 0.233E-02 -.349E-02 -.344E-03
0.341E+02 0.250E+02 0.393E+02 -.374E+02 -.270E+02 -.435E+02 0.334E+01 0.211E+01 0.424E+01 0.323E-04 -.904E-04 0.780E-04
0.547E+01 -.520E+02 0.265E+02 -.609E+01 0.565E+02 -.294E+02 0.630E+00 -.456E+01 0.289E+01 -.674E-05 0.333E-05 0.106E-03
-.305E+02 -.936E+01 -.464E+02 0.336E+02 0.971E+01 0.509E+02 -.320E+01 -.343E+00 -.457E+01 -.582E-04 -.122E-04 0.153E-04
0.144E+02 0.755E+02 -.291E+02 -.142E+02 -.809E+02 0.308E+02 -.250E+00 0.541E+01 -.175E+01 -.306E-03 -.223E-03 -.938E-04
0.405E+02 -.167E+02 -.643E+02 -.423E+02 0.198E+02 0.686E+02 0.177E+01 -.309E+01 -.428E+01 -.500E-03 0.203E-03 -.427E-03
0.648E+02 0.180E+02 0.379E+02 -.686E+02 -.177E+02 -.421E+02 0.374E+01 -.329E+00 0.415E+01 -.256E-03 0.380E-03 -.385E-03
-.805E+02 0.123E+02 0.150E+02 0.857E+02 -.144E+02 -.157E+02 -.522E+01 0.212E+01 0.697E+00 -.531E-03 0.427E-04 -.266E-03
-.876E+01 -.386E+02 0.672E+02 0.700E+01 0.408E+02 -.721E+02 0.172E+01 -.223E+01 0.487E+01 -.280E-03 -.289E-03 0.431E-03
-.315E+02 -.613E+02 -.378E+02 0.318E+02 0.654E+02 0.416E+02 -.288E+00 -.405E+01 -.379E+01 -.683E-03 -.280E-03 -.570E-03
0.780E+02 0.392E+01 0.490E+01 -.830E+02 -.616E+01 -.526E+01 0.509E+01 0.227E+01 0.361E+00 -.635E-03 -.850E-03 -.270E-03
0.110E+02 -.458E+02 -.629E+02 -.103E+02 0.477E+02 0.681E+02 -.774E+00 -.187E+01 -.520E+01 0.462E-03 -.317E-03 0.578E-03
0.150E+02 -.693E+02 0.397E+02 -.147E+02 0.738E+02 -.432E+02 -.254E+00 -.442E+01 0.354E+01 0.295E-03 0.322E-03 -.928E-03
-.804E+02 0.192E+03 -.315E+02 0.106E+03 -.213E+03 0.232E+02 -.260E+02 0.214E+02 0.827E+01 -.799E-02 0.459E-02 -.800E-02
-.158E+03 0.141E+03 0.257E+02 0.165E+03 -.176E+03 -.297E+02 -.663E+01 0.345E+02 0.398E+01 0.373E-02 -.743E-03 0.978E-02
0.354E+02 -.562E+02 0.160E+03 -.264E+02 0.482E+02 -.190E+03 -.902E+01 0.804E+01 0.301E+02 0.245E-01 0.304E-02 0.371E-02
-----------------------------------------------------------------------------------------------
0.292E+02 -.481E+02 -.401E+02 0.995E-13 0.284E-13 0.000E+00 -.292E+02 0.481E+02 0.401E+02 0.114E-01 0.520E-02 -.152E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.41562 9.65708 10.80478 -0.019340 -0.039804 0.008738
23.59430 9.89722 9.29401 0.002188 -0.115997 -0.015813
24.16088 11.01605 9.66394 0.048629 0.086716 0.002301
4.58902 7.73349 11.46813 0.007109 -0.019442 -0.005742
8.72062 10.50380 9.65940 0.062448 0.013301 0.010252
4.45441 11.51667 10.20292 -0.020291 -0.042530 0.002773
22.96629 9.51674 8.49187 -0.014953 0.024757 0.020590
24.03791 11.94489 9.08333 0.013969 0.003349 0.025644
24.79038 11.09103 10.55956 -0.050713 -0.000627 -0.028677
4.63754 6.68917 11.80671 -0.000797 -0.004191 0.005737
4.24683 8.35769 12.31070 0.005853 0.014355 0.020219
3.85391 7.80538 10.65003 0.001911 0.018626 -0.018494
9.73180 10.09327 9.52490 -0.015742 0.007854 -0.004723
8.38061 10.93987 8.70662 -0.035914 -0.019956 -0.006331
8.76580 11.30415 10.41807 0.002890 -0.010750 -0.001735
3.45061 11.06439 10.13479 0.030349 0.022962 0.003018
4.61440 11.87704 11.23339 -0.006481 -0.006041 -0.014556
4.50510 12.37388 9.51617 -0.016618 0.010979 -0.000304
5.89117 8.10399 11.01751 -0.008291 0.040534 -0.010926
7.86936 9.43083 10.06516 0.024737 -0.008005 0.001826
5.44887 10.56945 9.80899 -0.010941 0.023910 0.006204
-----------------------------------------------------------------------------------
total drift: 0.003617 0.001065 -0.024266
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.3277635221 eV
energy without entropy= -112.3335614274 energy(sigma->0) = -112.32969616
d Force = 0.6755075E-03[ 0.553E-03, 0.798E-03] d Energy = 0.6593129E-03 0.162E-04
d Force =-0.1215089E+01[-0.120E+01,-0.123E+01] d Ewald =-0.1215089E+01-0.371E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000659 1 .order -0.000676 -0.000798 -0.000553
(g-gl).g = 0.404E-02 g.g = 0.396E-02 gl.gl = 0.377E-02
g(Force) = 0.396E-02 g(Stress)= 0.000E+00 ortho =-0.461E-04
gamma = 1.07131
trial = 0.20382
opt step = 0.66384 (harmonic = 0.66384) maximal distance =0.02437664
next E = -112.328404 (d E = -0.00130)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 169( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.5876193E-02 (-0.3497134E+00)
number of electron 53.9999950 magnetization 1.9999992
augmentation part 2.4473772 magnetization 0.0649120
free energy = -0.112321882729E+03 energy without entropy= -0.112327680635E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 169( 2) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.6151061E-02 (-0.7756893E-02)
number of electron 53.9999949 magnetization 1.9999992
augmentation part 2.4495442 magnetization 0.0648057
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8964
0.8964
free energy = -0.112328033790E+03 energy without entropy= -0.112333831696E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 169( 3) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.3724631E-04 (-0.1719179E-03)
number of electron 53.9999949 magnetization 1.9999992
augmentation part 2.4488683 magnetization 0.0648343
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3840
0.8988 1.8693
free energy = -0.112328071037E+03 energy without entropy= -0.112333868942E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 169( 4) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1013477E-03 (-0.1336627E-03)
number of electron 53.9999949 magnetization 1.9999992
augmentation part 2.4481646 magnetization 0.0647709
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3102
2.3408 0.9020 0.6878
free energy = -0.112328172384E+03 energy without entropy= -0.112333970290E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 169( 5) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.1175553E-03 (-0.2928058E-04)
number of electron 53.9999949 magnetization 1.9999992
augmentation part 2.4483540 magnetization 0.0647605
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1712
2.4004 0.7988 0.7988 0.6868
free energy = -0.112328289940E+03 energy without entropy= -0.112334087845E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 169( 6) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) :-0.1579773E-04 (-0.8803739E-05)
number of electron 53.9999949 magnetization 1.9999992
augmentation part 2.4486109 magnetization 0.0647544
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1563
2.4345 0.9994 0.9994 0.6428 0.7054
free energy = -0.112328305737E+03 energy without entropy= -0.112334103643E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 169( 7) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.2281856E-04 (-0.1278307E-05)
number of electron 53.9999949 magnetization 1.9999992
augmentation part 2.4486140 magnetization 0.0647527
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1933
2.4041 1.2011 1.2011 0.8584 0.8584 0.6369
free energy = -0.112328328556E+03 energy without entropy= -0.112334126461E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 169( 8) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.3484841E-04 (-0.7063862E-06)
number of electron 53.9999949 magnetization 1.9999992
augmentation part 2.4486750 magnetization 0.0647484
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2133
2.4887 1.6844 1.1091 0.9330 0.9330 0.7244 0.6207
free energy = -0.112328363404E+03 energy without entropy= -0.112334161310E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 169( 9) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1743005E-04 (-0.2006097E-06)
number of electron 53.9999949 magnetization 1.9999992
augmentation part 2.4486737 magnetization 0.0647503
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1962
2.4931 1.6923 1.1438 1.1438 0.8864 0.8864 0.6918 0.6318
free energy = -0.112328380835E+03 energy without entropy= -0.112334178740E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 169( 10) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1631752E-04 (-0.1045045E-06)
number of electron 53.9999949 magnetization 1.9999992
augmentation part 2.4486510 magnetization 0.0647516
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2289
2.4804 2.0764 1.2894 1.2894 0.8940 0.8940 0.8316 0.6792 0.6256
free energy = -0.112328397152E+03 energy without entropy= -0.112334195057E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 169( 11) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1493669E-04 (-0.4069162E-07)
number of electron 53.9999949 magnetization 1.9999992
augmentation part 2.4486448 magnetization 0.0647514
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2352
2.5484 2.1412 1.4214 1.4214 0.8604 0.8604 0.9036 0.9036 0.6210 0.6703
free energy = -0.112328412089E+03 energy without entropy= -0.112334209994E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 169( 12) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.9978614E-05 (-0.1621074E-07)
number of electron 53.9999949 magnetization 1.9999992
augmentation part 2.4486448 magnetization 0.0647514
free energy = -0.112328422067E+03 energy without entropy= -0.112334219973E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.0250 2 -59.0203 3 -58.9133 4 -59.7023 5 -59.5929
6 -59.7776 7 -42.8401 8 -42.3472 9 -42.3272 10 -41.9496
11 -42.0127 12 -41.9299 13 -41.8758 14 -41.8094 15 -41.9218
16 -42.0111 17 -42.0597 18 -41.9971 19 -80.5218 20 -80.4751
21 -80.6049
E-fermi : -4.3665 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 -25.6467 1.00000
2 -25.0604 1.00000
3 -24.9871 1.00000
4 -18.9829 1.00000
5 -17.3329 1.00000
6 -16.8367 1.00000
7 -16.5727 1.00000
8 -14.1426 1.00000
9 -13.2391 1.00000
10 -12.0216 1.00000
11 -11.7422 1.00000
12 -11.2763 1.00000
13 -11.1420 1.00000
14 -10.9244 1.00000
15 -10.8499 1.00000
16 -10.7186 1.00000
17 -10.6043 1.00000
18 -10.4912 1.00000
19 -10.3792 1.00000
20 -8.3936 1.00000
21 -7.7073 1.00000
22 -7.4292 1.00000
23 -7.2874 1.00000
24 -7.0466 1.00000
25 -6.8966 1.00000
26 -6.4933 1.00000
27 -5.4297 1.00000
28 -4.5349 1.00000
29 -1.1008 -0.00000
30 -0.5977 -0.00000
31 -0.3342 -0.00000
32 -0.3177 -0.00000
33 -0.0874 -0.00000
34 0.0230 -0.00000
35 0.0709 -0.00000
36 0.1606 -0.00000
37 0.1963 -0.00000
38 0.2281 -0.00000
39 0.2870 -0.00000
40 0.3211 -0.00000
41 0.3445 -0.00000
42 0.3920 -0.00000
43 0.4114 -0.00000
44 0.4753 -0.00000
45 0.5025 -0.00000
46 0.5194 -0.00000
47 0.5688 -0.00000
48 0.5873 -0.00000
49 0.6033 -0.00000
50 0.6243 -0.00000
51 0.6574 -0.00000
52 0.6815 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5329 1.00000
2 -24.9444 1.00000
3 -24.8812 1.00000
4 -18.5836 1.00000
5 -17.2965 1.00000
6 -16.8066 1.00000
7 -16.5455 1.00000
8 -13.6649 1.00000
9 -13.1191 1.00000
10 -11.9510 1.00000
11 -11.6714 1.00000
12 -11.0435 1.00000
13 -10.9608 1.00000
14 -10.8931 1.00000
15 -10.8107 1.00000
16 -10.6989 1.00000
17 -10.5792 1.00000
18 -10.3539 1.00000
19 -10.1714 1.00000
20 -8.0985 1.00000
21 -7.6265 1.00000
22 -7.2918 1.00000
23 -7.1875 1.00000
24 -6.8453 1.00000
25 -6.7958 1.00000
26 -6.4301 1.00000
27 -2.9214 -0.00000
28 -2.8424 -0.00000
29 -0.8179 -0.00000
30 -0.5088 -0.00000
31 -0.2271 -0.00000
32 -0.1931 -0.00000
33 -0.0446 -0.00000
34 0.1105 -0.00000
35 0.1774 -0.00000
36 0.1918 -0.00000
37 0.2752 -0.00000
38 0.2848 -0.00000
39 0.3464 -0.00000
40 0.3796 -0.00000
41 0.4373 -0.00000
42 0.4423 -0.00000
43 0.4716 -0.00000
44 0.5143 -0.00000
45 0.5350 -0.00000
46 0.5621 -0.00000
47 0.6009 -0.00000
48 0.6240 -0.00000
49 0.6504 -0.00000
50 0.6838 -0.00000
51 0.6933 -0.00000
52 0.7181 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.689 27.477 0.000 0.003 0.001 0.000 0.005 0.002
27.477 38.350 0.000 0.004 0.001 -0.000 0.007 0.002
0.000 0.000 4.367 0.002 -0.000 8.148 0.004 -0.000
0.003 0.004 0.002 4.370 -0.000 0.004 8.152 -0.000
0.001 0.001 -0.000 -0.000 4.366 -0.000 -0.000 8.145
0.000 -0.000 8.148 0.004 -0.000 15.210 0.008 -0.001
0.005 0.007 0.004 8.152 -0.000 0.008 15.218 -0.000
0.002 0.002 -0.000 -0.000 8.145 -0.001 -0.000 15.206
pseudopotential strength for first ion, spin component: 2
19.619 27.380 -0.011 -0.019 -0.001 -0.022 -0.035 -0.001
27.380 38.217 -0.016 -0.026 -0.001 -0.030 -0.048 -0.002
-0.011 -0.016 4.340 -0.005 -0.001 8.098 -0.010 -0.002
-0.019 -0.026 -0.005 4.333 -0.001 -0.010 8.084 -0.002
-0.001 -0.001 -0.001 -0.001 4.342 -0.002 -0.002 8.101
-0.022 -0.030 8.098 -0.010 -0.002 15.118 -0.018 -0.004
-0.035 -0.048 -0.010 8.084 -0.002 -0.018 15.093 -0.003
-0.001 -0.002 -0.002 -0.002 8.101 -0.004 -0.003 15.124
total augmentation occupancy for first ion, spin component: 1
10.276 -5.371 -1.511 -2.624 -0.016 0.547 0.945 -0.002
-5.371 3.131 1.027 1.757 -0.000 -0.327 -0.557 0.007
-1.511 1.027 5.178 -1.103 -0.285 -1.665 0.450 0.127
-2.624 1.757 -1.103 3.382 -0.324 0.450 -0.937 0.122
-0.016 -0.000 -0.285 -0.324 5.375 0.126 0.121 -1.735
0.547 -0.327 -1.665 0.450 0.126 0.565 -0.165 -0.050
0.945 -0.557 0.450 -0.937 0.121 -0.165 0.297 -0.045
-0.002 0.007 0.127 0.122 -1.735 -0.050 -0.045 0.586
total augmentation occupancy for first ion, spin component: 2
0.600 -0.402 -0.010 -0.034 -0.008 -0.013 -0.019 0.001
-0.402 0.368 0.147 0.282 0.023 -0.007 -0.015 -0.002
-0.010 0.147 0.244 0.240 0.016 -0.054 -0.007 0.001
-0.034 0.282 0.240 0.553 0.026 -0.009 -0.060 0.001
-0.008 0.023 0.016 0.026 0.115 0.001 0.000 -0.047
-0.013 -0.007 -0.054 -0.009 0.001 0.017 -0.004 -0.001
-0.019 -0.015 -0.007 -0.060 0.000 -0.004 0.010 -0.001
0.001 -0.002 0.001 0.001 -0.047 -0.001 -0.001 0.018
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1601.58226 1408.61095 246.45227 179.23748 -424.39856 -299.20033
Hartree 2105.36338 1952.72866 1107.79791 99.93549 -337.08528 -240.19444
E(xc) -214.38332 -214.26616 -215.09657 0.34442 -0.04159 0.07500
Local -4261.75740 -3917.45537 -1939.50718 -269.68565 756.51246 535.48749
n-local -86.53745 -90.47367 -95.50799 0.97155 -1.85526 -3.79080
augment 13.43521 14.27100 15.95135 -0.28589 0.42151 1.07806
Kinetic 838.41714 842.65901 875.58432 -10.51111 6.42710 6.41996
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9360276 -2.9814148 -3.3817430 0.0062871 -0.0196207 -0.1250682
in kB -0.3920031 -0.3980629 -0.4515127 0.0008394 -0.0026197 -0.0166984
external PRESSURE = -0.4138596 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.281E+02 -.494E+02 -.132E+03 0.279E+02 0.502E+02 0.132E+03 0.168E+00 -.813E+00 -.438E+00 -.924E-03 -.311E-03 -.883E-03
0.496E+02 0.115E+03 0.109E+02 -.495E+02 -.118E+03 -.950E+01 -.612E-01 0.278E+01 -.140E+01 0.866E-04 -.737E-04 -.957E-04
-.301E+02 -.790E+02 -.290E+02 0.307E+02 0.805E+02 0.292E+02 -.626E+00 -.148E+01 -.260E+00 0.905E-04 -.906E-04 -.928E-04
0.157E+03 0.110E+03 -.768E+02 -.163E+03 -.113E+03 0.788E+02 0.612E+01 0.225E+01 -.199E+01 -.587E-03 -.278E-03 -.601E-03
-.169E+03 -.111E+03 0.608E+02 0.173E+03 0.116E+03 -.632E+02 -.422E+01 -.488E+01 0.235E+01 -.559E-03 -.389E-03 -.588E-03
0.143E+03 -.151E+03 -.174E+02 -.148E+03 0.156E+03 0.190E+02 0.486E+01 -.459E+01 -.157E+01 -.748E-03 -.420E-03 -.817E-03
0.341E+02 0.250E+02 0.393E+02 -.374E+02 -.271E+02 -.436E+02 0.335E+01 0.213E+01 0.426E+01 0.199E-04 -.225E-04 -.200E-04
0.550E+01 -.520E+02 0.266E+02 -.612E+01 0.565E+02 -.294E+02 0.635E+00 -.456E+01 0.289E+01 0.196E-04 -.207E-04 -.145E-04
-.305E+02 -.937E+01 -.464E+02 0.337E+02 0.971E+01 0.509E+02 -.321E+01 -.344E+00 -.456E+01 0.352E-04 -.183E-04 -.134E-04
0.147E+02 0.756E+02 -.288E+02 -.144E+02 -.810E+02 0.306E+02 -.232E+00 0.542E+01 -.173E+01 -.902E-04 -.216E-04 -.126E-03
0.403E+02 -.166E+02 -.645E+02 -.420E+02 0.197E+02 0.688E+02 0.174E+01 -.307E+01 -.429E+01 -.134E-03 -.815E-04 -.170E-03
0.650E+02 0.176E+02 0.378E+02 -.687E+02 -.172E+02 -.419E+02 0.374E+01 -.365E+00 0.413E+01 -.965E-04 0.923E-05 -.175E-03
-.806E+02 0.119E+02 0.157E+02 0.859E+02 -.140E+02 -.164E+02 -.526E+01 0.209E+01 0.750E+00 -.570E-04 -.427E-04 -.155E-03
-.807E+01 -.385E+02 0.673E+02 0.625E+01 0.407E+02 -.721E+02 0.180E+01 -.221E+01 0.484E+01 -.165E-03 -.791E-04 -.173E-03
-.316E+02 -.615E+02 -.378E+02 0.319E+02 0.656E+02 0.416E+02 -.288E+00 -.407E+01 -.380E+01 -.850E-04 -.107E-04 -.123E-03
0.779E+02 0.430E+01 0.507E+01 -.830E+02 -.660E+01 -.544E+01 0.508E+01 0.230E+01 0.368E+00 -.141E-03 -.110E-03 -.190E-03
0.113E+02 -.459E+02 -.628E+02 -.106E+02 0.478E+02 0.679E+02 -.753E+00 -.188E+01 -.519E+01 -.197E-03 -.465E-04 -.175E-03
0.154E+02 -.692E+02 0.396E+02 -.152E+02 0.735E+02 -.431E+02 -.223E+00 -.440E+01 0.351E+01 -.182E-03 -.119E-03 -.134E-03
-.792E+02 0.193E+03 -.305E+02 0.105E+03 -.214E+03 0.220E+02 -.257E+02 0.214E+02 0.842E+01 -.830E-03 -.617E-03 -.904E-03
-.160E+03 0.142E+03 0.233E+02 0.167E+03 -.177E+03 -.269E+02 -.702E+01 0.345E+02 0.363E+01 -.169E-02 -.467E-03 -.157E-02
0.337E+02 -.586E+02 0.159E+03 -.242E+02 0.511E+02 -.189E+03 -.950E+01 0.755E+01 0.300E+02 -.212E-02 -.111E-02 -.158E-02
-----------------------------------------------------------------------------------------------
0.296E+02 -.477E+02 -.400E+02 -.284E-13 0.142E-13 -.853E-13 -.296E+02 0.477E+02 0.400E+02 -.836E-02 -.432E-02 -.860E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.42050 9.65275 10.80769 -0.000918 0.015963 0.046074
23.59383 9.89703 9.29482 0.048946 -0.077474 0.031867
24.16070 11.01608 9.66544 0.033627 0.051847 -0.007731
4.58472 7.73603 11.46637 -0.029469 0.013814 0.006136
8.71840 10.50507 9.65830 -0.029250 0.009774 -0.001403
4.46068 11.51205 10.20288 0.019051 0.035327 -0.010901
22.96780 9.51596 8.49332 -0.044631 0.010565 -0.013889
24.03708 11.94424 9.08459 0.014478 0.014832 0.021593
24.79071 11.09120 10.56069 -0.053697 -0.002165 -0.028624
4.62998 6.69077 11.80101 0.002280 -0.020181 0.002605
4.24674 8.35786 12.31325 0.008765 0.005415 0.005104
3.84732 7.81508 10.65023 0.011757 0.011278 -0.004499
9.72901 10.10220 9.51449 0.039158 -0.021646 -0.016039
8.36268 10.93750 8.70951 -0.018740 -0.017177 -0.005186
8.76393 11.30485 10.41561 0.011694 0.021340 0.021792
3.46072 11.05286 10.13335 0.020898 0.007543 0.000444
4.61669 11.87579 11.23381 -0.013164 -0.020892 -0.038386
4.50562 12.37170 9.51525 -0.018650 -0.045903 0.036722
5.88574 8.10527 11.01459 0.006418 -0.028547 -0.015761
7.87681 9.42720 10.07429 0.045248 -0.020590 -0.008088
5.46577 10.57457 9.81151 -0.053799 0.056877 -0.021831
-----------------------------------------------------------------------------------
total drift: 0.006022 0.006129 -0.024767
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.3284220673 eV
energy without entropy= -112.3342199727 energy(sigma->0) = -112.33035470
d Force = 0.6508015E-03[ 0.535E-04, 0.125E-02] d Energy = 0.6585453E-03-0.774E-05
d Force =-0.2628131E+01[-0.255E+01,-0.271E+01] d Ewald =-0.2628119E+01-0.118E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 170( 1) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) : 0.1272251E-03 (-0.3738735E-01)
number of electron 53.9999962 magnetization 1.9999992
augmentation part 2.4482897 magnetization 0.0647636
free energy = -0.112328284864E+03 energy without entropy= -0.112334082769E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 170( 2) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.6233725E-03 (-0.8293580E-03)
number of electron 53.9999962 magnetization 1.9999992
augmentation part 2.4485319 magnetization 0.0647764
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8819
0.8819
free energy = -0.112328908236E+03 energy without entropy= -0.112334706142E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 170( 3) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.1404986E-04 (-0.2208660E-04)
number of electron 53.9999962 magnetization 1.9999992
augmentation part 2.4485109 magnetization 0.0647837
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2724
0.8695 1.6754
free energy = -0.112328922286E+03 energy without entropy= -0.112334720191E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 170( 4) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) : 0.1481698E-04 (-0.1090874E-04)
number of electron 53.9999962 magnetization 1.9999992
augmentation part 2.4483914 magnetization 0.0647811
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3029
2.3187 0.9158 0.6741
free energy = -0.112328907469E+03 energy without entropy= -0.112334705374E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 170( 5) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.3577850E-04 (-0.2440833E-05)
number of electron 53.9999962 magnetization 1.9999992
augmentation part 2.4484323 magnetization 0.0647778
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1773
2.3842 0.8420 0.8420 0.6409
free energy = -0.112328943248E+03 energy without entropy= -0.112334741153E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 170( 6) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1020366E-04 (-0.7606897E-06)
number of electron 53.9999962 magnetization 1.9999992
augmentation part 2.4484718 magnetization 0.0647763
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2029
2.4378 1.1316 1.1316 0.6921 0.6217
free energy = -0.112328953451E+03 energy without entropy= -0.112334751357E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 170( 7) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1064707E-04 (-0.2099291E-06)
number of electron 53.9999962 magnetization 1.9999992
augmentation part 2.4484779 magnetization 0.0647750
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1671
2.4260 1.2124 1.2124 0.7696 0.7696 0.6127
free energy = -0.112328964098E+03 energy without entropy= -0.112334762004E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 170( 8) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.8585765E-05 (-0.4442756E-07)
number of electron 53.9999962 magnetization 1.9999992
augmentation part 2.4484779 magnetization 0.0647750
free energy = -0.112328972684E+03 energy without entropy= -0.112334770589E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.0279 2 -59.0244 3 -58.9133 4 -59.7063 5 -59.5912
6 -59.7736 7 -42.8369 8 -42.3543 9 -42.3341 10 -41.9499
11 -42.0161 12 -41.9346 13 -41.8715 14 -41.8081 15 -41.9209
16 -42.0086 17 -42.0599 18 -42.0001 19 -80.5255 20 -80.4743
21 -80.6038
E-fermi : -4.3678 XC(G=0): -0.2761 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.6475 1.00000
2 -25.0634 1.00000
3 -24.9874 1.00000
4 -18.9767 1.00000
5 -17.3319 1.00000
6 -16.8362 1.00000
7 -16.5719 1.00000
8 -14.1463 1.00000
9 -13.2397 1.00000
10 -12.0226 1.00000
11 -11.7423 1.00000
12 -11.2761 1.00000
13 -11.1433 1.00000
14 -10.9264 1.00000
15 -10.8504 1.00000
16 -10.7215 1.00000
17 -10.6039 1.00000
18 -10.4885 1.00000
19 -10.3785 1.00000
20 -8.3932 1.00000
21 -7.7066 1.00000
22 -7.4276 1.00000
23 -7.2912 1.00000
24 -7.0414 1.00000
25 -6.8926 1.00000
26 -6.4952 1.00000
27 -5.4384 1.00000
28 -4.5362 1.00000
29 -1.1090 -0.00000
30 -0.5961 -0.00000
31 -0.3332 -0.00000
32 -0.3168 -0.00000
33 -0.0821 -0.00000
34 0.0227 -0.00000
35 0.0783 -0.00000
36 0.1613 -0.00000
37 0.2048 -0.00000
38 0.2318 -0.00000
39 0.2901 -0.00000
40 0.3228 -0.00000
41 0.3444 -0.00000
42 0.3926 -0.00000
43 0.4153 -0.00000
44 0.4887 -0.00000
45 0.5084 -0.00000
46 0.5213 -0.00000
47 0.5695 -0.00000
48 0.5874 -0.00000
49 0.6000 -0.00000
50 0.6316 -0.00000
51 0.6588 -0.00000
52 0.6863 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5336 1.00000
2 -24.9474 1.00000
3 -24.8814 1.00000
4 -18.5780 1.00000
5 -17.2954 1.00000
6 -16.8061 1.00000
7 -16.5446 1.00000
8 -13.6681 1.00000
9 -13.1195 1.00000
10 -11.9519 1.00000
11 -11.6715 1.00000
12 -11.0452 1.00000
13 -10.9602 1.00000
14 -10.8949 1.00000
15 -10.8110 1.00000
16 -10.7019 1.00000
17 -10.5788 1.00000
18 -10.3532 1.00000
19 -10.1711 1.00000
20 -8.0982 1.00000
21 -7.6252 1.00000
22 -7.2900 1.00000
23 -7.1911 1.00000
24 -6.8398 1.00000
25 -6.7920 1.00000
26 -6.4319 1.00000
27 -2.9255 -0.00000
28 -2.8447 -0.00000
29 -0.8255 -0.00000
30 -0.5057 -0.00000
31 -0.2235 -0.00000
32 -0.1906 -0.00000
33 -0.0391 -0.00000
34 0.1171 -0.00000
35 0.1774 -0.00000
36 0.1995 -0.00000
37 0.2778 -0.00000
38 0.2901 -0.00000
39 0.3528 -0.00000
40 0.3876 -0.00000
41 0.4416 -0.00000
42 0.4457 -0.00000
43 0.4752 -0.00000
44 0.5217 -0.00000
45 0.5425 -0.00000
46 0.5648 -0.00000
47 0.6148 -0.00000
48 0.6273 -0.00000
49 0.6553 -0.00000
50 0.6852 -0.00000
51 0.6961 -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
19.689 27.477 0.000 0.003 0.001 -0.000 0.005 0.002
27.477 38.351 0.000 0.004 0.001 -0.000 0.007 0.003
0.000 0.000 4.367 0.002 -0.000 8.148 0.004 -0.000
0.003 0.004 0.002 4.370 -0.000 0.004 8.152 -0.000
0.001 0.001 -0.000 -0.000 4.366 -0.000 -0.000 8.145
-0.000 -0.000 8.148 0.004 -0.000 15.210 0.008 -0.001
0.005 0.007 0.004 8.152 -0.000 0.008 15.218 -0.000
0.002 0.003 -0.000 -0.000 8.145 -0.001 -0.000 15.206
pseudopotential strength for first ion, spin component: 2
19.619 27.381 -0.011 -0.019 -0.001 -0.022 -0.035 -0.001
27.381 38.217 -0.016 -0.026 -0.001 -0.030 -0.048 -0.002
-0.011 -0.016 4.340 -0.005 -0.001 8.098 -0.010 -0.002
-0.019 -0.026 -0.005 4.333 -0.001 -0.010 8.084 -0.002
-0.001 -0.001 -0.001 -0.001 4.342 -0.002 -0.002 8.101
-0.022 -0.030 8.098 -0.010 -0.002 15.118 -0.018 -0.004
-0.035 -0.048 -0.010 8.084 -0.002 -0.018 15.093 -0.003
-0.001 -0.002 -0.002 -0.002 8.101 -0.004 -0.003 15.124
total augmentation occupancy for first ion, spin component: 1
10.261 -5.362 -1.514 -2.617 -0.019 0.548 0.942 -0.001
-5.362 3.126 1.028 1.752 0.001 -0.328 -0.555 0.006
-1.514 1.028 5.181 -1.100 -0.275 -1.666 0.449 0.123
-2.617 1.752 -1.100 3.373 -0.324 0.449 -0.933 0.122
-0.019 0.001 -0.275 -0.324 5.363 0.123 0.121 -1.730
0.548 -0.328 -1.666 0.449 0.123 0.565 -0.164 -0.048
0.942 -0.555 0.449 -0.933 0.121 -0.164 0.295 -0.045
-0.001 0.006 0.123 0.122 -1.730 -0.048 -0.045 0.584
total augmentation occupancy for first ion, spin component: 2
0.600 -0.402 -0.011 -0.034 -0.008 -0.013 -0.019 0.001
-0.402 0.369 0.147 0.283 0.023 -0.007 -0.015 -0.002
-0.011 0.147 0.244 0.240 0.016 -0.054 -0.007 0.001
-0.034 0.283 0.240 0.554 0.026 -0.009 -0.060 0.001
-0.008 0.023 0.016 0.026 0.115 0.001 0.000 -0.047
-0.013 -0.007 -0.054 -0.009 0.001 0.017 -0.004 -0.001
-0.019 -0.015 -0.007 -0.060 0.000 -0.004 0.010 -0.001
0.001 -0.002 0.001 0.001 -0.047 -0.001 -0.001 0.018
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1601.79502 1408.75378 246.29606 179.25821 -424.89395 -299.55515
Hartree 2105.70799 1952.83814 1107.53291 100.07385 -337.21397 -240.37359
E(xc) -214.37992 -214.26360 -215.09337 0.34241 -0.04348 0.07409
Local -4262.34677 -3917.73987 -1939.02424 -269.91935 757.03081 535.98815
n-local -86.54250 -90.47342 -95.50675 0.98662 -1.85521 -3.80005
augment 13.43601 14.27239 15.94878 -0.28430 0.42584 1.08064
Kinetic 838.41796 842.64845 875.54326 -10.47366 6.50712 6.45188
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9680625 -3.0199748 -3.3592074 -0.0162115 -0.0428441 -0.1340160
in kB -0.3962802 -0.4032113 -0.4485038 -0.0021645 -0.0057203 -0.0178931
external PRESSURE = -0.4159984 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.281E+02 -.492E+02 -.132E+03 0.279E+02 0.500E+02 0.132E+03 0.182E+00 -.788E+00 -.474E+00 -.150E-02 -.687E-03 0.235E-03
0.494E+02 0.115E+03 0.108E+02 -.493E+02 -.118E+03 -.935E+01 -.571E-01 0.280E+01 -.140E+01 0.303E-05 -.636E-04 0.202E-03
-.299E+02 -.789E+02 -.288E+02 0.305E+02 0.803E+02 0.290E+02 -.640E+00 -.151E+01 -.268E+00 0.148E-03 0.443E-03 0.296E-03
0.157E+03 0.110E+03 -.767E+02 -.163E+03 -.113E+03 0.787E+02 0.613E+01 0.224E+01 -.199E+01 0.119E-03 0.392E-03 -.639E-03
-.169E+03 -.111E+03 0.612E+02 0.173E+03 0.116E+03 -.635E+02 -.420E+01 -.489E+01 0.237E+01 -.792E-03 0.513E-03 -.407E-03
0.144E+03 -.151E+03 -.174E+02 -.148E+03 0.156E+03 0.189E+02 0.486E+01 -.458E+01 -.157E+01 -.312E-03 -.613E-03 -.608E-05
0.341E+02 0.250E+02 0.393E+02 -.374E+02 -.271E+02 -.436E+02 0.335E+01 0.212E+01 0.426E+01 -.135E-04 -.857E-05 0.133E-04
0.553E+01 -.520E+02 0.266E+02 -.616E+01 0.566E+02 -.295E+02 0.638E+00 -.457E+01 0.290E+01 0.115E-04 0.187E-04 0.606E-04
-.305E+02 -.935E+01 -.464E+02 0.337E+02 0.970E+01 0.510E+02 -.321E+01 -.341E+00 -.458E+01 -.436E-04 0.431E-04 -.374E-04
0.147E+02 0.756E+02 -.287E+02 -.145E+02 -.810E+02 0.305E+02 -.230E+00 0.542E+01 -.172E+01 -.293E-04 0.794E-04 -.688E-04
0.402E+02 -.166E+02 -.645E+02 -.419E+02 0.197E+02 0.688E+02 0.173E+01 -.307E+01 -.429E+01 -.316E-04 -.438E-04 -.169E-03
0.650E+02 0.174E+02 0.378E+02 -.688E+02 -.170E+02 -.419E+02 0.375E+01 -.377E+00 0.413E+01 0.400E-04 0.459E-04 -.331E-04
-.806E+02 0.118E+02 0.159E+02 0.858E+02 -.139E+02 -.167E+02 -.525E+01 0.208E+01 0.765E+00 -.469E-04 0.380E-05 -.980E-04
-.785E+01 -.385E+02 0.673E+02 0.601E+01 0.406E+02 -.721E+02 0.183E+01 -.220E+01 0.484E+01 -.147E-03 -.460E-04 -.416E-04
-.316E+02 -.615E+02 -.378E+02 0.319E+02 0.656E+02 0.416E+02 -.291E+00 -.407E+01 -.380E+01 -.194E-03 0.371E-04 0.149E-05
0.779E+02 0.444E+01 0.512E+01 -.830E+02 -.675E+01 -.549E+01 0.508E+01 0.231E+01 0.369E+00 0.105E-03 -.149E-03 -.471E-04
0.114E+02 -.459E+02 -.628E+02 -.107E+02 0.478E+02 0.680E+02 -.745E+00 -.188E+01 -.519E+01 -.346E-04 -.216E-03 -.122E-03
0.155E+02 -.692E+02 0.397E+02 -.153E+02 0.736E+02 -.432E+02 -.211E+00 -.440E+01 0.352E+01 -.672E-04 -.246E-03 0.328E-04
-.788E+02 0.193E+03 -.300E+02 0.104E+03 -.214E+03 0.215E+02 -.256E+02 0.214E+02 0.849E+01 -.196E-02 -.629E-03 -.870E-03
-.161E+03 0.143E+03 0.224E+02 0.168E+03 -.177E+03 -.260E+02 -.714E+01 0.345E+02 0.352E+01 -.863E-03 -.480E-03 0.932E-03
0.329E+02 -.591E+02 0.159E+03 -.232E+02 0.517E+02 -.189E+03 -.968E+01 0.745E+01 0.300E+02 -.187E-04 0.476E-03 0.364E-03
-----------------------------------------------------------------------------------------------
0.298E+02 -.476E+02 -.399E+02 0.000E+00 -.995E-13 0.568E-13 -.298E+02 0.476E+02 0.399E+02 -.563E-02 -.113E-02 -.400E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.42206 9.65159 10.80928 0.002366 0.033825 0.023729
23.59437 9.89587 9.29553 0.075878 -0.002362 0.043881
24.16113 11.01683 9.66581 -0.015554 -0.043023 -0.038142
4.58292 7.73704 11.46589 -0.019968 0.004784 0.010833
8.71727 10.50561 9.65793 -0.015851 0.000127 -0.003354
4.46297 11.51108 10.20271 0.002126 0.028780 -0.003767
22.96765 9.51586 8.49359 -0.037974 0.011574 -0.006991
24.03703 11.94424 9.08530 0.010964 0.029347 0.009604
24.79004 11.09123 10.56065 -0.034234 0.002704 -0.004605
4.62758 6.69100 11.79921 -0.000573 -0.010608 -0.001964
4.24683 8.35800 12.31414 0.007317 0.005992 0.003973
3.84537 7.81835 10.65023 0.008576 0.009743 -0.003413
9.72867 10.10476 9.51092 0.027230 -0.015222 -0.016287
8.35665 10.93649 8.71036 -0.014837 -0.013311 -0.006453
8.76349 11.30538 10.41513 0.012377 0.024120 0.021000
3.46427 11.04926 10.13289 0.017280 0.006792 0.000175
4.61724 11.87509 11.23340 -0.011631 -0.015247 -0.026596
4.50552 12.37034 9.51548 -0.017431 -0.029443 0.024581
5.88409 8.10528 11.01342 0.007768 -0.036546 -0.014756
7.87985 9.42575 10.07710 0.018873 -0.022236 0.004763
5.47043 10.57703 9.81201 -0.022701 0.030210 -0.016213
-----------------------------------------------------------------------------------
total drift: 0.003997 0.007455 -0.025341
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.3289726841 eV
energy without entropy= -112.3347705894 energy(sigma->0) = -112.33090532
d Force = 0.5413819E-03[ 0.383E-03, 0.700E-03] d Energy = 0.5506167E-03-0.923E-05
d Force =-0.1993784E+00[-0.191E+00,-0.208E+00] d Ewald =-0.1993774E+00-0.101E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000551 1 .order -0.000541 -0.000700 -0.000383
(g-gl).g = 0.198E-02 g.g = 0.231E-02 gl.gl = 0.396E-02
g(Force) = 0.231E-02 g(Stress)= 0.000E+00 ortho = 0.116E-03
gamma = 0.49981
trial = 0.29583
opt step = 0.65413 (harmonic = 0.65413) maximal distance =0.01030754
next E = -112.329196 (d E = -0.00077)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 171( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.7599576E-03 (-0.5486118E-01)
number of electron 53.9999980 magnetization 1.9999992
augmentation part 2.4480064 magnetization 0.0647933
free energy = -0.112328204141E+03 energy without entropy= -0.112334002046E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 171( 2) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.9000172E-03 (-0.1215515E-02)
number of electron 53.9999980 magnetization 1.9999992
augmentation part 2.4483263 magnetization 0.0648087
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8835
0.8835
free energy = -0.112329104158E+03 energy without entropy= -0.112334902063E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 171( 3) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.2523562E-04 (-0.3228623E-04)
number of electron 53.9999980 magnetization 1.9999993
augmentation part 2.4482900 magnetization 0.0648163
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2685
0.8681 1.6690
free energy = -0.112329129393E+03 energy without entropy= -0.112334927299E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 171( 4) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) : 0.1245965E-04 (-0.1602382E-04)
number of electron 53.9999980 magnetization 1.9999993
augmentation part 2.4481324 magnetization 0.0648135
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3022
2.3177 0.9150 0.6738
free energy = -0.112329116934E+03 energy without entropy= -0.112334914839E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 171( 5) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.5182936E-04 (-0.3646506E-05)
number of electron 53.9999980 magnetization 1.9999993
augmentation part 2.4481889 magnetization 0.0648059
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1757
2.3867 0.8378 0.8378 0.6406
free energy = -0.112329168763E+03 energy without entropy= -0.112334966669E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 171( 6) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.1383804E-04 (-0.1050246E-05)
number of electron 53.9999980 magnetization 1.9999993
augmentation part 2.4482383 magnetization 0.0648032
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2027
2.4373 1.1318 1.1318 0.6907 0.6217
free energy = -0.112329182601E+03 energy without entropy= -0.112334980507E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 171( 7) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.1527749E-04 (-0.2956091E-06)
number of electron 53.9999980 magnetization 1.9999993
augmentation part 2.4482440 magnetization 0.0648030
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1712
2.4256 1.2194 1.2194 0.7747 0.7747 0.6133
free energy = -0.112329197879E+03 energy without entropy= -0.112334995784E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 171( 8) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1267920E-04 (-0.6634342E-07)
number of electron 53.9999980 magnetization 1.9999993
augmentation part 2.4482488 magnetization 0.0648027
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2509
2.4679 1.8211 1.0869 1.0869 0.9966 0.6824 0.6144
free energy = -0.112329210558E+03 energy without entropy= -0.112335008463E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 171( 9) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1168335E-04 (-0.5023427E-07)
number of electron 53.9999980 magnetization 1.9999993
augmentation part 2.4482474 magnetization 0.0648033
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2206
2.5619 1.8435 1.1259 1.1259 1.0189 0.7996 0.6179 0.6711
free energy = -0.112329222241E+03 energy without entropy= -0.112335020147E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 171( 10) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.5145404E-05 (-0.1660208E-07)
number of electron 53.9999980 magnetization 1.9999993
augmentation part 2.4482474 magnetization 0.0648033
free energy = -0.112329227387E+03 energy without entropy= -0.112335025292E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.0315 2 -59.0293 3 -58.9136 4 -59.7113 5 -59.5892
6 -59.7693 7 -42.8331 8 -42.3630 9 -42.3427 10 -41.9505
11 -42.0205 12 -41.9407 13 -41.8659 14 -41.8062 15 -41.9197
16 -42.0056 17 -42.0604 18 -42.0038 19 -80.5311 20 -80.4725
21 -80.6019
E-fermi : -4.3696 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 -25.6485 1.00000
2 -25.0672 1.00000
3 -24.9874 1.00000
4 -18.9692 1.00000
5 -17.3308 1.00000
6 -16.8358 1.00000
7 -16.5707 1.00000
8 -14.1509 1.00000
9 -13.2404 1.00000
10 -12.0238 1.00000
11 -11.7423 1.00000
12 -11.2760 1.00000
13 -11.1451 1.00000
14 -10.9289 1.00000
15 -10.8510 1.00000
16 -10.7252 1.00000
17 -10.6032 1.00000
18 -10.4853 1.00000
19 -10.3775 1.00000
20 -8.3930 1.00000
21 -7.7058 1.00000
22 -7.4257 1.00000
23 -7.2959 1.00000
24 -7.0351 1.00000
25 -6.8875 1.00000
26 -6.4976 1.00000
27 -5.4491 1.00000
28 -4.5380 1.00000
29 -1.1192 -0.00000
30 -0.5963 -0.00000
31 -0.3313 -0.00000
32 -0.3174 -0.00000
33 -0.0811 -0.00000
34 0.0215 -0.00000
35 0.0781 -0.00000
36 0.1608 -0.00000
37 0.2038 -0.00000
38 0.2297 -0.00000
39 0.2876 -0.00000
40 0.3219 -0.00000
41 0.3446 -0.00000
42 0.3908 -0.00000
43 0.4168 -0.00000
44 0.4882 -0.00000
45 0.5088 -0.00000
46 0.5226 -0.00000
47 0.5684 -0.00000
48 0.5840 -0.00000
49 0.5999 -0.00000
50 0.6307 -0.00000
51 0.6572 -0.00000
52 0.6845 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5344 1.00000
2 -24.9512 1.00000
3 -24.8812 1.00000
4 -18.5712 1.00000
5 -17.2941 1.00000
6 -16.8056 1.00000
7 -16.5434 1.00000
8 -13.6720 1.00000
9 -13.1200 1.00000
10 -11.9531 1.00000
11 -11.6715 1.00000
12 -11.0474 1.00000
13 -10.9596 1.00000
14 -10.8972 1.00000
15 -10.8114 1.00000
16 -10.7057 1.00000
17 -10.5781 1.00000
18 -10.3522 1.00000
19 -10.1708 1.00000
20 -8.0982 1.00000
21 -7.6235 1.00000
22 -7.2878 1.00000
23 -7.1957 1.00000
24 -6.8331 1.00000
25 -6.7871 1.00000
26 -6.4342 1.00000
27 -2.9305 -0.00000
28 -2.8473 -0.00000
29 -0.8348 -0.00000
30 -0.5071 -0.00000
31 -0.2221 -0.00000
32 -0.1934 -0.00000
33 -0.0386 -0.00000
34 0.1170 -0.00000
35 0.1783 -0.00000
36 0.1999 -0.00000
37 0.2792 -0.00000
38 0.2903 -0.00000
39 0.3522 -0.00000
40 0.3869 -0.00000
41 0.4412 -0.00000
42 0.4473 -0.00000
43 0.4764 -0.00000
44 0.5220 -0.00000
45 0.5444 -0.00000
46 0.5643 -0.00000
47 0.6152 -0.00000
48 0.6300 -0.00000
49 0.6541 -0.00000
50 0.6847 -0.00000
51 0.6958 -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
19.689 27.477 0.000 0.003 0.001 -0.000 0.005 0.002
27.477 38.351 0.000 0.004 0.001 -0.000 0.007 0.003
0.000 0.000 4.367 0.002 -0.000 8.148 0.004 -0.000
0.003 0.004 0.002 4.370 -0.000 0.004 8.152 -0.000
0.001 0.001 -0.000 -0.000 4.366 -0.000 -0.000 8.145
-0.000 -0.000 8.148 0.004 -0.000 15.210 0.008 -0.001
0.005 0.007 0.004 8.152 -0.000 0.008 15.218 -0.000
0.002 0.003 -0.000 -0.000 8.145 -0.001 -0.000 15.206
pseudopotential strength for first ion, spin component: 2
19.619 27.381 -0.011 -0.019 -0.001 -0.022 -0.035 -0.001
27.381 38.218 -0.016 -0.026 -0.001 -0.030 -0.048 -0.002
-0.011 -0.016 4.340 -0.005 -0.001 8.098 -0.010 -0.002
-0.019 -0.026 -0.005 4.333 -0.001 -0.010 8.084 -0.002
-0.001 -0.001 -0.001 -0.001 4.342 -0.002 -0.002 8.101
-0.022 -0.030 8.098 -0.010 -0.002 15.118 -0.018 -0.004
-0.035 -0.048 -0.010 8.084 -0.002 -0.018 15.092 -0.003
-0.001 -0.002 -0.002 -0.002 8.101 -0.004 -0.003 15.124
total augmentation occupancy for first ion, spin component: 1
10.242 -5.351 -1.518 -2.607 -0.022 0.549 0.938 0.000
-5.351 3.120 1.030 1.747 0.003 -0.328 -0.552 0.005
-1.518 1.030 5.183 -1.096 -0.263 -1.667 0.448 0.118
-2.607 1.747 -1.096 3.362 -0.324 0.447 -0.929 0.122
-0.022 0.003 -0.263 -0.324 5.348 0.118 0.121 -1.725
0.549 -0.328 -1.667 0.447 0.118 0.566 -0.164 -0.046
0.938 -0.552 0.448 -0.929 0.121 -0.164 0.294 -0.045
0.000 0.005 0.118 0.122 -1.725 -0.046 -0.045 0.582
total augmentation occupancy for first ion, spin component: 2
0.600 -0.402 -0.011 -0.035 -0.008 -0.012 -0.019 0.001
-0.402 0.369 0.147 0.283 0.023 -0.007 -0.015 -0.002
-0.011 0.147 0.243 0.239 0.016 -0.054 -0.007 0.001
-0.035 0.283 0.239 0.554 0.025 -0.008 -0.060 0.001
-0.008 0.023 0.016 0.025 0.115 0.001 0.000 -0.047
-0.012 -0.007 -0.054 -0.008 0.001 0.017 -0.004 -0.001
-0.019 -0.015 -0.007 -0.060 0.000 -0.004 0.010 -0.001
0.001 -0.002 0.001 0.001 -0.047 -0.001 -0.001 0.018
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1602.05334 1408.90250 246.10730 179.28028 -425.48898 -299.97111
Hartree 2106.11834 1952.95924 1107.21018 100.23976 -337.36888 -240.58285
E(xc) -214.37531 -214.26005 -215.08898 0.34001 -0.04578 0.07301
Local -4263.05429 -3918.05140 -1938.43899 -270.19788 757.65363 536.57385
n-local -86.55198 -90.47067 -95.51014 0.99916 -1.85634 -3.80834
augment 13.43648 14.27366 15.94514 -0.28233 0.43113 1.08373
Kinetic 838.41495 842.63361 875.48934 -10.42824 6.60373 6.48960
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0143244 -3.0689760 -3.3420016 -0.0492498 -0.0714915 -0.1421055
in kB -0.4024569 -0.4097536 -0.4462066 -0.0065756 -0.0095452 -0.0189732
external PRESSURE = -0.4194724 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.281E+02 -.489E+02 -.132E+03 0.280E+02 0.497E+02 0.133E+03 0.200E+00 -.762E+00 -.514E+00 -.630E-03 -.283E-03 -.480E-04
0.492E+02 0.115E+03 0.106E+02 -.490E+02 -.117E+03 -.917E+01 -.523E-01 0.283E+01 -.139E+01 -.412E-04 0.180E-03 0.795E-04
-.297E+02 -.786E+02 -.285E+02 0.303E+02 0.800E+02 0.287E+02 -.658E+00 -.156E+01 -.278E+00 -.149E-03 0.586E-04 -.150E-04
0.157E+03 0.110E+03 -.767E+02 -.163E+03 -.112E+03 0.787E+02 0.615E+01 0.223E+01 -.200E+01 -.339E-03 -.219E-03 -.679E-05
-.169E+03 -.111E+03 0.616E+02 0.173E+03 0.116E+03 -.640E+02 -.416E+01 -.491E+01 0.239E+01 -.589E-03 -.302E-03 0.271E-04
0.144E+03 -.151E+03 -.173E+02 -.149E+03 0.156E+03 0.189E+02 0.487E+01 -.457E+01 -.156E+01 -.301E-03 -.534E-03 -.954E-04
0.341E+02 0.249E+02 0.393E+02 -.374E+02 -.270E+02 -.436E+02 0.335E+01 0.211E+01 0.425E+01 0.743E-05 0.434E-04 0.382E-04
0.557E+01 -.520E+02 0.266E+02 -.621E+01 0.566E+02 -.295E+02 0.643E+00 -.458E+01 0.291E+01 -.221E-04 0.125E-04 0.146E-04
-.305E+02 -.933E+01 -.465E+02 0.337E+02 0.968E+01 0.511E+02 -.322E+01 -.337E+00 -.460E+01 -.334E-04 0.205E-04 -.656E-05
0.148E+02 0.756E+02 -.286E+02 -.146E+02 -.810E+02 0.303E+02 -.226E+00 0.541E+01 -.171E+01 -.455E-04 0.613E-04 -.313E-04
0.401E+02 -.166E+02 -.646E+02 -.418E+02 0.196E+02 0.689E+02 0.172E+01 -.306E+01 -.430E+01 -.201E-04 -.793E-04 -.637E-04
0.651E+02 0.172E+02 0.377E+02 -.688E+02 -.168E+02 -.419E+02 0.375E+01 -.391E+00 0.413E+01 -.280E-06 -.154E-04 0.591E-06
-.805E+02 0.116E+02 0.161E+02 0.858E+02 -.137E+02 -.169E+02 -.525E+01 0.206E+01 0.783E+00 -.114E-03 -.106E-04 -.259E-04
-.758E+01 -.384E+02 0.673E+02 0.571E+01 0.406E+02 -.722E+02 0.186E+01 -.219E+01 0.483E+01 -.135E-03 -.831E-04 -.171E-04
-.316E+02 -.615E+02 -.377E+02 0.320E+02 0.656E+02 0.416E+02 -.296E+00 -.407E+01 -.380E+01 -.115E-03 -.423E-04 0.207E-04
0.779E+02 0.461E+01 0.517E+01 -.830E+02 -.694E+01 -.554E+01 0.507E+01 0.233E+01 0.371E+00 -.113E-04 -.147E-03 -.368E-04
0.116E+02 -.460E+02 -.628E+02 -.109E+02 0.478E+02 0.680E+02 -.735E+00 -.189E+01 -.520E+01 -.485E-04 -.105E-03 0.855E-05
0.157E+02 -.692E+02 0.397E+02 -.155E+02 0.736E+02 -.432E+02 -.197E+00 -.441E+01 0.353E+01 -.720E-04 -.112E-03 -.192E-04
-.783E+02 0.193E+03 -.295E+02 0.104E+03 -.214E+03 0.209E+02 -.255E+02 0.214E+02 0.857E+01 -.746E-03 -.533E-03 0.141E-03
-.161E+03 0.144E+03 0.214E+02 0.169E+03 -.178E+03 -.248E+02 -.729E+01 0.345E+02 0.338E+01 -.159E-02 -.149E-03 -.288E-03
0.319E+02 -.596E+02 0.159E+03 -.219E+02 0.523E+02 -.189E+03 -.990E+01 0.732E+01 0.300E+02 -.115E-02 -.117E-02 -.243E-03
-----------------------------------------------------------------------------------------------
0.299E+02 -.475E+02 -.398E+02 -.213E-13 -.284E-13 -.114E-12 -.299E+02 0.475E+02 0.398E+02 -.614E-02 -.341E-02 -.566E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.42394 9.65018 10.81121 0.007924 0.052699 -0.001414
23.59503 9.89445 9.29639 0.108098 0.086887 0.058682
24.16164 11.01774 9.66627 -0.075220 -0.157379 -0.075548
4.58073 7.73827 11.46531 -0.010216 -0.004293 0.013673
8.71590 10.50628 9.65748 -0.000416 -0.010526 -0.005023
4.46575 11.50989 10.20250 -0.017831 0.020883 0.005415
22.96747 9.51574 8.49392 -0.029762 0.012814 0.001326
24.03695 11.94424 9.08616 0.006897 0.047186 -0.004975
24.78924 11.09125 10.56059 -0.010392 0.008701 0.024604
4.62468 6.69128 11.79704 -0.003871 0.000848 -0.007362
4.24695 8.35816 12.31523 0.005680 0.006778 0.002372
3.84301 7.82233 10.65023 0.004982 0.008134 -0.002072
9.72826 10.10787 9.50659 0.012342 -0.007407 -0.016504
8.34934 10.93527 8.71140 -0.009652 -0.009104 -0.006869
8.76297 11.30602 10.41455 0.013150 0.027658 0.019876
3.46857 11.04491 10.13233 0.013501 0.006130 -0.000080
4.61790 11.87424 11.23290 -0.009606 -0.008485 -0.012631
4.50540 12.36870 9.51575 -0.015886 -0.009660 0.009895
5.88208 8.10528 11.01201 0.007957 -0.045339 -0.013232
7.88354 9.42398 10.08051 -0.010938 -0.024204 0.019984
5.47607 10.58000 9.81261 0.013259 -0.002320 -0.010115
-----------------------------------------------------------------------------------
total drift: -0.002346 0.006176 -0.025074
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.3292273867 eV
energy without entropy= -112.3350252920 energy(sigma->0) = -112.33116002
d Force = 0.2429427E-03[ 0.218E-04, 0.464E-03] d Energy = 0.2547026E-03-0.118E-04
d Force =-0.2182684E+00[-0.206E+00,-0.231E+00] d Ewald =-0.2182663E+00-0.217E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 172( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.8209032E-05 (-0.2302966E-01)
number of electron 53.9999994 magnetization 1.9999993
augmentation part 2.4478433 magnetization 0.0648289
free energy = -0.112329214032E+03 energy without entropy= -0.112335011938E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 172( 2) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.3939594E-03 (-0.5150958E-03)
number of electron 53.9999994 magnetization 1.9999993
augmentation part 2.4480650 magnetization 0.0648336
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8762
0.8762
free energy = -0.112329607992E+03 energy without entropy= -0.112335405897E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 172( 3) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.1473025E-04 (-0.1348360E-04)
number of electron 53.9999994 magnetization 1.9999993
augmentation part 2.4480751 magnetization 0.0648248
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2695
0.8589 1.6802
free energy = -0.112329622722E+03 energy without entropy= -0.112335420627E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 172( 4) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) : 0.2228252E-05 (-0.7807073E-05)
number of electron 53.9999994 magnetization 1.9999993
augmentation part 2.4480751 magnetization 0.0648248
free energy = -0.112329620494E+03 energy without entropy= -0.112335418399E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.0338 2 -59.0287 3 -58.9110 4 -59.7129 5 -59.5900
6 -59.7656 7 -42.8203 8 -42.3619 9 -42.3404 10 -41.9503
11 -42.0227 12 -41.9428 13 -41.8629 14 -41.8058 15 -41.9175
16 -42.0053 17 -42.0628 18 -42.0083 19 -80.5344 20 -80.4688
21 -80.5989
E-fermi : -4.3716 XC(G=0): -0.2773 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.6467 1.00000
2 -25.0670 1.00000
3 -24.9851 1.00000
4 -18.9740 1.00000
5 -17.3291 1.00000
6 -16.8360 1.00000
7 -16.5691 1.00000
8 -14.1435 1.00000
9 -13.2395 1.00000
10 -12.0230 1.00000
11 -11.7406 1.00000
12 -11.2779 1.00000
13 -11.1452 1.00000
14 -10.9298 1.00000
15 -10.8506 1.00000
16 -10.7262 1.00000
17 -10.6022 1.00000
18 -10.4802 1.00000
19 -10.3755 1.00000
20 -8.3933 1.00000
21 -7.7049 1.00000
22 -7.4250 1.00000
23 -7.2980 1.00000
24 -7.0389 1.00000
25 -6.8840 1.00000
26 -6.4982 1.00000
27 -5.4498 1.00000
28 -4.5400 1.00000
29 -1.1122 -0.00000
30 -0.5947 -0.00000
31 -0.3311 -0.00000
32 -0.3150 -0.00000
33 -0.0773 -0.00000
34 0.0238 -0.00000
35 0.0806 -0.00000
36 0.1615 -0.00000
37 0.2040 -0.00000
38 0.2320 -0.00000
39 0.2899 -0.00000
40 0.3253 -0.00000
41 0.3443 -0.00000
42 0.3959 -0.00000
43 0.4210 -0.00000
44 0.4839 -0.00000
45 0.5068 -0.00000
46 0.5198 -0.00000
47 0.5721 -0.00000
48 0.5842 -0.00000
49 0.6019 -0.00000
50 0.6277 -0.00000
51 0.6575 -0.00000
52 0.6776 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5325 1.00000
2 -24.9508 1.00000
3 -24.8788 1.00000
4 -18.5763 1.00000
5 -17.2924 1.00000
6 -16.8057 1.00000
7 -16.5418 1.00000
8 -13.6651 1.00000
9 -13.1189 1.00000
10 -11.9521 1.00000
11 -11.6698 1.00000
12 -11.0479 1.00000
13 -10.9612 1.00000
14 -10.8979 1.00000
15 -10.8108 1.00000
16 -10.7068 1.00000
17 -10.5772 1.00000
18 -10.3501 1.00000
19 -10.1641 1.00000
20 -8.0985 1.00000
21 -7.6221 1.00000
22 -7.2867 1.00000
23 -7.1977 1.00000
24 -6.8370 1.00000
25 -6.7837 1.00000
26 -6.4347 1.00000
27 -2.9330 -0.00000
28 -2.8500 -0.00000
29 -0.8279 -0.00000
30 -0.5084 -0.00000
31 -0.2212 -0.00000
32 -0.1956 -0.00000
33 -0.0371 -0.00000
34 0.1165 -0.00000
35 0.1892 -0.00000
36 0.1985 -0.00000
37 0.2808 -0.00000
38 0.2864 -0.00000
39 0.3460 -0.00000
40 0.3832 -0.00000
41 0.4329 -0.00000
42 0.4413 -0.00000
43 0.4765 -0.00000
44 0.5246 -0.00000
45 0.5472 -0.00000
46 0.5605 -0.00000
47 0.6117 -0.00000
48 0.6308 -0.00000
49 0.6510 -0.00000
50 0.6845 -0.00000
51 0.6963 -0.00000
52 0.7218 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.689 27.478 0.000 0.003 0.001 -0.000 0.005 0.002
27.478 38.352 0.000 0.004 0.001 -0.000 0.007 0.003
0.000 0.000 4.367 0.002 -0.000 8.148 0.004 -0.000
0.003 0.004 0.002 4.369 -0.000 0.004 8.152 -0.000
0.001 0.001 -0.000 -0.000 4.366 -0.000 -0.000 8.145
-0.000 -0.000 8.148 0.004 -0.000 15.210 0.008 -0.001
0.005 0.007 0.004 8.152 -0.000 0.008 15.218 -0.000
0.002 0.003 -0.000 -0.000 8.145 -0.001 -0.000 15.206
pseudopotential strength for first ion, spin component: 2
19.620 27.381 -0.011 -0.018 -0.001 -0.021 -0.035 -0.001
27.381 38.218 -0.016 -0.026 -0.001 -0.030 -0.048 -0.002
-0.011 -0.016 4.340 -0.005 -0.001 8.098 -0.010 -0.002
-0.018 -0.026 -0.005 4.333 -0.001 -0.010 8.084 -0.002
-0.001 -0.001 -0.001 -0.001 4.342 -0.002 -0.002 8.101
-0.021 -0.030 8.098 -0.010 -0.002 15.118 -0.018 -0.004
-0.035 -0.048 -0.010 8.084 -0.002 -0.018 15.092 -0.003
-0.001 -0.002 -0.002 -0.002 8.101 -0.004 -0.003 15.123
total augmentation occupancy for first ion, spin component: 1
10.227 -5.342 -1.514 -2.604 -0.021 0.548 0.937 -0.000
-5.342 3.115 1.028 1.745 0.003 -0.328 -0.552 0.006
-1.514 1.028 5.179 -1.093 -0.259 -1.666 0.446 0.117
-2.604 1.745 -1.093 3.356 -0.323 0.446 -0.927 0.121
-0.021 0.003 -0.259 -0.323 5.340 0.116 0.121 -1.722
0.548 -0.328 -1.666 0.446 0.116 0.565 -0.163 -0.046
0.937 -0.552 0.446 -0.927 0.121 -0.163 0.293 -0.044
-0.000 0.006 0.117 0.121 -1.722 -0.046 -0.044 0.581
total augmentation occupancy for first ion, spin component: 2
0.600 -0.402 -0.011 -0.035 -0.008 -0.012 -0.019 0.001
-0.402 0.369 0.147 0.283 0.023 -0.007 -0.015 -0.002
-0.011 0.147 0.242 0.239 0.015 -0.054 -0.007 0.001
-0.035 0.283 0.239 0.554 0.025 -0.008 -0.060 0.001
-0.008 0.023 0.015 0.025 0.115 0.001 0.000 -0.047
-0.012 -0.007 -0.054 -0.008 0.001 0.017 -0.004 -0.001
-0.019 -0.015 -0.007 -0.060 0.000 -0.004 0.010 -0.001
0.001 -0.002 0.001 0.001 -0.047 -0.001 -0.001 0.018
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1602.15405 1409.15865 245.89773 179.28239 -425.67347 -300.22606
Hartree 2106.35364 1953.06019 1107.01888 100.29327 -337.44742 -240.70830
E(xc) -214.37397 -214.25764 -215.08769 0.33922 -0.04695 0.07252
Local -4263.43481 -3918.36332 -1938.03819 -270.26236 757.88355 536.92771
n-local -86.54283 -90.47227 -95.49316 0.99815 -1.85743 -3.80829
augment 13.43272 14.27025 15.93896 -0.28074 0.43366 1.08570
Kinetic 838.43014 842.62574 875.45420 -10.38848 6.65702 6.50479
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0369016 -3.0342605 -3.3651291 -0.0185595 -0.0510345 -0.1519340
in kB -0.4054712 -0.4051186 -0.4492945 -0.0024780 -0.0068139 -0.0202854
external PRESSURE = -0.4199614 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.281E+02 -.486E+02 -.132E+03 0.279E+02 0.494E+02 0.133E+03 0.198E+00 -.773E+00 -.522E+00 0.717E-03 0.569E-02 -.423E-02
0.492E+02 0.115E+03 0.107E+02 -.491E+02 -.118E+03 -.925E+01 -.755E-01 0.282E+01 -.141E+01 0.128E-02 0.165E-02 0.198E-02
-.297E+02 -.789E+02 -.284E+02 0.303E+02 0.803E+02 0.286E+02 -.635E+00 -.153E+01 -.258E+00 -.749E-03 -.176E-02 0.541E-03
0.157E+03 0.110E+03 -.767E+02 -.163E+03 -.112E+03 0.787E+02 0.616E+01 0.223E+01 -.200E+01 -.840E-02 -.460E-03 0.131E-02
-.169E+03 -.111E+03 0.618E+02 0.173E+03 0.116E+03 -.642E+02 -.413E+01 -.492E+01 0.241E+01 -.477E-02 -.564E-02 0.200E-02
0.144E+03 -.151E+03 -.173E+02 -.149E+03 0.156E+03 0.189E+02 0.487E+01 -.456E+01 -.155E+01 0.288E-02 -.214E-02 -.157E-02
0.341E+02 0.249E+02 0.393E+02 -.374E+02 -.269E+02 -.435E+02 0.334E+01 0.209E+01 0.424E+01 0.302E-03 0.285E-03 0.419E-03
0.556E+01 -.520E+02 0.266E+02 -.620E+01 0.566E+02 -.295E+02 0.640E+00 -.458E+01 0.290E+01 -.263E-04 -.488E-03 0.278E-03
-.305E+02 -.937E+01 -.465E+02 0.337E+02 0.972E+01 0.511E+02 -.322E+01 -.340E+00 -.460E+01 -.410E-03 -.277E-03 -.399E-03
0.148E+02 0.756E+02 -.286E+02 -.146E+02 -.810E+02 0.303E+02 -.225E+00 0.541E+01 -.171E+01 -.613E-03 -.231E-03 0.448E-03
0.400E+02 -.165E+02 -.647E+02 -.417E+02 0.196E+02 0.690E+02 0.171E+01 -.306E+01 -.431E+01 -.930E-03 0.921E-04 -.543E-05
0.651E+02 0.171E+02 0.377E+02 -.688E+02 -.167E+02 -.419E+02 0.375E+01 -.401E+00 0.413E+01 -.543E-03 -.102E-03 -.620E-04
-.805E+02 0.115E+02 0.163E+02 0.857E+02 -.135E+02 -.171E+02 -.524E+01 0.205E+01 0.795E+00 -.227E-03 -.972E-03 0.373E-03
-.741E+01 -.384E+02 0.674E+02 0.552E+01 0.405E+02 -.722E+02 0.188E+01 -.218E+01 0.483E+01 -.307E-04 -.181E-03 -.424E-03
-.317E+02 -.616E+02 -.377E+02 0.320E+02 0.656E+02 0.415E+02 -.298E+00 -.407E+01 -.380E+01 -.664E-03 -.131E-03 0.573E-03
0.779E+02 0.473E+01 0.520E+01 -.829E+02 -.707E+01 -.558E+01 0.507E+01 0.234E+01 0.373E+00 0.563E-03 0.632E-03 -.105E-03
0.117E+02 -.460E+02 -.629E+02 -.109E+02 0.479E+02 0.681E+02 -.730E+00 -.189E+01 -.520E+01 0.919E-04 -.505E-03 -.911E-03
0.158E+02 -.692E+02 0.397E+02 -.157E+02 0.737E+02 -.433E+02 -.188E+00 -.442E+01 0.353E+01 0.194E-03 -.105E-02 0.391E-03
-.780E+02 0.193E+03 -.291E+02 0.104E+03 -.214E+03 0.204E+02 -.255E+02 0.214E+02 0.865E+01 -.292E-02 0.286E-02 -.318E-02
-.162E+03 0.144E+03 0.208E+02 0.169E+03 -.179E+03 -.240E+02 -.740E+01 0.346E+02 0.328E+01 0.295E-04 0.518E-03 -.226E-02
0.313E+02 -.600E+02 0.159E+03 -.212E+02 0.528E+02 -.189E+03 -.100E+02 0.723E+01 0.300E+02 -.530E-02 0.399E-02 -.825E-03
-----------------------------------------------------------------------------------------------
0.301E+02 -.474E+02 -.398E+02 -.568E-13 -.853E-13 -.284E-13 -.300E+02 0.474E+02 0.398E+02 -.195E-01 0.177E-02 -.566E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.42520 9.64966 10.81243 0.005430 0.042413 -0.009639
23.59621 9.89417 9.29735 0.047397 0.019370 0.000057
24.16143 11.01721 9.66602 -0.039627 -0.090869 -0.047569
4.57927 7.73902 11.46504 0.002741 -0.010444 0.011958
8.71502 10.50662 9.65715 0.013297 -0.012882 -0.000634
4.46738 11.50929 10.20241 -0.020400 0.009888 0.008032
22.96715 9.51575 8.49413 -0.002926 0.023855 0.033465
24.03696 11.94457 9.08667 0.004820 0.037363 -0.004686
24.78866 11.09133 10.56073 -0.008976 0.009357 0.022510
4.62281 6.69146 11.79561 -0.006455 0.006235 -0.009367
4.24706 8.35831 12.31593 0.004927 0.007818 0.002496
3.84155 7.82490 10.65022 0.002688 0.006916 -0.000485
9.72809 10.10978 9.50373 -0.000350 -0.001519 -0.015761
8.34464 10.93443 8.71201 -0.005474 -0.007244 -0.005094
8.76272 11.30662 10.41432 0.013450 0.022576 0.012220
3.47139 11.04219 10.13198 0.006985 0.004208 -0.000528
4.61825 11.87364 11.23250 -0.007672 -0.001902 0.000910
4.50521 12.36759 9.51600 -0.014584 0.007834 -0.002865
5.88087 8.10497 11.01103 0.015896 -0.036268 -0.007730
7.88579 9.42269 10.08282 -0.032067 -0.015658 0.018504
5.47975 10.58188 9.81292 0.020902 -0.021047 -0.005793
-----------------------------------------------------------------------------------
total drift: -0.007440 0.001423 -0.022813
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.3296204936 eV
energy without entropy= -112.3354183990 energy(sigma->0) = -112.33155313
d Force = 0.3645247E-03[ 0.196E-03, 0.533E-03] d Energy = 0.3931069E-03-0.286E-04
d Force =-0.1472925E+00[-0.142E+00,-0.153E+00] d Ewald =-0.1472912E+00-0.123E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000393 1 .order -0.000365 -0.000533 -0.000196
(g-gl).g = 0.360E-02 g.g = 0.357E-02 gl.gl = 0.231E-02
g(Force) = 0.357E-02 g(Stress)= 0.000E+00 ortho = 0.608E-04
gamma = 1.56163
trial = 0.14559
opt step = 0.22993 (harmonic = 0.22993) maximal distance =0.00580520
next E = -112.329649 (d E = -0.00042)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 173( 1) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.5170426E-05 (-0.7767196E-02)
number of electron 54.0000002 magnetization 1.9999993
augmentation part 2.4477473 magnetization 0.0648331
free energy = -0.112329627892E+03 energy without entropy= -0.112335425798E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 173( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1317780E-03 (-0.1773930E-03)
number of electron 54.0000002 magnetization 1.9999993
augmentation part 2.4479056 magnetization 0.0648376
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8927
0.8927
free energy = -0.112329759670E+03 energy without entropy= -0.112335557576E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 173( 3) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.7584106E-05 (-0.4820430E-05)
number of electron 54.0000002 magnetization 1.9999993
augmentation part 2.4479056 magnetization 0.0648376
free energy = -0.112329767254E+03 energy without entropy= -0.112335565160E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.0347 2 -59.0283 3 -58.9109 4 -59.7135 5 -59.5892
6 -59.7645 7 -42.8115 8 -42.3607 9 -42.3391 10 -41.9488
11 -42.0247 12 -41.9453 13 -41.8593 14 -41.8065 15 -41.9158
16 -42.0045 17 -42.0645 18 -42.0106 19 -80.5290 20 -80.4735
21 -80.6015
E-fermi : -4.3729 XC(G=0): -0.2783 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.6461 1.00000
2 -25.0663 1.00000
3 -24.9855 1.00000
4 -18.9776 1.00000
5 -17.3280 1.00000
6 -16.8365 1.00000
7 -16.5679 1.00000
8 -14.1391 1.00000
9 -13.2392 1.00000
10 -12.0227 1.00000
11 -11.7400 1.00000
12 -11.2793 1.00000
13 -11.1456 1.00000
14 -10.9309 1.00000
15 -10.8501 1.00000
16 -10.7266 1.00000
17 -10.6023 1.00000
18 -10.4776 1.00000
19 -10.3741 1.00000
20 -8.3937 1.00000
21 -7.7045 1.00000
22 -7.4249 1.00000
23 -7.2998 1.00000
24 -7.0418 1.00000
25 -6.8834 1.00000
26 -6.4987 1.00000
27 -5.4508 1.00000
28 -4.5413 1.00000
29 -1.1085 -0.00000
30 -0.5949 -0.00000
31 -0.3309 -0.00000
32 -0.3159 -0.00000
33 -0.0771 -0.00000
34 0.0228 -0.00000
35 0.0793 -0.00000
36 0.1619 -0.00000
37 0.2018 -0.00000
38 0.2290 -0.00000
39 0.2894 -0.00000
40 0.3246 -0.00000
41 0.3426 -0.00000
42 0.3964 -0.00000
43 0.4189 -0.00000
44 0.4816 -0.00000
45 0.5046 -0.00000
46 0.5151 -0.00000
47 0.5708 -0.00000
48 0.5840 -0.00000
49 0.6014 -0.00000
50 0.6266 -0.00000
51 0.6578 -0.00000
52 0.6769 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5318 1.00000
2 -24.9500 1.00000
3 -24.8792 1.00000
4 -18.5802 1.00000
5 -17.2913 1.00000
6 -16.8062 1.00000
7 -16.5406 1.00000
8 -13.6609 1.00000
9 -13.1185 1.00000
10 -11.9519 1.00000
11 -11.6692 1.00000
12 -11.0484 1.00000
13 -10.9626 1.00000
14 -10.8990 1.00000
15 -10.8102 1.00000
16 -10.7073 1.00000
17 -10.5774 1.00000
18 -10.3487 1.00000
19 -10.1604 1.00000
20 -8.0989 1.00000
21 -7.6217 1.00000
22 -7.2869 1.00000
23 -7.1990 1.00000
24 -6.8399 1.00000
25 -6.7831 1.00000
26 -6.4351 1.00000
27 -2.9349 -0.00000
28 -2.8520 -0.00000
29 -0.8241 -0.00000
30 -0.5098 -0.00000
31 -0.2210 -0.00000
32 -0.1966 -0.00000
33 -0.0366 -0.00000
34 0.1149 -0.00000
35 0.1901 -0.00000
36 0.1978 -0.00000
37 0.2803 -0.00000
38 0.2859 -0.00000
39 0.3432 -0.00000
40 0.3821 -0.00000
41 0.4334 -0.00000
42 0.4408 -0.00000
43 0.4783 -0.00000
44 0.5251 -0.00000
45 0.5478 -0.00000
46 0.5605 -0.00000
47 0.6083 -0.00000
48 0.6297 -0.00000
49 0.6495 -0.00000
50 0.6838 -0.00000
51 0.6961 -0.00000
52 0.7230 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.689 27.478 0.000 0.003 0.001 -0.000 0.005 0.002
27.478 38.352 0.000 0.004 0.001 -0.000 0.007 0.003
0.000 0.000 4.367 0.002 -0.000 8.148 0.004 -0.000
0.003 0.004 0.002 4.369 -0.000 0.004 8.152 -0.000
0.001 0.001 -0.000 -0.000 4.366 -0.000 -0.000 8.145
-0.000 -0.000 8.148 0.004 -0.000 15.210 0.008 -0.001
0.005 0.007 0.004 8.152 -0.000 0.008 15.218 -0.000
0.002 0.003 -0.000 -0.000 8.145 -0.001 -0.000 15.206
pseudopotential strength for first ion, spin component: 2
19.620 27.381 -0.011 -0.018 -0.001 -0.021 -0.035 -0.001
27.381 38.218 -0.016 -0.026 -0.001 -0.030 -0.048 -0.002
-0.011 -0.016 4.340 -0.005 -0.001 8.098 -0.010 -0.002
-0.018 -0.026 -0.005 4.333 -0.001 -0.010 8.084 -0.002
-0.001 -0.001 -0.001 -0.001 4.342 -0.002 -0.002 8.101
-0.021 -0.030 8.098 -0.010 -0.002 15.118 -0.018 -0.004
-0.035 -0.048 -0.010 8.084 -0.002 -0.018 15.092 -0.003
-0.001 -0.002 -0.002 -0.002 8.101 -0.004 -0.003 15.123
total augmentation occupancy for first ion, spin component: 1
10.219 -5.338 -1.510 -2.605 -0.019 0.546 0.937 -0.001
-5.338 3.113 1.025 1.746 0.002 -0.327 -0.552 0.006
-1.510 1.025 5.176 -1.090 -0.258 -1.665 0.446 0.116
-2.605 1.746 -1.090 3.354 -0.322 0.445 -0.926 0.121
-0.019 0.002 -0.258 -0.322 5.336 0.116 0.121 -1.720
0.546 -0.327 -1.665 0.445 0.116 0.565 -0.163 -0.046
0.937 -0.552 0.446 -0.926 0.121 -0.163 0.293 -0.044
-0.001 0.006 0.116 0.121 -1.720 -0.046 -0.044 0.580
total augmentation occupancy for first ion, spin component: 2
0.600 -0.402 -0.011 -0.035 -0.008 -0.012 -0.019 0.001
-0.402 0.369 0.147 0.284 0.023 -0.007 -0.015 -0.002
-0.011 0.147 0.242 0.239 0.015 -0.054 -0.007 0.001
-0.035 0.284 0.239 0.555 0.025 -0.008 -0.060 0.001
-0.008 0.023 0.015 0.025 0.115 0.001 0.000 -0.047
-0.012 -0.007 -0.054 -0.008 0.001 0.017 -0.004 -0.001
-0.019 -0.015 -0.007 -0.060 0.000 -0.004 0.010 -0.001
0.001 -0.002 0.001 0.001 -0.047 -0.001 -0.001 0.018
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1602.21160 1409.30270 245.77655 179.28259 -425.77956 -300.37106
Hartree 2106.51668 1953.12456 1106.91721 100.30848 -337.48765 -240.78032
E(xc) -214.37197 -214.25532 -215.08587 0.33865 -0.04779 0.07215
Local -4263.67623 -3918.53886 -1937.80907 -270.27748 758.01130 537.12947
n-local -86.54701 -90.47892 -95.48984 0.99799 -1.85806 -3.80795
augment 13.43227 14.26974 15.93723 -0.27939 0.43498 1.08706
Kinetic 838.45073 842.62684 875.44828 -10.36288 6.68490 6.51471
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0397803 -3.0051186 -3.3613618 0.0079496 -0.0418620 -0.1559534
in kB -0.4058556 -0.4012277 -0.4487915 0.0010614 -0.0055892 -0.0208221
external PRESSURE = -0.4186249 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.281E+02 -.485E+02 -.132E+03 0.279E+02 0.493E+02 0.133E+03 0.203E+00 -.773E+00 -.533E+00 -.494E-02 -.497E-02 0.245E-02
0.492E+02 0.115E+03 0.107E+02 -.491E+02 -.118E+03 -.930E+01 -.888E-01 0.281E+01 -.142E+01 -.517E-02 -.133E-02 -.412E-02
-.297E+02 -.790E+02 -.284E+02 0.303E+02 0.804E+02 0.286E+02 -.621E+00 -.152E+01 -.245E+00 0.227E-03 0.590E-02 -.695E-03
0.157E+03 0.110E+03 -.767E+02 -.163E+03 -.112E+03 0.787E+02 0.616E+01 0.222E+01 -.200E+01 0.964E-02 -.303E-02 0.648E-03
-.169E+03 -.111E+03 0.619E+02 0.173E+03 0.116E+03 -.644E+02 -.412E+01 -.493E+01 0.242E+01 0.936E-02 0.134E-02 0.129E-02
0.144E+03 -.151E+03 -.173E+02 -.149E+03 0.155E+03 0.189E+02 0.488E+01 -.456E+01 -.155E+01 -.928E-02 0.367E-02 0.855E-03
0.341E+02 0.248E+02 0.392E+02 -.374E+02 -.269E+02 -.434E+02 0.333E+01 0.209E+01 0.423E+01 0.523E-05 0.599E-03 0.773E-04
0.556E+01 -.520E+02 0.265E+02 -.620E+01 0.566E+02 -.294E+02 0.639E+00 -.458E+01 0.290E+01 -.291E-04 0.431E-05 -.837E-05
-.305E+02 -.939E+01 -.465E+02 0.337E+02 0.974E+01 0.511E+02 -.321E+01 -.342E+00 -.460E+01 0.217E-03 0.465E-03 0.761E-04
0.148E+02 0.756E+02 -.285E+02 -.146E+02 -.810E+02 0.302E+02 -.225E+00 0.541E+01 -.170E+01 0.188E-02 0.207E-03 0.569E-03
0.400E+02 -.165E+02 -.647E+02 -.417E+02 0.196E+02 0.690E+02 0.171E+01 -.306E+01 -.431E+01 0.107E-02 -.150E-03 0.254E-03
0.651E+02 0.170E+02 0.377E+02 -.689E+02 -.166E+02 -.418E+02 0.375E+01 -.406E+00 0.413E+01 0.117E-02 -.114E-02 -.723E-03
-.805E+02 0.114E+02 0.164E+02 0.857E+02 -.135E+02 -.172E+02 -.524E+01 0.204E+01 0.801E+00 -.930E-04 -.177E-03 0.128E-02
-.732E+01 -.383E+02 0.674E+02 0.542E+01 0.405E+02 -.722E+02 0.189E+01 -.218E+01 0.483E+01 0.285E-02 0.427E-03 -.781E-03
-.317E+02 -.616E+02 -.377E+02 0.320E+02 0.656E+02 0.415E+02 -.300E+00 -.407E+01 -.380E+01 0.103E-02 -.506E-03 0.251E-03
0.779E+02 0.480E+01 0.522E+01 -.829E+02 -.714E+01 -.560E+01 0.506E+01 0.235E+01 0.373E+00 -.142E-02 0.219E-02 0.191E-03
0.117E+02 -.460E+02 -.629E+02 -.110E+02 0.479E+02 0.681E+02 -.727E+00 -.189E+01 -.521E+01 -.148E-02 0.416E-03 -.836E-04
0.159E+02 -.693E+02 0.397E+02 -.157E+02 0.737E+02 -.433E+02 -.182E+00 -.443E+01 0.354E+01 -.156E-02 0.335E-03 0.404E-03
-.779E+02 0.193E+03 -.289E+02 0.103E+03 -.214E+03 0.202E+02 -.255E+02 0.214E+02 0.868E+01 0.137E-01 0.482E-02 0.133E-01
-.162E+03 0.144E+03 0.204E+02 0.169E+03 -.179E+03 -.236E+02 -.744E+01 0.346E+02 0.324E+01 -.318E-01 0.137E-01 -.260E-01
0.310E+02 -.602E+02 0.159E+03 -.208E+02 0.530E+02 -.189E+03 -.101E+02 0.719E+01 0.300E+02 -.461E-01 -.242E-01 -.323E-03
-----------------------------------------------------------------------------------------------
0.301E+02 -.474E+02 -.398E+02 0.639E-13 0.497E-13 0.284E-13 -.301E+02 0.474E+02 0.398E+02 -.608E-01 -.146E-02 -.111E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.42592 9.64935 10.81313 0.002444 0.040562 -0.018036
23.59690 9.89400 9.29791 0.012208 -0.015082 -0.034484
24.16131 11.01691 9.66588 -0.019632 -0.056066 -0.030731
4.57843 7.73945 11.46488 0.005253 -0.011927 0.011137
8.71452 10.50682 9.65697 0.016386 -0.014811 0.001143
4.46833 11.50894 10.20235 -0.022651 -0.000146 0.008677
22.96696 9.51575 8.49426 0.012345 0.029690 0.052042
24.03696 11.94476 9.08697 0.003408 0.031011 -0.004327
24.78833 11.09138 10.56081 -0.008618 0.009286 0.021129
4.62172 6.69156 11.79478 -0.009150 0.009046 -0.010302
4.24713 8.35839 12.31634 0.003087 0.008040 0.002292
3.84070 7.82639 10.65021 0.000473 0.006163 0.001069
9.72799 10.11089 9.50207 -0.007312 0.000908 -0.015472
8.34192 10.93395 8.71236 -0.003968 -0.006769 -0.004219
8.76258 11.30697 10.41419 0.012544 0.019891 0.008693
3.47302 11.04061 10.13178 0.004506 0.003026 -0.000882
4.61846 11.87330 11.23226 -0.006404 0.001097 0.008089
4.50511 12.36694 9.51614 -0.013601 0.016670 -0.009704
5.88017 8.10479 11.01045 0.015500 -0.032864 -0.011184
7.88710 9.42194 10.08416 -0.031875 -0.013958 0.027563
5.48188 10.58296 9.81310 0.035060 -0.023766 -0.002492
-----------------------------------------------------------------------------------
total drift: -0.006000 0.003485 -0.023430
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.3297672544 eV
energy without entropy= -112.3355651598 energy(sigma->0) = -112.33169989
d Force = 0.9655477E-04[ 0.797E-04, 0.113E-03] d Energy = 0.1467608E-03-0.502E-04
d Force =-0.8041634E-01[-0.786E-01,-0.822E-01] d Ewald =-0.8041607E-01-0.268E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 174( 1) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) : 0.5210794E-03 (-0.3073949E-01)
number of electron 54.0000018 magnetization 1.9999994
augmentation part 2.4473837 magnetization 0.0648630
free energy = -0.112329238591E+03 energy without entropy= -0.112335036496E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 174( 2) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.4960133E-03 (-0.6711973E-03)
number of electron 54.0000018 magnetization 1.9999994
augmentation part 2.4476578 magnetization 0.0648668
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9256
0.9256
free energy = -0.112329734604E+03 energy without entropy= -0.112335532510E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 174( 3) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.1496934E-04 (-0.1878514E-04)
number of electron 54.0000018 magnetization 1.9999994
augmentation part 2.4476738 magnetization 0.0648512
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3413
0.8819 1.8008
free energy = -0.112329749574E+03 energy without entropy= -0.112335547479E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 174( 4) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1425939E-04 (-0.9669786E-05)
number of electron 54.0000018 magnetization 1.9999994
augmentation part 2.4475356 magnetization 0.0648550
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3184
2.3329 0.9003 0.7219
free energy = -0.112329763833E+03 energy without entropy= -0.112335561738E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 174( 5) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.2412608E-04 (-0.2060028E-05)
number of electron 54.0000018 magnetization 1.9999994
augmentation part 2.4475660 magnetization 0.0648508
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1881
2.4070 0.8257 0.8257 0.6940
free energy = -0.112329787959E+03 energy without entropy= -0.112335585864E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 174( 6) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.7914469E-05 (-0.7810485E-06)
number of electron 54.0000018 magnetization 1.9999994
augmentation part 2.4475660 magnetization 0.0648508
free energy = -0.112329795874E+03 energy without entropy= -0.112335593779E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.0376 2 -59.0275 3 -58.9081 4 -59.7150 5 -59.5897
6 -59.7623 7 -42.7981 8 -42.3599 9 -42.3368 10 -41.9499
11 -42.0262 12 -41.9461 13 -41.8569 14 -41.8041 15 -41.9130
16 -42.0067 17 -42.0684 18 -42.0177 19 -80.5298 20 -80.4716
21 -80.6005
E-fermi : -4.3755 XC(G=0): -0.2761 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.6444 1.00000
2 -25.0661 1.00000
3 -24.9834 1.00000
4 -18.9831 1.00000
5 -17.3262 1.00000
6 -16.8377 1.00000
7 -16.5658 1.00000
8 -14.1312 1.00000
9 -13.2385 1.00000
10 -12.0222 1.00000
11 -11.7379 1.00000
12 -11.2816 1.00000
13 -11.1463 1.00000
14 -10.9325 1.00000
15 -10.8497 1.00000
16 -10.7281 1.00000
17 -10.6013 1.00000
18 -10.4720 1.00000
19 -10.3716 1.00000
20 -8.3945 1.00000
21 -7.7037 1.00000
22 -7.4247 1.00000
23 -7.3019 1.00000
24 -7.0466 1.00000
25 -6.8802 1.00000
26 -6.4994 1.00000
27 -5.4519 1.00000
28 -4.5438 1.00000
29 -1.1009 -0.00000
30 -0.5950 -0.00000
31 -0.3310 -0.00000
32 -0.3166 -0.00000
33 -0.0761 -0.00000
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35 0.0797 -0.00000
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51 0.6618 -0.00000
52 0.6803 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5300 1.00000
2 -24.9497 1.00000
3 -24.8770 1.00000
4 -18.5862 1.00000
5 -17.2895 1.00000
6 -16.8073 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
19.690 27.478 0.000 0.003 0.001 -0.000 0.006 0.002
27.478 38.352 0.000 0.004 0.001 -0.000 0.008 0.003
0.000 0.000 4.367 0.002 -0.000 8.147 0.004 -0.000
0.003 0.004 0.002 4.369 -0.000 0.004 8.152 -0.000
0.001 0.001 -0.000 -0.000 4.366 -0.000 -0.000 8.145
-0.000 -0.000 8.147 0.004 -0.000 15.210 0.008 -0.001
0.006 0.008 0.004 8.152 -0.000 0.008 15.218 -0.000
0.002 0.003 -0.000 -0.000 8.145 -0.001 -0.000 15.206
pseudopotential strength for first ion, spin component: 2
19.620 27.381 -0.011 -0.018 -0.001 -0.021 -0.035 -0.001
27.381 38.218 -0.016 -0.026 -0.001 -0.030 -0.048 -0.002
-0.011 -0.016 4.340 -0.005 -0.001 8.098 -0.010 -0.002
-0.018 -0.026 -0.005 4.333 -0.001 -0.010 8.084 -0.002
-0.001 -0.001 -0.001 -0.001 4.342 -0.002 -0.002 8.101
-0.021 -0.030 8.098 -0.010 -0.002 15.118 -0.018 -0.004
-0.035 -0.048 -0.010 8.084 -0.002 -0.018 15.092 -0.003
-0.001 -0.002 -0.002 -0.002 8.101 -0.004 -0.003 15.123
total augmentation occupancy for first ion, spin component: 1
10.197 -5.325 -1.505 -2.600 -0.021 0.544 0.935 -0.000
-5.325 3.106 1.022 1.743 0.002 -0.326 -0.551 0.006
-1.505 1.022 5.171 -1.086 -0.253 -1.663 0.444 0.114
-2.600 1.743 -1.086 3.346 -0.321 0.444 -0.923 0.120
-0.021 0.002 -0.253 -0.321 5.324 0.114 0.120 -1.716
0.544 -0.326 -1.663 0.444 0.114 0.564 -0.163 -0.045
0.935 -0.551 0.444 -0.923 0.120 -0.163 0.291 -0.044
-0.000 0.006 0.114 0.120 -1.716 -0.045 -0.044 0.578
total augmentation occupancy for first ion, spin component: 2
0.599 -0.401 -0.011 -0.035 -0.008 -0.012 -0.019 0.001
-0.401 0.369 0.146 0.284 0.023 -0.007 -0.015 -0.002
-0.011 0.146 0.241 0.238 0.015 -0.054 -0.007 0.001
-0.035 0.284 0.238 0.555 0.025 -0.008 -0.060 0.001
-0.008 0.023 0.015 0.025 0.115 0.001 0.000 -0.047
-0.012 -0.007 -0.054 -0.008 0.001 0.017 -0.004 -0.001
-0.019 -0.015 -0.007 -0.060 0.000 -0.004 0.010 -0.001
0.001 -0.002 0.001 0.001 -0.047 -0.001 -0.001 0.018
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1602.32497 1409.58121 245.53469 179.28076 -425.98999 -300.65510
Hartree 2106.78836 1953.22597 1106.69383 100.36281 -337.57746 -240.91796
E(xc) -214.36911 -214.25116 -215.08283 0.33773 -0.04907 0.07184
Local -4264.11571 -3918.86191 -1937.34795 -270.33847 758.27507 537.52191
n-local -86.53975 -90.48210 -95.46972 0.99520 -1.85739 -3.80937
augment 13.42856 14.26623 15.93067 -0.27757 0.43782 1.08932
Kinetic 838.46631 842.61380 875.41027 -10.31638 6.74413 6.53357
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0722170 -2.9638161 -3.3868908 0.0440817 -0.0169024 -0.1657994
in kB -0.4101864 -0.3957132 -0.4522000 0.0058856 -0.0022567 -0.0221367
external PRESSURE = -0.4193665 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.281E+02 -.482E+02 -.132E+03 0.279E+02 0.490E+02 0.133E+03 0.200E+00 -.778E+00 -.549E+00 -.197E-02 0.115E-02 -.284E-03
0.492E+02 0.115E+03 0.107E+02 -.491E+02 -.118E+03 -.939E+01 -.115E+00 0.280E+01 -.145E+01 0.161E-02 0.144E-02 0.230E-02
-.297E+02 -.792E+02 -.283E+02 0.304E+02 0.807E+02 0.285E+02 -.594E+00 -.149E+01 -.221E+00 -.681E-03 -.175E-02 0.678E-03
0.157E+03 0.110E+03 -.767E+02 -.163E+03 -.112E+03 0.788E+02 0.617E+01 0.221E+01 -.200E+01 -.108E-02 0.183E-02 -.104E-02
-.169E+03 -.112E+03 0.622E+02 0.173E+03 0.116E+03 -.646E+02 -.410E+01 -.494E+01 0.244E+01 -.269E-02 0.110E-02 -.747E-03
0.144E+03 -.151E+03 -.172E+02 -.149E+03 0.155E+03 0.188E+02 0.489E+01 -.455E+01 -.155E+01 0.742E-03 -.705E-03 0.559E-04
0.341E+02 0.248E+02 0.392E+02 -.374E+02 -.268E+02 -.433E+02 0.333E+01 0.207E+01 0.421E+01 0.744E-04 0.715E-04 0.203E-03
0.556E+01 -.520E+02 0.265E+02 -.619E+01 0.566E+02 -.294E+02 0.636E+00 -.458E+01 0.289E+01 -.658E-04 -.143E-03 0.166E-03
-.305E+02 -.943E+01 -.465E+02 0.337E+02 0.979E+01 0.511E+02 -.321E+01 -.345E+00 -.459E+01 -.314E-03 -.161E-03 -.194E-03
0.149E+02 0.756E+02 -.284E+02 -.147E+02 -.810E+02 0.301E+02 -.223E+00 0.541E+01 -.169E+01 -.158E-03 0.545E-04 0.519E-05
0.399E+02 -.165E+02 -.647E+02 -.416E+02 0.196E+02 0.691E+02 0.170E+01 -.306E+01 -.432E+01 -.216E-03 0.235E-03 -.194E-03
0.651E+02 0.169E+02 0.377E+02 -.689E+02 -.165E+02 -.418E+02 0.375E+01 -.417E+00 0.413E+01 -.806E-04 0.327E-03 -.931E-04
-.804E+02 0.113E+02 0.166E+02 0.856E+02 -.133E+02 -.174E+02 -.524E+01 0.203E+01 0.815E+00 0.779E-04 -.336E-05 -.233E-03
-.712E+01 -.383E+02 0.674E+02 0.520E+01 0.405E+02 -.722E+02 0.192E+01 -.217E+01 0.482E+01 -.356E-03 0.875E-04 -.864E-04
-.317E+02 -.616E+02 -.376E+02 0.320E+02 0.656E+02 0.414E+02 -.303E+00 -.406E+01 -.380E+01 -.508E-03 0.333E-03 0.134E-03
0.779E+02 0.494E+01 0.527E+01 -.829E+02 -.730E+01 -.564E+01 0.506E+01 0.236E+01 0.375E+00 0.358E-03 -.396E-04 -.458E-04
0.118E+02 -.460E+02 -.629E+02 -.111E+02 0.479E+02 0.682E+02 -.721E+00 -.190E+01 -.522E+01 0.116E-03 -.336E-03 -.303E-03
0.161E+02 -.693E+02 0.398E+02 -.159E+02 0.737E+02 -.434E+02 -.172E+00 -.444E+01 0.354E+01 0.755E-04 -.494E-03 0.154E-03
-.775E+02 0.193E+03 -.284E+02 0.103E+03 -.214E+03 0.197E+02 -.254E+02 0.215E+02 0.876E+01 -.536E-02 -.150E-02 -.376E-02
-.162E+03 0.145E+03 0.196E+02 0.170E+03 -.179E+03 -.227E+02 -.757E+01 0.346E+02 0.313E+01 0.240E-02 -.171E-02 0.569E-02
0.302E+02 -.607E+02 0.159E+03 -.200E+02 0.535E+02 -.189E+03 -.102E+02 0.708E+01 0.300E+02 0.678E-02 0.704E-02 0.117E-02
-----------------------------------------------------------------------------------------------
0.302E+02 -.473E+02 -.397E+02 0.426E-13 -.114E-12 0.853E-13 -.302E+02 0.473E+02 0.397E+02 -.125E-02 0.683E-02 0.357E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.42737 9.64875 10.81454 -0.002085 0.033534 -0.032012
23.59826 9.89367 9.29902 -0.059953 -0.095046 -0.103795
24.16108 11.01629 9.66559 0.022304 0.022625 0.001765
4.57674 7.74032 11.46457 0.018173 -0.017851 0.008736
8.71351 10.50722 9.65659 0.028882 -0.018921 0.007564
4.47022 11.50824 10.20224 -0.025740 -0.016694 0.011151
22.96658 9.51577 8.49451 0.043265 0.042259 0.089669
24.03696 11.94514 9.08756 0.000636 0.018925 -0.003638
24.78765 11.09147 10.56097 -0.007476 0.009852 0.018922
4.61956 6.69177 11.79312 -0.013023 0.015850 -0.013087
4.24726 8.35857 12.31715 0.001423 0.008805 0.002426
3.83900 7.82938 10.65019 -0.003260 0.004686 0.003096
9.72779 10.11312 9.49875 -0.023954 0.007546 -0.014234
8.33647 10.93298 8.71306 -0.000114 -0.005406 -0.001840
8.76230 11.30767 10.41392 0.012124 0.013326 -0.000402
3.47629 11.03746 10.13137 -0.002878 -0.000164 -0.001595
4.61887 11.87260 11.23179 -0.004755 0.008550 0.023876
4.50489 12.36566 9.51642 -0.012777 0.036462 -0.024425
5.87876 8.10442 11.00931 0.017324 -0.020170 -0.010375
7.88972 9.42044 10.08683 -0.043630 -0.010844 0.036911
5.48614 10.58513 9.81346 0.055514 -0.037323 0.001288
-----------------------------------------------------------------------------------
total drift: -0.000879 0.004313 -0.021070
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.3297958735 eV
energy without entropy= -112.3355937788 energy(sigma->0) = -112.33172851
d Force = 0.1418926E-04[-0.131E-03, 0.159E-03] d Energy = 0.2861910E-04-0.144E-04
d Force =-0.1500186E+00[-0.143E+00,-0.157E+00] d Ewald =-0.1500165E+00-0.201E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 175( 1) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.7556186E-04 (-0.6288105E-02)
number of electron 54.0000010 magnetization 1.9999994
augmentation part 2.4478294 magnetization 0.0648342
free energy = -0.112329712397E+03 energy without entropy= -0.112335510303E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 175( 2) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.1061194E-03 (-0.1392939E-03)
number of electron 54.0000011 magnetization 1.9999994
augmentation part 2.4477428 magnetization 0.0648310
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8738
0.8738
free energy = -0.112329818517E+03 energy without entropy= -0.112335616422E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 175( 3) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.1516094E-04 (-0.3819927E-05)
number of electron 54.0000011 magnetization 1.9999994
augmentation part 2.4477152 magnetization 0.0648372
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2568
0.8652 1.6485
free energy = -0.112329833678E+03 energy without entropy= -0.112335631583E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 175( 4) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1071542E-04 (-0.2002541E-05)
number of electron 54.0000011 magnetization 1.9999994
augmentation part 2.4477504 magnetization 0.0648367
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2935
2.2934 0.9141 0.6731
free energy = -0.112329844393E+03 energy without entropy= -0.112335642298E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 175( 5) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.8839161E-05 (-0.5102978E-06)
number of electron 54.0000011 magnetization 1.9999994
augmentation part 2.4477504 magnetization 0.0648367
free energy = -0.112329853232E+03 energy without entropy= -0.112335651137E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.0366 2 -59.0283 3 -58.9098 4 -59.7144 5 -59.5889
6 -59.7648 7 -42.8044 8 -42.3604 9 -42.3380 10 -41.9499
11 -42.0256 12 -41.9458 13 -41.8577 14 -41.8045 15 -41.9139
16 -42.0072 17 -42.0679 18 -42.0159 19 -80.5295 20 -80.4724
21 -80.6018
E-fermi : -4.3746 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 -25.6455 1.00000
2 -25.0667 1.00000
3 -24.9843 1.00000
4 -18.9809 1.00000
5 -17.3273 1.00000
6 -16.8379 1.00000
7 -16.5666 1.00000
8 -14.1350 1.00000
9 -13.2392 1.00000
10 -12.0230 1.00000
11 -11.7389 1.00000
12 -11.2808 1.00000
13 -11.1466 1.00000
14 -10.9323 1.00000
15 -10.8501 1.00000
16 -10.7280 1.00000
17 -10.6018 1.00000
18 -10.4748 1.00000
19 -10.3726 1.00000
20 -8.3945 1.00000
21 -7.7043 1.00000
22 -7.4253 1.00000
23 -7.3008 1.00000
24 -7.0447 1.00000
25 -6.8819 1.00000
26 -6.4993 1.00000
27 -5.4517 1.00000
28 -4.5430 1.00000
29 -1.1046 -0.00000
30 -0.5983 -0.00000
31 -0.3309 -0.00000
32 -0.3171 -0.00000
33 -0.0840 -0.00000
34 0.0190 -0.00000
35 0.0774 -0.00000
36 0.1634 -0.00000
37 0.1963 -0.00000
38 0.2160 -0.00000
39 0.2812 -0.00000
40 0.3205 -0.00000
41 0.3446 -0.00000
42 0.3864 -0.00000
43 0.4110 -0.00000
44 0.4788 -0.00000
45 0.5049 -0.00000
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48 0.5748 -0.00000
49 0.6025 -0.00000
50 0.6199 -0.00000
51 0.6618 -0.00000
52 0.6762 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5311 1.00000
2 -24.9504 1.00000
3 -24.8780 1.00000
4 -18.5837 1.00000
5 -17.2906 1.00000
6 -16.8076 1.00000
7 -16.5392 1.00000
8 -13.6572 1.00000
9 -13.1182 1.00000
10 -11.9522 1.00000
11 -11.6681 1.00000
12 -11.0497 1.00000
13 -10.9640 1.00000
14 -10.9002 1.00000
15 -10.8100 1.00000
16 -10.7087 1.00000
17 -10.5770 1.00000
18 -10.3471 1.00000
19 -10.1566 1.00000
20 -8.0997 1.00000
21 -7.6211 1.00000
22 -7.2871 1.00000
23 -7.1999 1.00000
24 -6.8428 1.00000
25 -6.7817 1.00000
26 -6.4356 1.00000
27 -2.9368 -0.00000
28 -2.8538 -0.00000
29 -0.8203 -0.00000
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31 -0.2262 -0.00000
32 -0.1983 -0.00000
33 -0.0402 -0.00000
34 0.1129 -0.00000
35 0.1813 -0.00000
36 0.1845 -0.00000
37 0.2785 -0.00000
38 0.2935 -0.00000
39 0.3451 -0.00000
40 0.3790 -0.00000
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48 0.6248 -0.00000
49 0.6433 -0.00000
50 0.6762 -0.00000
51 0.6919 -0.00000
52 0.7217 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.690 27.478 0.000 0.003 0.001 -0.000 0.005 0.002
27.478 38.352 0.000 0.004 0.001 -0.000 0.007 0.003
0.000 0.000 4.367 0.002 -0.000 8.148 0.004 -0.000
0.003 0.004 0.002 4.369 -0.000 0.004 8.152 -0.000
0.001 0.001 -0.000 -0.000 4.366 -0.000 -0.000 8.145
-0.000 -0.000 8.148 0.004 -0.000 15.210 0.008 -0.001
0.005 0.007 0.004 8.152 -0.000 0.008 15.218 -0.000
0.002 0.003 -0.000 -0.000 8.145 -0.001 -0.000 15.206
pseudopotential strength for first ion, spin component: 2
19.620 27.381 -0.011 -0.018 -0.001 -0.021 -0.035 -0.001
27.381 38.218 -0.016 -0.026 -0.001 -0.030 -0.048 -0.002
-0.011 -0.016 4.340 -0.005 -0.001 8.098 -0.010 -0.002
-0.018 -0.026 -0.005 4.333 -0.001 -0.010 8.084 -0.002
-0.001 -0.001 -0.001 -0.001 4.342 -0.002 -0.002 8.101
-0.021 -0.030 8.098 -0.010 -0.002 15.118 -0.018 -0.004
-0.035 -0.048 -0.010 8.084 -0.002 -0.018 15.092 -0.003
-0.001 -0.002 -0.002 -0.002 8.101 -0.004 -0.003 15.123
total augmentation occupancy for first ion, spin component: 1
10.206 -5.330 -1.506 -2.602 -0.021 0.545 0.936 -0.000
-5.330 3.108 1.023 1.744 0.002 -0.326 -0.551 0.006
-1.506 1.023 5.173 -1.088 -0.255 -1.664 0.445 0.115
-2.602 1.744 -1.088 3.349 -0.321 0.444 -0.924 0.121
-0.021 0.002 -0.255 -0.321 5.329 0.115 0.120 -1.717
0.545 -0.326 -1.664 0.444 0.115 0.564 -0.163 -0.045
0.936 -0.551 0.445 -0.924 0.120 -0.163 0.292 -0.044
-0.000 0.006 0.115 0.121 -1.717 -0.045 -0.044 0.579
total augmentation occupancy for first ion, spin component: 2
0.599 -0.402 -0.011 -0.035 -0.008 -0.012 -0.019 0.001
-0.402 0.369 0.146 0.284 0.023 -0.007 -0.015 -0.002
-0.011 0.146 0.242 0.239 0.015 -0.054 -0.007 0.001
-0.035 0.284 0.239 0.555 0.025 -0.008 -0.060 0.001
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-0.019 -0.015 -0.007 -0.060 0.000 -0.004 0.010 -0.001
0.001 -0.002 0.001 0.001 -0.047 -0.001 -0.001 0.018
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1602.27411 1409.45714 245.64373 179.28195 -425.89534 -300.52793
Hartree 2106.66665 1953.18334 1106.79592 100.33503 -337.53678 -240.85585
E(xc) -214.37019 -214.25284 -215.08382 0.33815 -0.04847 0.07206
Local -4263.91880 -3918.71895 -1937.55826 -270.30714 758.15604 537.34580
n-local -86.54275 -90.47909 -95.47833 0.99605 -1.85743 -3.80961
augment 13.43039 14.26792 15.93372 -0.27835 0.43644 1.08831
Kinetic 838.46133 842.62057 875.42986 -10.33711 6.71586 6.52565
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0551212 -2.9777579 -3.3730383 0.0285823 -0.0296899 -0.1615662
in kB -0.4079038 -0.3975747 -0.4503505 0.0038162 -0.0039640 -0.0215715
external PRESSURE = -0.4186097 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.281E+02 -.483E+02 -.132E+03 0.279E+02 0.492E+02 0.133E+03 0.201E+00 -.775E+00 -.542E+00 -.861E-03 -.231E-02 0.147E-02
0.492E+02 0.115E+03 0.107E+02 -.491E+02 -.118E+03 -.935E+01 -.103E+00 0.280E+01 -.144E+01 -.105E-02 -.551E-03 -.111E-02
-.297E+02 -.791E+02 -.283E+02 0.303E+02 0.806E+02 0.285E+02 -.606E+00 -.150E+01 -.232E+00 0.220E-03 0.131E-02 -.225E-03
0.157E+03 0.110E+03 -.767E+02 -.163E+03 -.112E+03 0.788E+02 0.616E+01 0.222E+01 -.200E+01 0.323E-02 -.321E-04 -.495E-03
-.169E+03 -.111E+03 0.621E+02 0.173E+03 0.116E+03 -.645E+02 -.411E+01 -.493E+01 0.243E+01 0.189E-02 0.149E-02 -.346E-03
0.144E+03 -.151E+03 -.173E+02 -.149E+03 0.155E+03 0.188E+02 0.488E+01 -.456E+01 -.155E+01 -.178E-02 0.974E-03 0.437E-03
0.341E+02 0.248E+02 0.392E+02 -.374E+02 -.268E+02 -.433E+02 0.333E+01 0.208E+01 0.422E+01 -.101E-03 -.268E-05 -.990E-04
0.556E+01 -.520E+02 0.265E+02 -.619E+01 0.566E+02 -.294E+02 0.637E+00 -.458E+01 0.289E+01 -.442E-05 0.169E-03 -.630E-04
-.305E+02 -.941E+01 -.465E+02 0.337E+02 0.977E+01 0.511E+02 -.321E+01 -.343E+00 -.460E+01 0.136E-03 0.160E-03 0.148E-03
0.149E+02 0.756E+02 -.285E+02 -.147E+02 -.810E+02 0.302E+02 -.223E+00 0.541E+01 -.170E+01 0.238E-03 0.182E-03 -.142E-03
0.399E+02 -.165E+02 -.647E+02 -.416E+02 0.196E+02 0.690E+02 0.170E+01 -.306E+01 -.432E+01 0.317E-03 -.616E-04 -.280E-04
0.651E+02 0.170E+02 0.377E+02 -.689E+02 -.165E+02 -.418E+02 0.375E+01 -.412E+00 0.413E+01 0.228E-03 -.365E-04 -.221E-05
-.805E+02 0.113E+02 0.165E+02 0.857E+02 -.134E+02 -.173E+02 -.524E+01 0.204E+01 0.809E+00 -.105E-03 0.255E-03 0.274E-05
-.721E+01 -.383E+02 0.674E+02 0.530E+01 0.405E+02 -.722E+02 0.191E+01 -.218E+01 0.482E+01 0.724E-04 0.410E-04 0.708E-04
-.317E+02 -.616E+02 -.377E+02 0.320E+02 0.656E+02 0.415E+02 -.302E+00 -.406E+01 -.380E+01 0.176E-03 -.678E-04 -.157E-03
0.779E+02 0.487E+01 0.525E+01 -.829E+02 -.723E+01 -.562E+01 0.506E+01 0.236E+01 0.374E+00 -.283E-03 -.644E-04 0.230E-04
0.118E+02 -.460E+02 -.629E+02 -.110E+02 0.479E+02 0.681E+02 -.724E+00 -.190E+01 -.521E+01 -.168E-03 0.171E-03 0.251E-03
0.160E+02 -.693E+02 0.398E+02 -.158E+02 0.737E+02 -.433E+02 -.177E+00 -.443E+01 0.354E+01 -.197E-03 0.286E-03 -.843E-04
-.777E+02 0.193E+03 -.286E+02 0.103E+03 -.214E+03 0.199E+02 -.254E+02 0.215E+02 0.872E+01 0.185E-02 0.697E-04 0.244E-02
-.162E+03 0.144E+03 0.200E+02 0.170E+03 -.179E+03 -.231E+02 -.751E+01 0.346E+02 0.318E+01 -.295E-02 0.123E-02 -.224E-02
0.305E+02 -.605E+02 0.159E+03 -.203E+02 0.533E+02 -.189E+03 -.102E+02 0.713E+01 0.300E+02 -.389E-02 -.429E-02 -.383E-03
-----------------------------------------------------------------------------------------------
0.302E+02 -.474E+02 -.398E+02 -.142E-13 0.142E-13 0.284E-13 -.302E+02 0.474E+02 0.397E+02 -.304E-02 -.108E-02 -.530E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.42672 9.64902 10.81390 0.001048 0.036507 -0.025653
23.59764 9.89382 9.29852 -0.027499 -0.059064 -0.072476
24.16119 11.01657 9.66572 0.003458 -0.012996 -0.013070
4.57750 7.73993 11.46471 0.012694 -0.015029 0.009713
8.71396 10.50704 9.65676 0.023008 -0.017088 0.005347
4.46937 11.50855 10.20229 -0.024261 -0.009075 0.009675
22.96675 9.51576 8.49440 0.029345 0.036624 0.072918
24.03696 11.94497 9.08729 0.001789 0.024166 -0.003885
24.78796 11.09143 10.56090 -0.008254 0.009493 0.019782
4.62053 6.69168 11.79387 -0.011397 0.012700 -0.011966
4.24720 8.35849 12.31679 0.002059 0.008423 0.002501
3.83977 7.82803 10.65020 -0.001844 0.005326 0.002043
9.72788 10.11211 9.50025 -0.016598 0.004521 -0.014850
8.33893 10.93341 8.71275 -0.002184 -0.006066 -0.003179
8.76243 11.30736 10.41404 0.012246 0.016168 0.003614
3.47482 11.03888 10.13155 0.000422 0.001077 -0.001330
4.61868 11.87292 11.23200 -0.005680 0.005101 0.016541
4.50499 12.36624 9.51630 -0.013350 0.027325 -0.017736
5.87939 8.10459 11.00983 0.016405 -0.025766 -0.011003
7.88854 9.42112 10.08562 -0.038114 -0.012665 0.033755
5.48422 10.58415 9.81330 0.046707 -0.029682 -0.000744
-----------------------------------------------------------------------------------
total drift: -0.000458 0.005577 -0.020953
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.3298532321 eV
energy without entropy= -112.3356511375 energy(sigma->0) = -112.33178587
d Force = 0.2626946E-04[-0.662E-05, 0.592E-04] d Energy = 0.5735862E-04-0.311E-04
d Force = 0.6589936E-01[ 0.674E-01, 0.644E-01] d Ewald = 0.6589917E-01 0.190E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 176( 1) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.9858961E-04 (-0.8347773E-02)
number of electron 54.0000019 magnetization 1.9999994
augmentation part 2.4473199 magnetization 0.0648585
free energy = -0.112329942983E+03 energy without entropy= -0.112335740888E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 176( 2) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.1500061E-03 (-0.1918018E-03)
number of electron 54.0000019 magnetization 1.9999994
augmentation part 2.4474468 magnetization 0.0648532
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8645
0.8645
free energy = -0.112330092989E+03 energy without entropy= -0.112335890894E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 176( 3) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.4994867E-05 (-0.4135948E-05)
number of electron 54.0000019 magnetization 1.9999994
augmentation part 2.4474468 magnetization 0.0648532
free energy = -0.112330097984E+03 energy without entropy= -0.112335895889E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.0362 2 -59.0276 3 -58.9102 4 -59.7139 5 -59.5899
6 -59.7640 7 -42.8103 8 -42.3576 9 -42.3351 10 -41.9508
11 -42.0260 12 -41.9458 13 -41.8590 14 -41.8040 15 -41.9113
16 -42.0095 17 -42.0690 18 -42.0148 19 -80.5263 20 -80.4730
21 -80.6026
E-fermi : -4.3748 XC(G=0): -0.2863 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.6432 1.00000
2 -25.0636 1.00000
3 -24.9817 1.00000
4 -18.9807 1.00000
5 -17.3262 1.00000
6 -16.8389 1.00000
7 -16.5659 1.00000
8 -14.1373 1.00000
9 -13.2374 1.00000
10 -12.0214 1.00000
11 -11.7366 1.00000
12 -11.2812 1.00000
13 -11.1458 1.00000
14 -10.9314 1.00000
15 -10.8494 1.00000
16 -10.7273 1.00000
17 -10.6000 1.00000
18 -10.4723 1.00000
19 -10.3714 1.00000
20 -8.3955 1.00000
21 -7.7051 1.00000
22 -7.4264 1.00000
23 -7.3024 1.00000
24 -7.0448 1.00000
25 -6.8819 1.00000
26 -6.4998 1.00000
27 -5.4537 1.00000
28 -4.5431 1.00000
29 -1.1045 -0.00000
30 -0.5988 -0.00000
31 -0.3315 -0.00000
32 -0.3182 -0.00000
33 -0.0834 -0.00000
34 0.0190 -0.00000
35 0.0763 -0.00000
36 0.1619 -0.00000
37 0.1994 -0.00000
38 0.2173 -0.00000
39 0.2802 -0.00000
40 0.3183 -0.00000
41 0.3424 -0.00000
42 0.3874 -0.00000
43 0.4120 -0.00000
44 0.4791 -0.00000
45 0.5022 -0.00000
46 0.5112 -0.00000
47 0.5558 -0.00000
48 0.5701 -0.00000
49 0.5996 -0.00000
50 0.6172 -0.00000
51 0.6635 -0.00000
52 0.6712 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5288 1.00000
2 -24.9472 1.00000
3 -24.8752 1.00000
4 -18.5833 1.00000
5 -17.2895 1.00000
6 -16.8087 1.00000
7 -16.5386 1.00000
8 -13.6600 1.00000
9 -13.1164 1.00000
10 -11.9506 1.00000
11 -11.6659 1.00000
12 -11.0489 1.00000
13 -10.9647 1.00000
14 -10.8992 1.00000
15 -10.8093 1.00000
16 -10.7081 1.00000
17 -10.5752 1.00000
18 -10.3459 1.00000
19 -10.1535 1.00000
20 -8.1009 1.00000
21 -7.6219 1.00000
22 -7.2887 1.00000
23 -7.2008 1.00000
24 -6.8429 1.00000
25 -6.7817 1.00000
26 -6.4359 1.00000
27 -2.9391 -0.00000
28 -2.8543 -0.00000
29 -0.8201 -0.00000
30 -0.5136 -0.00000
31 -0.2276 -0.00000
32 -0.1978 -0.00000
33 -0.0413 -0.00000
34 0.1113 -0.00000
35 0.1763 -0.00000
36 0.1847 -0.00000
37 0.2748 -0.00000
38 0.2867 -0.00000
39 0.3395 -0.00000
40 0.3740 -0.00000
41 0.4282 -0.00000
42 0.4402 -0.00000
43 0.4748 -0.00000
44 0.5181 -0.00000
45 0.5418 -0.00000
46 0.5648 -0.00000
47 0.5973 -0.00000
48 0.6189 -0.00000
49 0.6406 -0.00000
50 0.6694 -0.00000
51 0.6883 -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
19.690 27.478 0.000 0.003 0.001 0.000 0.005 0.002
27.478 38.352 0.000 0.004 0.001 -0.000 0.007 0.003
0.000 0.000 4.367 0.002 -0.000 8.147 0.004 -0.000
0.003 0.004 0.002 4.369 -0.000 0.004 8.152 -0.000
0.001 0.001 -0.000 -0.000 4.366 -0.000 -0.000 8.145
0.000 -0.000 8.147 0.004 -0.000 15.210 0.008 -0.001
0.005 0.007 0.004 8.152 -0.000 0.008 15.218 -0.000
0.002 0.003 -0.000 -0.000 8.145 -0.001 -0.000 15.206
pseudopotential strength for first ion, spin component: 2
19.620 27.381 -0.011 -0.018 -0.001 -0.021 -0.035 -0.001
27.381 38.218 -0.016 -0.026 -0.001 -0.030 -0.048 -0.002
-0.011 -0.016 4.340 -0.005 -0.001 8.098 -0.010 -0.002
-0.018 -0.026 -0.005 4.333 -0.001 -0.010 8.084 -0.002
-0.001 -0.001 -0.001 -0.001 4.342 -0.002 -0.002 8.101
-0.021 -0.030 8.098 -0.010 -0.002 15.118 -0.018 -0.004
-0.035 -0.048 -0.010 8.084 -0.002 -0.018 15.092 -0.003
-0.001 -0.002 -0.002 -0.002 8.101 -0.004 -0.003 15.123
total augmentation occupancy for first ion, spin component: 1
10.205 -5.330 -1.497 -2.608 -0.016 0.541 0.938 -0.002
-5.330 3.108 1.017 1.748 -0.000 -0.324 -0.552 0.007
-1.497 1.017 5.169 -1.087 -0.259 -1.662 0.444 0.116
-2.608 1.748 -1.087 3.350 -0.320 0.444 -0.924 0.120
-0.016 -0.000 -0.259 -0.320 5.331 0.116 0.120 -1.718
0.541 -0.324 -1.662 0.444 0.116 0.564 -0.163 -0.046
0.938 -0.552 0.444 -0.924 0.120 -0.163 0.292 -0.044
-0.002 0.007 0.116 0.120 -1.718 -0.046 -0.044 0.579
total augmentation occupancy for first ion, spin component: 2
0.599 -0.401 -0.011 -0.035 -0.008 -0.012 -0.019 0.001
-0.401 0.369 0.146 0.284 0.023 -0.007 -0.015 -0.002
-0.011 0.146 0.241 0.238 0.015 -0.054 -0.007 0.001
-0.035 0.284 0.238 0.556 0.025 -0.008 -0.060 0.001
-0.008 0.023 0.015 0.025 0.115 0.001 0.000 -0.047
-0.012 -0.007 -0.054 -0.008 0.001 0.017 -0.004 -0.001
-0.019 -0.015 -0.007 -0.060 0.000 -0.004 0.010 -0.001
0.001 -0.002 0.001 0.001 -0.047 -0.001 -0.001 0.018
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1602.50983 1409.31120 245.53038 179.16271 -425.98040 -300.59309
Hartree 2106.83169 1953.19262 1106.64794 100.38194 -337.57571 -240.91728
E(xc) -214.36700 -214.24878 -215.08066 0.33815 -0.04900 0.07151
Local -4264.31110 -3918.60827 -1937.28915 -270.25548 758.27024 537.46704
n-local -86.52487 -90.47966 -95.46152 0.98225 -1.85998 -3.81179
augment 13.42733 14.26792 15.93069 -0.27635 0.43796 1.08973
Kinetic 838.44027 842.60095 875.40758 -10.30533 6.73865 6.54693
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0497018 -3.0198714 -3.3705891 0.0278810 -0.0182291 -0.1469557
in kB -0.4071803 -0.4031975 -0.4500235 0.0037225 -0.0024339 -0.0196208
external PRESSURE = -0.4201337 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.280E+02 -.481E+02 -.133E+03 0.278E+02 0.490E+02 0.133E+03 0.189E+00 -.807E+00 -.518E+00 -.391E-02 -.217E-02 0.231E-02
0.491E+02 0.115E+03 0.107E+02 -.490E+02 -.118E+03 -.930E+01 -.999E-01 0.281E+01 -.142E+01 -.296E-02 -.301E-03 0.175E-02
-.297E+02 -.791E+02 -.283E+02 0.303E+02 0.806E+02 0.285E+02 -.595E+00 -.149E+01 -.224E+00 -.246E-02 0.936E-03 -.693E-03
0.157E+03 0.110E+03 -.768E+02 -.163E+03 -.112E+03 0.788E+02 0.616E+01 0.222E+01 -.201E+01 0.630E-02 -.238E-02 0.131E-02
-.169E+03 -.111E+03 0.622E+02 0.173E+03 0.116E+03 -.646E+02 -.411E+01 -.493E+01 0.244E+01 0.983E-02 0.251E-02 0.119E-02
0.144E+03 -.151E+03 -.172E+02 -.149E+03 0.155E+03 0.188E+02 0.490E+01 -.455E+01 -.155E+01 -.862E-02 0.696E-02 -.932E-03
0.341E+02 0.248E+02 0.392E+02 -.375E+02 -.268E+02 -.434E+02 0.334E+01 0.208E+01 0.422E+01 -.503E-03 0.642E-04 -.214E-03
0.555E+01 -.520E+02 0.265E+02 -.619E+01 0.566E+02 -.294E+02 0.635E+00 -.458E+01 0.288E+01 -.248E-03 -.624E-04 -.107E-03
-.304E+02 -.944E+01 -.465E+02 0.336E+02 0.979E+01 0.511E+02 -.321E+01 -.346E+00 -.459E+01 0.213E-03 0.138E-03 0.254E-03
0.149E+02 0.756E+02 -.284E+02 -.147E+02 -.810E+02 0.301E+02 -.222E+00 0.542E+01 -.170E+01 0.153E-02 -.562E-03 0.867E-03
0.399E+02 -.165E+02 -.647E+02 -.416E+02 0.196E+02 0.691E+02 0.170E+01 -.306E+01 -.432E+01 0.549E-03 0.114E-03 0.528E-03
0.651E+02 0.169E+02 0.377E+02 -.689E+02 -.165E+02 -.418E+02 0.375E+01 -.418E+00 0.413E+01 0.535E-03 -.100E-02 -.904E-03
-.804E+02 0.113E+02 0.166E+02 0.857E+02 -.133E+02 -.174E+02 -.524E+01 0.203E+01 0.818E+00 0.277E-04 0.111E-03 0.131E-02
-.711E+01 -.383E+02 0.674E+02 0.519E+01 0.404E+02 -.722E+02 0.192E+01 -.217E+01 0.482E+01 0.323E-02 0.651E-03 -.459E-03
-.317E+02 -.616E+02 -.376E+02 0.320E+02 0.656E+02 0.414E+02 -.303E+00 -.406E+01 -.379E+01 0.126E-02 -.710E-03 -.431E-03
0.779E+02 0.494E+01 0.527E+01 -.829E+02 -.731E+01 -.565E+01 0.506E+01 0.236E+01 0.376E+00 -.138E-02 0.291E-02 0.741E-04
0.118E+02 -.460E+02 -.629E+02 -.111E+02 0.479E+02 0.681E+02 -.721E+00 -.190E+01 -.521E+01 -.177E-02 0.955E-03 -.918E-03
0.161E+02 -.693E+02 0.398E+02 -.159E+02 0.737E+02 -.433E+02 -.171E+00 -.443E+01 0.354E+01 -.155E-02 -.385E-04 0.103E-02
-.775E+02 0.193E+03 -.284E+02 0.103E+03 -.214E+03 0.196E+02 -.254E+02 0.214E+02 0.877E+01 0.135E-01 0.161E-01 0.178E-01
-.163E+03 0.145E+03 0.196E+02 0.170E+03 -.179E+03 -.227E+02 -.757E+01 0.346E+02 0.313E+01 -.152E-01 0.210E-01 -.413E-01
0.304E+02 -.608E+02 0.159E+03 -.201E+02 0.538E+02 -.189E+03 -.102E+02 0.705E+01 0.300E+02 -.669E-01 -.128E-01 -.602E-02
-----------------------------------------------------------------------------------------------
0.303E+02 -.473E+02 -.398E+02 -.711E-14 0.426E-13 0.284E-13 -.302E+02 0.473E+02 0.398E+02 -.686E-01 0.323E-01 -.236E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.42744 9.64904 10.81437 -0.008101 0.014564 -0.017275
23.59808 9.89314 9.29844 -0.017017 -0.044062 -0.056961
24.16110 11.01615 9.66547 0.010811 0.001191 -0.005032
4.57678 7.74023 11.46464 0.015231 -0.004995 0.002482
8.71366 10.50709 9.65662 0.010116 -0.012140 0.008829
4.47009 11.50813 10.20232 -0.008708 -0.011995 0.003133
22.96682 9.51609 8.49516 0.016294 0.024413 0.053609
24.03698 11.94537 9.08755 0.000716 0.011305 -0.000496
24.78755 11.09156 10.56115 -0.011051 0.006912 0.012927
4.61937 6.69189 11.79295 -0.012283 0.007537 -0.009600
4.24728 8.35865 12.31721 0.002851 0.006711 0.000852
3.83892 7.82955 10.65021 -0.000666 0.003906 0.006419
9.72764 10.11325 9.49848 -0.014748 0.001353 -0.014398
8.33622 10.93288 8.71307 0.001724 -0.008181 0.002931
8.76240 11.30784 10.41394 0.012204 0.008402 -0.003427
3.47644 11.03733 10.13134 -0.006510 -0.004328 -0.002067
4.61883 11.87262 11.23192 -0.004507 0.005890 0.020541
4.50476 12.36584 9.51628 -0.011916 0.026369 -0.017611
5.87884 8.10418 11.00917 0.020057 -0.012547 -0.008721
7.88950 9.42027 10.08724 -0.026384 -0.001093 0.026019
5.48673 10.58496 9.81347 0.031886 -0.019213 -0.002156
-----------------------------------------------------------------------------------
total drift: -0.003041 0.005604 -0.023610
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.3300979836 eV
energy without entropy= -112.3358958889 energy(sigma->0) = -112.33203062
d Force = 0.2420695E-03[ 0.192E-03, 0.292E-03] d Energy = 0.2447515E-03-0.268E-05
d Force = 0.2354713E-01[ 0.254E-01, 0.217E-01] d Ewald = 0.2354761E-01-0.478E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000245 1 .order -0.000242 -0.000292 -0.000192
(g-gl).g = 0.164E-02 g.g = 0.157E-02 gl.gl = 0.357E-02
g(Force) = 0.157E-02 g(Stress)= 0.000E+00 ortho = 0.869E-04
gamma = 0.45999
trial = 0.18097
opt step = 0.53073 (harmonic = 0.53073) maximal distance =0.00735954
next E = -112.330281 (d E = -0.00043)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 177( 1) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) : 0.3497473E-03 (-0.3093429E-01)
number of electron 54.0000034 magnetization 1.9999994
augmentation part 2.4465506 magnetization 0.0648804
free energy = -0.112329743241E+03 energy without entropy= -0.112335541147E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 177( 2) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.5218325E-03 (-0.7014835E-03)
number of electron 54.0000034 magnetization 1.9999994
augmentation part 2.4468549 magnetization 0.0648673
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9178
0.9178
free energy = -0.112330265074E+03 energy without entropy= -0.112336062979E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 177( 3) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.1538489E-04 (-0.1617502E-04)
number of electron 54.0000034 magnetization 1.9999995
augmentation part 2.4468620 magnetization 0.0648564
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3472
0.9231 1.7713
free energy = -0.112330280459E+03 energy without entropy= -0.112336078364E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 177( 4) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.7991250E-05 (-0.1231913E-04)
number of electron 54.0000034 magnetization 1.9999995
augmentation part 2.4467133 magnetization 0.0648590
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3089
2.3125 0.9122 0.7021
free energy = -0.112330288450E+03 energy without entropy= -0.112336086355E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 177( 5) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.1600189E-04 (-0.2540964E-05)
number of electron 54.0000034 magnetization 1.9999995
augmentation part 2.4467365 magnetization 0.0648508
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1848
2.3973 0.8118 0.8118 0.7183
free energy = -0.112330304452E+03 energy without entropy= -0.112336102357E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 177( 6) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.3038733E-05 (-0.1134161E-05)
number of electron 54.0000034 magnetization 1.9999995
augmentation part 2.4467365 magnetization 0.0648508
free energy = -0.112330307491E+03 energy without entropy= -0.112336105396E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.0340 2 -59.0268 3 -58.9112 4 -59.7104 5 -59.5934
6 -59.7678 7 -42.8203 8 -42.3529 9 -42.3301 10 -41.9532
11 -42.0221 12 -41.9397 13 -41.8659 14 -41.8016 15 -41.9085
16 -42.0209 17 -42.0756 18 -42.0202 19 -80.5186 20 -80.4714
21 -80.6043
E-fermi : -4.3742 XC(G=0): -0.2794 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.6381 1.00000
2 -25.0574 1.00000
3 -24.9753 1.00000
4 -18.9805 1.00000
5 -17.3240 1.00000
6 -16.8422 1.00000
7 -16.5639 1.00000
8 -14.1413 1.00000
9 -13.2340 1.00000
10 -12.0184 1.00000
11 -11.7312 1.00000
12 -11.2821 1.00000
13 -11.1447 1.00000
14 -10.9307 1.00000
15 -10.8478 1.00000
16 -10.7256 1.00000
17 -10.5970 1.00000
18 -10.4675 1.00000
19 -10.3682 1.00000
20 -8.3974 1.00000
21 -7.7059 1.00000
22 -7.4287 1.00000
23 -7.3030 1.00000
24 -7.0453 1.00000
25 -6.8817 1.00000
26 -6.4992 1.00000
27 -5.4584 1.00000
28 -4.5425 1.00000
29 -1.1044 -0.00000
30 -0.5993 -0.00000
31 -0.3341 -0.00000
32 -0.3180 -0.00000
33 -0.0806 -0.00000
34 0.0223 -0.00000
35 0.0788 -0.00000
36 0.1681 -0.00000
37 0.2045 -0.00000
38 0.2278 -0.00000
39 0.2869 -0.00000
40 0.3271 -0.00000
41 0.3422 -0.00000
42 0.3993 -0.00000
43 0.4107 -0.00000
44 0.4871 -0.00000
45 0.5057 -0.00000
46 0.5208 -0.00000
47 0.5707 -0.00000
48 0.5850 -0.00000
49 0.6066 -0.00000
50 0.6281 -0.00000
51 0.6732 -0.00000
52 0.6814 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5236 1.00000
2 -24.9409 1.00000
3 -24.8689 1.00000
4 -18.5828 1.00000
5 -17.2874 1.00000
6 -16.8121 1.00000
7 -16.5366 1.00000
8 -13.6649 1.00000
9 -13.1127 1.00000
10 -11.9477 1.00000
11 -11.6606 1.00000
12 -11.0482 1.00000
13 -10.9660 1.00000
14 -10.8985 1.00000
15 -10.8074 1.00000
16 -10.7064 1.00000
17 -10.5724 1.00000
18 -10.3426 1.00000
19 -10.1475 1.00000
20 -8.1028 1.00000
21 -7.6229 1.00000
22 -7.2917 1.00000
23 -7.2000 1.00000
24 -6.8432 1.00000
25 -6.7816 1.00000
26 -6.4349 1.00000
27 -2.9435 -0.00000
28 -2.8537 -0.00000
29 -0.8196 -0.00000
30 -0.5152 -0.00000
31 -0.2257 -0.00000
32 -0.1911 -0.00000
33 -0.0422 -0.00000
34 0.1109 -0.00000
35 0.1772 -0.00000
36 0.1925 -0.00000
37 0.2695 -0.00000
38 0.2880 -0.00000
39 0.3382 -0.00000
40 0.3802 -0.00000
41 0.4308 -0.00000
42 0.4455 -0.00000
43 0.4780 -0.00000
44 0.5211 -0.00000
45 0.5465 -0.00000
46 0.5664 -0.00000
47 0.6009 -0.00000
48 0.6157 -0.00000
49 0.6419 -0.00000
50 0.6652 -0.00000
51 0.6918 -0.00000
52 0.7191 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.689 27.478 0.000 0.003 0.001 0.000 0.006 0.002
27.478 38.351 0.000 0.004 0.001 0.000 0.008 0.003
0.000 0.000 4.367 0.002 -0.000 8.147 0.004 -0.000
0.003 0.004 0.002 4.369 -0.000 0.004 8.152 -0.000
0.001 0.001 -0.000 -0.000 4.366 -0.000 -0.000 8.145
0.000 0.000 8.147 0.004 -0.000 15.210 0.008 -0.001
0.006 0.008 0.004 8.152 -0.000 0.008 15.218 -0.000
0.002 0.003 -0.000 -0.000 8.145 -0.001 -0.000 15.206
pseudopotential strength for first ion, spin component: 2
19.619 27.381 -0.011 -0.018 -0.001 -0.021 -0.035 -0.001
27.381 38.217 -0.016 -0.026 -0.001 -0.029 -0.048 -0.001
-0.011 -0.016 4.340 -0.005 -0.001 8.098 -0.010 -0.002
-0.018 -0.026 -0.005 4.333 -0.001 -0.010 8.084 -0.002
-0.001 -0.001 -0.001 -0.001 4.342 -0.002 -0.002 8.101
-0.021 -0.029 8.098 -0.010 -0.002 15.118 -0.018 -0.004
-0.035 -0.048 -0.010 8.084 -0.002 -0.018 15.092 -0.003
-0.001 -0.001 -0.002 -0.002 8.101 -0.004 -0.003 15.123
total augmentation occupancy for first ion, spin component: 1
10.202 -5.327 -1.476 -2.618 -0.011 0.533 0.942 -0.004
-5.327 3.107 1.004 1.754 -0.004 -0.319 -0.555 0.008
-1.476 1.004 5.161 -1.086 -0.266 -1.660 0.444 0.119
-2.618 1.754 -1.086 3.351 -0.316 0.444 -0.924 0.118
-0.011 -0.004 -0.266 -0.316 5.334 0.119 0.118 -1.719
0.533 -0.319 -1.660 0.444 0.119 0.563 -0.163 -0.047
0.942 -0.555 0.444 -0.924 0.118 -0.163 0.292 -0.043
-0.004 0.008 0.119 0.118 -1.719 -0.047 -0.043 0.580
total augmentation occupancy for first ion, spin component: 2
0.599 -0.401 -0.011 -0.035 -0.008 -0.012 -0.019 0.001
-0.401 0.369 0.145 0.284 0.022 -0.007 -0.015 -0.002
-0.011 0.145 0.240 0.238 0.014 -0.054 -0.007 0.001
-0.035 0.284 0.238 0.557 0.024 -0.008 -0.060 0.001
-0.008 0.022 0.014 0.024 0.115 0.001 0.000 -0.047
-0.012 -0.007 -0.054 -0.008 0.001 0.017 -0.004 -0.001
-0.019 -0.015 -0.007 -0.060 0.000 -0.004 0.010 -0.001
0.001 -0.002 0.001 0.001 -0.047 -0.001 -0.001 0.018
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1602.96081 1409.02274 245.31199 178.93323 -426.14279 -300.71330
Hartree 2107.11856 1953.18610 1106.34489 100.46993 -337.64651 -241.02836
E(xc) -214.35983 -214.23994 -215.07309 0.33801 -0.04981 0.07101
Local -4265.03464 -3918.36790 -1936.76190 -270.15987 758.48342 537.69073
n-local -86.49058 -90.48041 -95.42796 0.95309 -1.86622 -3.81522
augment 13.42137 14.26689 15.92432 -0.27303 0.44067 1.09255
Kinetic 838.39703 842.54902 875.36493 -10.24766 6.77795 6.59099
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0431387 -3.1193443 -3.3726783 0.0136959 -0.0032855 -0.1115927
in kB -0.4063040 -0.4164786 -0.4503024 0.0018286 -0.0004387 -0.0148993
external PRESSURE = -0.4243617 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.278E+02 -.478E+02 -.133E+03 0.276E+02 0.486E+02 0.133E+03 0.169E+00 -.864E+00 -.472E+00 -.111E-02 0.309E-02 -.158E-02
0.488E+02 0.115E+03 0.106E+02 -.487E+02 -.118E+03 -.921E+01 -.922E-01 0.283E+01 -.140E+01 -.365E-03 -.283E-03 -.990E-04
-.297E+02 -.792E+02 -.282E+02 0.303E+02 0.807E+02 0.284E+02 -.576E+00 -.147E+01 -.210E+00 -.597E-03 -.773E-03 0.257E-03
0.157E+03 0.109E+03 -.768E+02 -.163E+03 -.112E+03 0.788E+02 0.615E+01 0.222E+01 -.202E+01 -.131E-02 0.209E-02 -.134E-02
-.168E+03 -.111E+03 0.624E+02 0.172E+03 0.116E+03 -.649E+02 -.410E+01 -.492E+01 0.246E+01 -.142E-02 0.185E-02 -.145E-02
0.144E+03 -.150E+03 -.171E+02 -.149E+03 0.155E+03 0.186E+02 0.492E+01 -.453E+01 -.155E+01 -.269E-03 0.519E-03 0.347E-05
0.342E+02 0.248E+02 0.392E+02 -.376E+02 -.268E+02 -.435E+02 0.336E+01 0.208E+01 0.424E+01 0.734E-04 0.913E-04 0.229E-03
0.555E+01 -.520E+02 0.264E+02 -.618E+01 0.566E+02 -.292E+02 0.631E+00 -.458E+01 0.287E+01 -.102E-03 0.696E-04 0.375E-04
-.304E+02 -.948E+01 -.465E+02 0.336E+02 0.984E+01 0.511E+02 -.320E+01 -.352E+00 -.459E+01 -.125E-03 -.100E-04 0.332E-04
0.150E+02 0.756E+02 -.284E+02 -.148E+02 -.811E+02 0.300E+02 -.218E+00 0.543E+01 -.169E+01 -.232E-03 0.978E-04 -.470E-04
0.398E+02 -.165E+02 -.648E+02 -.415E+02 0.196E+02 0.691E+02 0.169E+01 -.305E+01 -.432E+01 -.380E-03 0.430E-03 -.230E-03
0.652E+02 0.167E+02 0.377E+02 -.689E+02 -.163E+02 -.418E+02 0.374E+01 -.430E+00 0.413E+01 -.206E-03 0.515E-03 -.196E-03
-.804E+02 0.112E+02 0.168E+02 0.857E+02 -.132E+02 -.177E+02 -.525E+01 0.202E+01 0.836E+00 0.379E-03 0.114E-03 -.382E-03
-.692E+01 -.382E+02 0.674E+02 0.499E+01 0.404E+02 -.721E+02 0.194E+01 -.216E+01 0.481E+01 -.282E-03 0.330E-03 -.342E-03
-.317E+02 -.616E+02 -.376E+02 0.321E+02 0.656E+02 0.413E+02 -.304E+00 -.406E+01 -.378E+01 -.338E-03 0.629E-03 0.115E-03
0.779E+02 0.508E+01 0.533E+01 -.829E+02 -.747E+01 -.571E+01 0.507E+01 0.238E+01 0.379E+00 0.856E-04 0.279E-03 -.117E-03
0.119E+02 -.460E+02 -.629E+02 -.112E+02 0.479E+02 0.682E+02 -.717E+00 -.190E+01 -.522E+01 0.846E-05 0.199E-04 -.234E-03
0.162E+02 -.692E+02 0.398E+02 -.160E+02 0.737E+02 -.433E+02 -.162E+00 -.443E+01 0.354E+01 -.187E-04 -.566E-04 -.651E-04
-.772E+02 0.193E+03 -.280E+02 0.103E+03 -.214E+03 0.191E+02 -.254E+02 0.215E+02 0.886E+01 -.443E-02 -.158E-02 -.558E-02
-.163E+03 0.145E+03 0.189E+02 0.171E+03 -.179E+03 -.219E+02 -.769E+01 0.346E+02 0.302E+01 -.306E-03 -.105E-02 0.752E-02
0.299E+02 -.615E+02 0.159E+03 -.196E+02 0.546E+02 -.189E+03 -.103E+02 0.690E+01 0.300E+02 0.123E-01 0.637E-02 0.113E-02
-----------------------------------------------------------------------------------------------
0.303E+02 -.472E+02 -.399E+02 -.142E-13 -.142E-13 0.853E-13 -.303E+02 0.472E+02 0.399E+02 0.137E-02 0.127E-01 -.235E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.42885 9.64908 10.81528 -0.021014 -0.033009 0.004783
23.59892 9.89182 9.29827 0.004003 -0.017347 -0.027329
24.16093 11.01535 9.66498 0.023041 0.027378 0.008903
4.57538 7.74080 11.46450 0.021438 0.012998 -0.011824
8.71309 10.50719 9.65636 -0.013213 -0.003918 0.018043
4.47149 11.50731 10.20239 0.019769 -0.012751 -0.008368
22.96696 9.51672 8.49662 -0.010351 0.000494 0.015148
24.03701 11.94615 9.08805 -0.001755 -0.013862 0.005723
24.78677 11.09181 10.56164 -0.017058 0.002210 -0.000803
4.61711 6.69230 11.79117 -0.014081 -0.002416 -0.006005
4.24744 8.35896 12.31803 0.004347 0.003854 -0.001911
3.83727 7.83249 10.65023 0.000638 0.001275 0.013700
9.72717 10.11544 9.49507 -0.013860 -0.003509 -0.013252
8.33099 10.93185 8.71368 0.009350 -0.012300 0.014536
8.76234 11.30878 10.41375 0.012317 -0.008330 -0.019772
3.47956 11.03434 10.13093 -0.020761 -0.014797 -0.004019
4.61913 11.87204 11.23175 -0.003662 0.008387 0.027016
4.50433 12.36507 9.51625 -0.010407 0.023631 -0.016446
5.87778 8.10340 11.00789 0.025042 0.017331 -0.005532
7.89135 9.41863 10.09035 0.002835 0.016587 0.016958
5.49158 10.58653 9.81380 0.003382 0.008091 -0.009551
-----------------------------------------------------------------------------------
total drift: -0.000626 0.001812 -0.015604
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.3303074907 eV
energy without entropy= -112.3361053960 energy(sigma->0) = -112.33224013
d Force = 0.2146884E-03[ 0.577E-04, 0.372E-03] d Energy = 0.2095071E-03 0.518E-05
d Force = 0.5585719E-01[ 0.627E-01, 0.490E-01] d Ewald = 0.5586073E-01-0.354E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 178( 1) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) : 0.9475623E-05 (-0.1055714E-02)
number of electron 54.0000037 magnetization 1.9999995
augmentation part 2.4466442 magnetization 0.0648534
free energy = -0.112330294976E+03 energy without entropy= -0.112336092882E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 178( 2) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.2376742E-04 (-0.2522592E-04)
number of electron 54.0000037 magnetization 1.9999995
augmentation part 2.4466857 magnetization 0.0648543
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8918
0.8918
free energy = -0.112330318744E+03 energy without entropy= -0.112336116649E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 178( 3) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1732285E-05 (-0.4507156E-06)
number of electron 54.0000037 magnetization 1.9999995
augmentation part 2.4466857 magnetization 0.0648543
free energy = -0.112330320476E+03 energy without entropy= -0.112336118381E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.0340 2 -59.0268 3 -58.9114 4 -59.7100 5 -59.5933
6 -59.7680 7 -42.8226 8 -42.3518 9 -42.3291 10 -41.9529
11 -42.0219 12 -41.9395 13 -41.8660 14 -41.8015 15 -41.9074
16 -42.0222 17 -42.0766 18 -42.0202 19 -80.5175 20 -80.4715
21 -80.6048
E-fermi : -4.3742 XC(G=0): -0.2815 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.6372 1.00000
2 -25.0564 1.00000
3 -24.9741 1.00000
4 -18.9806 1.00000
5 -17.3236 1.00000
6 -16.8428 1.00000
7 -16.5635 1.00000
8 -14.1422 1.00000
9 -13.2334 1.00000
10 -12.0179 1.00000
11 -11.7302 1.00000
12 -11.2824 1.00000
13 -11.1445 1.00000
14 -10.9305 1.00000
15 -10.8474 1.00000
16 -10.7253 1.00000
17 -10.5963 1.00000
18 -10.4667 1.00000
19 -10.3676 1.00000
20 -8.3978 1.00000
21 -7.7062 1.00000
22 -7.4292 1.00000
23 -7.3035 1.00000
24 -7.0455 1.00000
25 -6.8817 1.00000
26 -6.4994 1.00000
27 -5.4593 1.00000
28 -4.5426 1.00000
29 -1.1044 -0.00000
30 -0.5997 -0.00000
31 -0.3344 -0.00000
32 -0.3181 -0.00000
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51 0.6719 -0.00000
52 0.6800 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5227 1.00000
2 -24.9399 1.00000
3 -24.8677 1.00000
4 -18.5828 1.00000
5 -17.2870 1.00000
6 -16.8127 1.00000
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8 -13.6660 1.00000
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10 -11.9473 1.00000
11 -11.6597 1.00000
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13 -10.9664 1.00000
14 -10.8983 1.00000
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18 -10.3419 1.00000
19 -10.1464 1.00000
20 -8.1033 1.00000
21 -7.6232 1.00000
22 -7.2923 1.00000
23 -7.2003 1.00000
24 -6.8433 1.00000
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48 0.6138 -0.00000
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50 0.6654 -0.00000
51 0.6910 -0.00000
52 0.7189 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.689 27.477 0.000 0.003 0.001 0.000 0.006 0.002
27.477 38.351 0.000 0.004 0.001 0.000 0.008 0.003
0.000 0.000 4.367 0.002 -0.000 8.147 0.004 -0.000
0.003 0.004 0.002 4.369 -0.000 0.004 8.152 -0.000
0.001 0.001 -0.000 -0.000 4.366 -0.000 -0.000 8.145
0.000 0.000 8.147 0.004 -0.000 15.210 0.008 -0.001
0.006 0.008 0.004 8.152 -0.000 0.008 15.218 -0.000
0.002 0.003 -0.000 -0.000 8.145 -0.001 -0.000 15.206
pseudopotential strength for first ion, spin component: 2
19.619 27.381 -0.011 -0.018 -0.001 -0.021 -0.035 -0.001
27.381 38.217 -0.016 -0.026 -0.001 -0.029 -0.048 -0.001
-0.011 -0.016 4.340 -0.005 -0.001 8.098 -0.010 -0.002
-0.018 -0.026 -0.005 4.333 -0.001 -0.010 8.084 -0.002
-0.001 -0.001 -0.001 -0.001 4.342 -0.002 -0.002 8.101
-0.021 -0.029 8.098 -0.010 -0.002 15.118 -0.018 -0.004
-0.035 -0.048 -0.010 8.084 -0.002 -0.018 15.092 -0.003
-0.001 -0.001 -0.002 -0.002 8.101 -0.004 -0.003 15.123
total augmentation occupancy for first ion, spin component: 1
10.201 -5.327 -1.473 -2.620 -0.009 0.532 0.943 -0.005
-5.327 3.107 1.002 1.755 -0.005 -0.318 -0.555 0.008
-1.473 1.002 5.160 -1.086 -0.267 -1.659 0.444 0.119
-2.620 1.755 -1.086 3.351 -0.315 0.443 -0.924 0.118
-0.009 -0.005 -0.267 -0.315 5.335 0.119 0.118 -1.719
0.532 -0.318 -1.659 0.443 0.119 0.562 -0.162 -0.047
0.943 -0.555 0.444 -0.924 0.118 -0.162 0.292 -0.043
-0.005 0.008 0.119 0.118 -1.719 -0.047 -0.043 0.580
total augmentation occupancy for first ion, spin component: 2
0.599 -0.401 -0.010 -0.035 -0.008 -0.012 -0.019 0.001
-0.401 0.369 0.145 0.284 0.022 -0.007 -0.015 -0.002
-0.010 0.145 0.240 0.238 0.014 -0.054 -0.007 0.001
-0.035 0.284 0.238 0.557 0.024 -0.008 -0.060 0.001
-0.008 0.022 0.014 0.024 0.115 0.001 0.000 -0.047
-0.012 -0.007 -0.054 -0.008 0.001 0.017 -0.004 -0.001
-0.019 -0.015 -0.007 -0.060 0.000 -0.004 0.010 -0.001
0.001 -0.002 0.001 0.001 -0.047 -0.001 -0.001 0.018
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1603.04302 1408.96882 245.27195 178.89121 -426.17234 -300.73457
Hartree 2107.17784 1953.18847 1106.29218 100.48349 -337.65861 -241.04825
E(xc) -214.35853 -214.23838 -215.07176 0.33801 -0.05002 0.07079
Local -4265.17279 -3918.32442 -1936.66551 -270.13743 758.52159 537.72977
n-local -86.48472 -90.48068 -95.42335 0.94789 -1.86796 -3.81582
augment 13.42042 14.26696 15.92340 -0.27229 0.44114 1.09306
Kinetic 838.38966 842.54230 875.35732 -10.23593 6.78525 6.59840
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0409517 -3.1327885 -3.3716251 0.0149425 -0.0009477 -0.1066228
in kB -0.4060120 -0.4182736 -0.4501618 0.0019950 -0.0001265 -0.0142357
external PRESSURE = -0.4248158 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.278E+02 -.477E+02 -.133E+03 0.276E+02 0.485E+02 0.133E+03 0.165E+00 -.875E+00 -.463E+00 -.204E-02 0.660E-03 0.107E-03
0.488E+02 0.115E+03 0.106E+02 -.487E+02 -.118E+03 -.919E+01 -.915E-01 0.283E+01 -.140E+01 -.122E-02 0.154E-03 0.890E-03
-.297E+02 -.792E+02 -.282E+02 0.303E+02 0.807E+02 0.284E+02 -.572E+00 -.147E+01 -.207E+00 -.107E-02 0.560E-03 0.315E-04
0.157E+03 0.109E+03 -.768E+02 -.163E+03 -.112E+03 0.788E+02 0.615E+01 0.222E+01 -.202E+01 0.153E-02 0.353E-03 0.122E-04
-.168E+03 -.111E+03 0.624E+02 0.172E+03 0.116E+03 -.649E+02 -.410E+01 -.492E+01 0.247E+01 0.301E-02 0.159E-02 -.324E-03
0.145E+03 -.150E+03 -.171E+02 -.149E+03 0.155E+03 0.186E+02 0.492E+01 -.453E+01 -.155E+01 -.368E-02 0.302E-02 -.715E-03
0.343E+02 0.247E+02 0.392E+02 -.376E+02 -.268E+02 -.435E+02 0.337E+01 0.208E+01 0.424E+01 -.254E-03 0.465E-04 -.398E-04
0.554E+01 -.520E+02 0.264E+02 -.618E+01 0.566E+02 -.292E+02 0.630E+00 -.458E+01 0.287E+01 -.134E-03 -.415E-05 0.391E-04
-.304E+02 -.949E+01 -.465E+02 0.335E+02 0.985E+01 0.511E+02 -.319E+01 -.353E+00 -.459E+01 -.208E-04 0.948E-04 0.757E-04
0.150E+02 0.756E+02 -.283E+02 -.148E+02 -.811E+02 0.300E+02 -.218E+00 0.543E+01 -.169E+01 0.396E-03 -.140E-03 0.305E-03
0.398E+02 -.165E+02 -.648E+02 -.415E+02 0.196E+02 0.691E+02 0.169E+01 -.305E+01 -.432E+01 0.133E-04 0.328E-03 0.105E-03
0.652E+02 0.167E+02 0.377E+02 -.689E+02 -.163E+02 -.418E+02 0.374E+01 -.432E+00 0.413E+01 0.157E-04 -.301E-04 -.462E-03
-.804E+02 0.111E+02 0.169E+02 0.856E+02 -.132E+02 -.177E+02 -.525E+01 0.202E+01 0.839E+00 -.213E-04 0.213E-03 0.294E-03
-.689E+01 -.382E+02 0.674E+02 0.495E+01 0.404E+02 -.721E+02 0.195E+01 -.216E+01 0.480E+01 0.108E-02 0.297E-03 -.193E-03
-.317E+02 -.616E+02 -.375E+02 0.321E+02 0.656E+02 0.413E+02 -.304E+00 -.406E+01 -.378E+01 0.343E-03 -.961E-04 -.283E-03
0.779E+02 0.510E+01 0.533E+01 -.829E+02 -.750E+01 -.572E+01 0.507E+01 0.238E+01 0.380E+00 -.520E-03 0.121E-02 -.908E-04
0.119E+02 -.460E+02 -.629E+02 -.112E+02 0.479E+02 0.682E+02 -.716E+00 -.190E+01 -.522E+01 -.742E-03 0.464E-03 -.455E-03
0.162E+02 -.692E+02 0.398E+02 -.160E+02 0.737E+02 -.433E+02 -.160E+00 -.443E+01 0.354E+01 -.665E-03 0.163E-05 0.322E-03
-.771E+02 0.193E+03 -.279E+02 0.103E+03 -.214E+03 0.190E+02 -.254E+02 0.215E+02 0.888E+01 0.346E-02 0.714E-02 0.488E-02
-.163E+03 0.145E+03 0.188E+02 0.171E+03 -.180E+03 -.217E+02 -.772E+01 0.346E+02 0.301E+01 -.501E-02 0.889E-02 -.147E-01
0.299E+02 -.617E+02 0.159E+03 -.195E+02 0.548E+02 -.189E+03 -.103E+02 0.688E+01 0.300E+02 -.231E-01 -.233E-02 -.282E-02
-----------------------------------------------------------------------------------------------
0.304E+02 -.472E+02 -.399E+02 -.711E-14 0.142E-13 0.000E+00 -.303E+02 0.472E+02 0.399E+02 -.287E-01 0.224E-01 -.130E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.42910 9.64908 10.81545 -0.023916 -0.040783 0.007437
23.59907 9.89158 9.29824 0.007542 -0.011623 -0.022203
24.16090 11.01520 9.66489 0.025488 0.031956 0.011678
4.57513 7.74091 11.46448 0.022270 0.017409 -0.013381
8.71298 10.50720 9.65631 -0.017919 -0.002336 0.018936
4.47174 11.50716 10.20240 0.024806 -0.013884 -0.010826
22.96698 9.51684 8.49689 -0.014977 -0.003803 0.008317
24.03702 11.94629 9.08814 -0.002180 -0.018399 0.006754
24.78663 11.09185 10.56173 -0.018105 0.001222 -0.003323
4.61669 6.69238 11.79084 -0.014525 -0.004358 -0.005245
4.24747 8.35901 12.31818 0.004518 0.003189 -0.002598
3.83696 7.83303 10.65023 0.001039 0.000721 0.015239
9.72708 10.11585 9.49444 -0.012993 -0.004827 -0.013247
8.33002 10.93166 8.71380 0.010628 -0.013072 0.016515
8.76233 11.30895 10.41372 0.012225 -0.010857 -0.022108
3.48014 11.03379 10.13085 -0.022995 -0.016719 -0.004335
4.61918 11.87194 11.23172 -0.003207 0.008495 0.028222
4.50425 12.36493 9.51625 -0.009860 0.023181 -0.016511
5.87758 8.10325 11.00765 0.027027 0.021230 -0.004837
7.89169 9.41833 10.09093 0.006678 0.021288 0.015471
5.49247 10.58682 9.81386 -0.001543 0.011969 -0.009956
-----------------------------------------------------------------------------------
total drift: -0.000723 0.002415 -0.014487
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.3303204760 eV
energy without entropy= -112.3361183814 energy(sigma->0) = -112.33225311
d Force = 0.4887958E-05[-0.827E-06, 0.106E-04] d Energy = 0.1298535E-04-0.810E-05
d Force = 0.1174631E-01[ 0.120E-01, 0.115E-01] d Ewald = 0.1174633E-01-0.221E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 179( 1) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.7943652E-04 (-0.4304287E-02)
number of electron 54.0000042 magnetization 1.9999995
augmentation part 2.4463942 magnetization 0.0648471
free energy = -0.112330398180E+03 energy without entropy= -0.112336196086E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 179( 2) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.7174225E-04 (-0.9331864E-04)
number of electron 54.0000042 magnetization 1.9999995
augmentation part 2.4466721 magnetization 0.0648318
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9003
0.9003
free energy = -0.112330469923E+03 energy without entropy= -0.112336267828E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 179( 3) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) : 0.2547173E-05 (-0.2095415E-05)
number of electron 54.0000042 magnetization 1.9999995
augmentation part 2.4466721 magnetization 0.0648318
free energy = -0.112330467375E+03 energy without entropy= -0.112336265281E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.0340 2 -59.0278 3 -58.9118 4 -59.7110 5 -59.5926
6 -59.7682 7 -42.8289 8 -42.3537 9 -42.3317 10 -41.9509
11 -42.0213 12 -41.9404 13 -41.8646 14 -41.8008 15 -41.9088
16 -42.0185 17 -42.0726 18 -42.0163 19 -80.5202 20 -80.4717
21 -80.6058
E-fermi : -4.3737 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 -25.6388 1.00000
2 -25.0580 1.00000
3 -24.9748 1.00000
4 -18.9775 1.00000
5 -17.3230 1.00000
6 -16.8413 1.00000
7 -16.5637 1.00000
8 -14.1472 1.00000
9 -13.2339 1.00000
10 -12.0188 1.00000
11 -11.7304 1.00000
12 -11.2824 1.00000
13 -11.1443 1.00000
14 -10.9297 1.00000
15 -10.8470 1.00000
16 -10.7244 1.00000
17 -10.5952 1.00000
18 -10.4669 1.00000
19 -10.3674 1.00000
20 -8.3978 1.00000
21 -7.7066 1.00000
22 -7.4296 1.00000
23 -7.3052 1.00000
24 -7.0431 1.00000
25 -6.8810 1.00000
26 -6.5009 1.00000
27 -5.4623 1.00000
28 -4.5421 1.00000
29 -1.1084 -0.00000
30 -0.5999 -0.00000
31 -0.3349 -0.00000
32 -0.3182 -0.00000
33 -0.0816 -0.00000
34 0.0206 -0.00000
35 0.0812 -0.00000
36 0.1646 -0.00000
37 0.2056 -0.00000
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40 0.3230 -0.00000
41 0.3407 -0.00000
42 0.3959 -0.00000
43 0.4061 -0.00000
44 0.4843 -0.00000
45 0.5047 -0.00000
46 0.5152 -0.00000
47 0.5627 -0.00000
48 0.5795 -0.00000
49 0.6010 -0.00000
50 0.6274 -0.00000
51 0.6705 -0.00000
52 0.6783 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5243 1.00000
2 -24.9416 1.00000
3 -24.8684 1.00000
4 -18.5797 1.00000
5 -17.2864 1.00000
6 -16.8111 1.00000
7 -16.5364 1.00000
8 -13.6709 1.00000
9 -13.1127 1.00000
10 -11.9482 1.00000
11 -11.6599 1.00000
12 -11.0475 1.00000
13 -10.9665 1.00000
14 -10.8976 1.00000
15 -10.8066 1.00000
16 -10.7053 1.00000
17 -10.5706 1.00000
18 -10.3418 1.00000
19 -10.1474 1.00000
20 -8.1038 1.00000
21 -7.6233 1.00000
22 -7.2924 1.00000
23 -7.2024 1.00000
24 -6.8408 1.00000
25 -6.7810 1.00000
26 -6.4364 1.00000
27 -2.9458 -0.00000
28 -2.8531 -0.00000
29 -0.8235 -0.00000
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36 0.1903 -0.00000
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48 0.6134 -0.00000
49 0.6454 -0.00000
50 0.6684 -0.00000
51 0.6905 -0.00000
52 0.7212 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.689 27.478 0.000 0.003 0.001 0.000 0.006 0.002
27.478 38.351 0.000 0.004 0.001 0.000 0.008 0.003
0.000 0.000 4.367 0.002 -0.000 8.147 0.004 -0.000
0.003 0.004 0.002 4.369 -0.000 0.004 8.152 -0.000
0.001 0.001 -0.000 -0.000 4.366 -0.000 -0.000 8.145
0.000 0.000 8.147 0.004 -0.000 15.210 0.008 -0.001
0.006 0.008 0.004 8.152 -0.000 0.008 15.218 -0.000
0.002 0.003 -0.000 -0.000 8.145 -0.001 -0.000 15.206
pseudopotential strength for first ion, spin component: 2
19.619 27.381 -0.011 -0.018 -0.001 -0.021 -0.035 -0.001
27.381 38.218 -0.016 -0.026 -0.001 -0.029 -0.048 -0.001
-0.011 -0.016 4.340 -0.005 -0.001 8.098 -0.010 -0.002
-0.018 -0.026 -0.005 4.333 -0.001 -0.010 8.084 -0.002
-0.001 -0.001 -0.001 -0.001 4.342 -0.002 -0.002 8.101
-0.021 -0.029 8.098 -0.010 -0.002 15.118 -0.018 -0.004
-0.035 -0.048 -0.010 8.084 -0.002 -0.018 15.092 -0.003
-0.001 -0.001 -0.002 -0.002 8.101 -0.004 -0.003 15.123
total augmentation occupancy for first ion, spin component: 1
10.204 -5.329 -1.476 -2.619 -0.009 0.533 0.942 -0.005
-5.329 3.108 1.004 1.755 -0.005 -0.319 -0.555 0.008
-1.476 1.004 5.166 -1.087 -0.264 -1.661 0.444 0.118
-2.619 1.755 -1.087 3.350 -0.315 0.444 -0.924 0.118
-0.009 -0.005 -0.264 -0.315 5.334 0.118 0.118 -1.719
0.533 -0.319 -1.661 0.444 0.118 0.563 -0.163 -0.046
0.942 -0.555 0.444 -0.924 0.118 -0.163 0.292 -0.043
-0.005 0.008 0.118 0.118 -1.719 -0.046 -0.043 0.580
total augmentation occupancy for first ion, spin component: 2
0.600 -0.402 -0.011 -0.035 -0.008 -0.012 -0.019 0.001
-0.402 0.369 0.145 0.285 0.022 -0.007 -0.015 -0.002
-0.011 0.145 0.239 0.237 0.014 -0.054 -0.007 0.001
-0.035 0.285 0.237 0.557 0.024 -0.008 -0.061 0.001
-0.008 0.022 0.014 0.024 0.115 0.001 0.000 -0.047
-0.012 -0.007 -0.054 -0.008 0.001 0.017 -0.004 -0.001
-0.019 -0.015 -0.007 -0.061 0.000 -0.004 0.010 -0.001
0.001 -0.002 0.001 0.001 -0.047 -0.001 -0.001 0.018
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1603.22644 1409.03537 245.19363 178.91077 -426.37773 -300.79145
Hartree 2107.36225 1953.22190 1106.23036 100.53964 -337.73467 -241.04563
E(xc) -214.35607 -214.23680 -215.06972 0.33736 -0.05047 0.07020
Local -4265.53854 -3918.44595 -1936.51596 -270.23668 758.77731 537.77172
n-local -86.48126 -90.46652 -95.41706 0.95367 -1.87241 -3.82006
augment 13.42136 14.26809 15.92382 -0.27177 0.44313 1.09434
Kinetic 838.37017 842.52414 875.34663 -10.22880 6.81017 6.62822
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0515030 -3.1556136 -3.3641503 0.0041792 -0.0046717 -0.0926641
in kB -0.4074207 -0.4213210 -0.4491638 0.0005580 -0.0006237 -0.0123720
external PRESSURE = -0.4259685 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.277E+02 -.477E+02 -.133E+03 0.275E+02 0.485E+02 0.133E+03 0.172E+00 -.852E+00 -.468E+00 -.414E-02 -.138E-02 0.134E-03
0.486E+02 0.115E+03 0.105E+02 -.485E+02 -.118E+03 -.915E+01 -.869E-01 0.284E+01 -.139E+01 -.265E-03 0.539E-02 0.453E-02
-.296E+02 -.791E+02 -.281E+02 0.302E+02 0.806E+02 0.283E+02 -.576E+00 -.148E+01 -.214E+00 -.494E-02 -.349E-02 -.969E-03
0.157E+03 0.109E+03 -.768E+02 -.163E+03 -.112E+03 0.788E+02 0.615E+01 0.222E+01 -.202E+01 0.259E-02 -.399E-02 0.139E-02
-.168E+03 -.111E+03 0.625E+02 0.172E+03 0.116E+03 -.650E+02 -.409E+01 -.493E+01 0.247E+01 0.633E-02 -.255E-04 -.390E-03
0.145E+03 -.150E+03 -.170E+02 -.150E+03 0.155E+03 0.186E+02 0.492E+01 -.452E+01 -.155E+01 -.815E-02 0.511E-02 0.382E-03
0.343E+02 0.247E+02 0.392E+02 -.377E+02 -.268E+02 -.435E+02 0.338E+01 0.208E+01 0.425E+01 -.588E-03 0.142E-03 -.262E-03
0.556E+01 -.520E+02 0.264E+02 -.619E+01 0.566E+02 -.292E+02 0.632E+00 -.458E+01 0.287E+01 -.432E-03 0.128E-04 -.141E-03
-.303E+02 -.950E+01 -.466E+02 0.335E+02 0.985E+01 0.512E+02 -.319E+01 -.353E+00 -.460E+01 0.184E-04 -.982E-04 0.280E-03
0.150E+02 0.756E+02 -.283E+02 -.148E+02 -.811E+02 0.300E+02 -.213E+00 0.543E+01 -.168E+01 0.847E-03 0.511E-03 0.353E-03
0.398E+02 -.165E+02 -.648E+02 -.414E+02 0.195E+02 0.691E+02 0.168E+01 -.305E+01 -.432E+01 0.126E-03 -.807E-03 -.200E-03
0.652E+02 0.167E+02 0.376E+02 -.689E+02 -.162E+02 -.417E+02 0.375E+01 -.435E+00 0.412E+01 0.600E-03 -.100E-02 -.225E-03
-.804E+02 0.111E+02 0.170E+02 0.856E+02 -.131E+02 -.178E+02 -.525E+01 0.201E+01 0.847E+00 0.480E-03 -.181E-03 0.701E-03
-.684E+01 -.382E+02 0.674E+02 0.489E+01 0.403E+02 -.722E+02 0.195E+01 -.216E+01 0.480E+01 0.190E-02 0.528E-03 -.114E-02
-.318E+02 -.616E+02 -.375E+02 0.321E+02 0.656E+02 0.413E+02 -.307E+00 -.406E+01 -.378E+01 0.727E-03 0.128E-03 0.383E-03
0.778E+02 0.514E+01 0.535E+01 -.829E+02 -.753E+01 -.573E+01 0.506E+01 0.238E+01 0.379E+00 0.524E-04 0.236E-02 0.235E-03
0.119E+02 -.460E+02 -.629E+02 -.112E+02 0.479E+02 0.681E+02 -.710E+00 -.190E+01 -.521E+01 -.158E-02 0.132E-03 -.184E-02
0.163E+02 -.692E+02 0.398E+02 -.161E+02 0.736E+02 -.433E+02 -.154E+00 -.443E+01 0.354E+01 -.123E-02 -.102E-02 0.146E-02
-.770E+02 0.193E+03 -.278E+02 0.102E+03 -.215E+03 0.189E+02 -.253E+02 0.215E+02 0.889E+01 -.616E-02 -.708E-02 0.117E-01
-.164E+03 0.145E+03 0.184E+02 0.171E+03 -.180E+03 -.214E+02 -.775E+01 0.346E+02 0.296E+01 -.177E-01 0.478E-02 -.292E-01
0.297E+02 -.619E+02 0.159E+03 -.193E+02 0.551E+02 -.189E+03 -.104E+02 0.683E+01 0.300E+02 -.424E-01 -.153E-01 0.341E-03
-----------------------------------------------------------------------------------------------
0.304E+02 -.472E+02 -.399E+02 -.213E-13 0.711E-14 -.853E-13 -.304E+02 0.472E+02 0.399E+02 -.739E-01 -.153E-01 -.125E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.42929 9.64858 10.81586 -0.017303 -0.027880 0.004900
23.59946 9.89097 9.29790 0.034071 0.030691 0.004445
24.16117 11.01533 9.66486 0.004787 -0.004641 -0.001222
4.57492 7.74133 11.46426 0.021037 0.013395 -0.009771
8.71255 10.50721 9.65646 -0.014507 -0.004250 0.011423
4.47255 11.50669 10.20228 0.013356 -0.002465 -0.006868
22.96684 9.51701 8.49752 -0.026069 -0.012974 -0.009912
24.03700 11.94633 9.08840 -0.003103 -0.015365 0.003558
24.78612 11.09195 10.56186 -0.011030 0.001195 0.002902
4.61571 6.69247 11.79014 -0.011945 -0.000350 -0.006313
4.24759 8.35916 12.31844 0.007762 0.002358 -0.005097
3.83640 7.83407 10.65043 0.002503 0.001991 0.013408
9.72675 10.11656 9.49307 -0.014747 -0.005513 -0.011007
8.32832 10.93114 8.71423 0.010184 -0.012323 0.017301
8.76246 11.30914 10.41337 0.012109 -0.008204 -0.018320
3.48094 11.03253 10.13065 -0.014000 -0.014074 -0.004096
4.61924 11.87184 11.23202 -0.002814 0.004232 0.017815
4.50397 12.36496 9.51603 -0.008078 0.013621 -0.009633
5.87755 8.10325 11.00714 0.015359 0.009492 -0.000452
7.89243 9.41802 10.09222 0.004864 0.021361 0.015987
5.49415 10.58753 9.81385 -0.002433 0.009702 -0.009047
-----------------------------------------------------------------------------------
total drift: -0.005806 0.002388 -0.015239
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.3304673754 eV
energy without entropy= -112.3362652807 energy(sigma->0) = -112.33240001
d Force = 0.1512480E-03[ 0.108E-03, 0.195E-03] d Energy = 0.1468993E-03 0.435E-05
d Force =-0.1716612E+00[-0.171E+00,-0.173E+00] d Ewald =-0.1716612E+00-0.220E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000147 1 .order -0.000151 -0.000195 -0.000108
(g-gl).g = 0.734E-03 g.g = 0.744E-03 gl.gl = 0.157E-02
g(Force) = 0.744E-03 g(Stress)= 0.000E+00 ortho =-0.129E-04
gamma = 0.46659
trial = 0.26378
opt step = 0.59202 (harmonic = 0.59202) maximal distance =0.00378638
next E = -112.330539 (d E = -0.00022)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 180( 1) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.5024545E-04 (-0.6623088E-02)
number of electron 54.0000047 magnetization 1.9999995
augmentation part 2.4462032 magnetization 0.0648296
free energy = -0.112330419677E+03 energy without entropy= -0.112336217582E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 180( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1070747E-03 (-0.1405815E-03)
number of electron 54.0000047 magnetization 1.9999995
augmentation part 2.4465673 magnetization 0.0648073
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9211
0.9211
free energy = -0.112330526752E+03 energy without entropy= -0.112336324657E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 180( 3) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.2444961E-05 (-0.3134833E-05)
number of electron 54.0000047 magnetization 1.9999995
augmentation part 2.4465673 magnetization 0.0648073
free energy = -0.112330524307E+03 energy without entropy= -0.112336322212E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.0338 2 -59.0290 3 -58.9124 4 -59.7134 5 -59.5911
6 -59.7694 7 -42.8360 8 -42.3557 9 -42.3344 10 -41.9503
11 -42.0215 12 -41.9423 13 -41.8628 14 -41.7993 15 -41.9097
16 -42.0143 17 -42.0675 18 -42.0114 19 -80.5239 20 -80.4714
21 -80.6067
E-fermi : -4.3730 XC(G=0): -0.2778 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.6407 1.00000
2 -25.0603 1.00000
3 -24.9756 1.00000
4 -18.9740 1.00000
5 -17.3225 1.00000
6 -16.8396 1.00000
7 -16.5641 1.00000
8 -14.1530 1.00000
9 -13.2347 1.00000
10 -12.0200 1.00000
11 -11.7307 1.00000
12 -11.2825 1.00000
13 -11.1442 1.00000
14 -10.9288 1.00000
15 -10.8468 1.00000
16 -10.7239 1.00000
17 -10.5936 1.00000
18 -10.4669 1.00000
19 -10.3673 1.00000
20 -8.3981 1.00000
21 -7.7072 1.00000
22 -7.4302 1.00000
23 -7.3074 1.00000
24 -7.0402 1.00000
25 -6.8800 1.00000
26 -6.5029 1.00000
27 -5.4660 1.00000
28 -4.5414 1.00000
29 -1.1133 -0.00000
30 -0.5991 -0.00000
31 -0.3347 -0.00000
32 -0.3172 -0.00000
33 -0.0806 -0.00000
34 0.0220 -0.00000
35 0.0849 -0.00000
36 0.1634 -0.00000
37 0.2083 -0.00000
38 0.2278 -0.00000
39 0.2852 -0.00000
40 0.3236 -0.00000
41 0.3410 -0.00000
42 0.3946 -0.00000
43 0.4064 -0.00000
44 0.4889 -0.00000
45 0.5064 -0.00000
46 0.5145 -0.00000
47 0.5612 -0.00000
48 0.5821 -0.00000
49 0.5960 -0.00000
50 0.6336 -0.00000
51 0.6691 -0.00000
52 0.6814 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5262 1.00000
2 -24.9439 1.00000
3 -24.8692 1.00000
4 -18.5762 1.00000
5 -17.2859 1.00000
6 -16.8094 1.00000
7 -16.5368 1.00000
8 -13.6765 1.00000
9 -13.1135 1.00000
10 -11.9494 1.00000
11 -11.6601 1.00000
12 -11.0472 1.00000
13 -10.9666 1.00000
14 -10.8966 1.00000
15 -10.8065 1.00000
16 -10.7048 1.00000
17 -10.5690 1.00000
18 -10.3418 1.00000
19 -10.1485 1.00000
20 -8.1046 1.00000
21 -7.6236 1.00000
22 -7.2927 1.00000
23 -7.2051 1.00000
24 -6.8378 1.00000
25 -6.7803 1.00000
26 -6.4384 1.00000
27 -2.9472 -0.00000
28 -2.8519 -0.00000
29 -0.8281 -0.00000
30 -0.5122 -0.00000
31 -0.2233 -0.00000
32 -0.1844 -0.00000
33 -0.0370 -0.00000
34 0.1142 -0.00000
35 0.1800 -0.00000
36 0.1933 -0.00000
37 0.2758 -0.00000
38 0.2947 -0.00000
39 0.3465 -0.00000
40 0.3853 -0.00000
41 0.4393 -0.00000
42 0.4494 -0.00000
43 0.4787 -0.00000
44 0.5249 -0.00000
45 0.5504 -0.00000
46 0.5678 -0.00000
47 0.6043 -0.00000
48 0.6180 -0.00000
49 0.6534 -0.00000
50 0.6750 -0.00000
51 0.6926 -0.00000
52 0.7267 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.689 27.478 0.000 0.003 0.001 0.000 0.006 0.002
27.478 38.351 0.000 0.004 0.001 0.000 0.008 0.003
0.000 0.000 4.367 0.002 -0.000 8.147 0.004 -0.000
0.003 0.004 0.002 4.370 -0.000 0.004 8.152 -0.000
0.001 0.001 -0.000 -0.000 4.366 -0.000 -0.000 8.145
0.000 0.000 8.147 0.004 -0.000 15.210 0.008 -0.001
0.006 0.008 0.004 8.152 -0.000 0.008 15.218 -0.000
0.002 0.003 -0.000 -0.000 8.145 -0.001 -0.000 15.206
pseudopotential strength for first ion, spin component: 2
19.620 27.381 -0.011 -0.018 -0.001 -0.021 -0.035 -0.001
27.381 38.218 -0.016 -0.026 -0.001 -0.029 -0.048 -0.002
-0.011 -0.016 4.340 -0.005 -0.001 8.098 -0.010 -0.002
-0.018 -0.026 -0.005 4.333 -0.001 -0.010 8.084 -0.002
-0.001 -0.001 -0.001 -0.001 4.342 -0.002 -0.002 8.101
-0.021 -0.029 8.098 -0.010 -0.002 15.118 -0.018 -0.004
-0.035 -0.048 -0.010 8.084 -0.002 -0.018 15.092 -0.003
-0.001 -0.002 -0.002 -0.002 8.101 -0.004 -0.003 15.123
total augmentation occupancy for first ion, spin component: 1
10.210 -5.332 -1.481 -2.618 -0.008 0.535 0.942 -0.005
-5.332 3.110 1.006 1.754 -0.006 -0.320 -0.555 0.009
-1.481 1.006 5.175 -1.088 -0.259 -1.665 0.444 0.116
-2.618 1.754 -1.088 3.349 -0.315 0.444 -0.924 0.118
-0.008 -0.006 -0.259 -0.315 5.334 0.116 0.118 -1.719
0.535 -0.320 -1.665 0.444 0.116 0.565 -0.163 -0.046
0.942 -0.555 0.444 -0.924 0.118 -0.163 0.292 -0.043
-0.005 0.009 0.116 0.118 -1.719 -0.046 -0.043 0.580
total augmentation occupancy for first ion, spin component: 2
0.600 -0.402 -0.011 -0.035 -0.008 -0.012 -0.019 0.001
-0.402 0.369 0.145 0.285 0.022 -0.007 -0.015 -0.002
-0.011 0.145 0.239 0.237 0.014 -0.054 -0.007 0.001
-0.035 0.285 0.237 0.557 0.023 -0.008 -0.061 0.001
-0.008 0.022 0.014 0.023 0.114 0.001 0.000 -0.047
-0.012 -0.007 -0.054 -0.008 0.001 0.017 -0.004 -0.001
-0.019 -0.015 -0.007 -0.061 0.000 -0.004 0.010 -0.001
0.001 -0.002 0.001 0.001 -0.047 -0.001 -0.001 0.018
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1603.45429 1409.11584 245.09626 178.93594 -426.63275 -300.86095
Hartree 2107.58812 1953.26332 1106.15229 100.60626 -337.82847 -241.04191
E(xc) -214.35293 -214.23470 -215.06706 0.33651 -0.05100 0.06950
Local -4265.99112 -3918.59690 -1936.33160 -270.35717 759.09296 537.82203
n-local -86.47938 -90.45161 -95.41339 0.96213 -1.87771 -3.82563
augment 13.42184 14.26885 15.92358 -0.27108 0.44554 1.09585
Kinetic 838.34570 842.50182 875.33423 -10.21945 6.84027 6.66543
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0693382 -3.1892239 -3.3615503 -0.0068580 -0.0111590 -0.0756712
in kB -0.4098020 -0.4258085 -0.4488166 -0.0009156 -0.0014899 -0.0101032
external PRESSURE = -0.4281424 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.276E+02 -.476E+02 -.133E+03 0.275E+02 0.484E+02 0.133E+03 0.181E+00 -.824E+00 -.474E+00 -.504E-02 -.267E-02 0.327E-03
0.484E+02 0.115E+03 0.105E+02 -.483E+02 -.118E+03 -.910E+01 -.801E-01 0.286E+01 -.137E+01 -.566E-03 0.613E-02 0.529E-02
-.296E+02 -.790E+02 -.280E+02 0.301E+02 0.804E+02 0.282E+02 -.581E+00 -.150E+01 -.222E+00 -.583E-02 -.382E-02 -.105E-02
0.157E+03 0.109E+03 -.768E+02 -.163E+03 -.111E+03 0.788E+02 0.615E+01 0.221E+01 -.202E+01 0.273E-02 -.540E-02 0.176E-02
-.168E+03 -.111E+03 0.626E+02 0.172E+03 0.116E+03 -.651E+02 -.408E+01 -.493E+01 0.247E+01 0.729E-02 -.714E-03 -.152E-03
0.145E+03 -.150E+03 -.170E+02 -.150E+03 0.155E+03 0.186E+02 0.492E+01 -.451E+01 -.155E+01 -.935E-02 0.517E-02 0.497E-03
0.344E+02 0.247E+02 0.392E+02 -.378E+02 -.268E+02 -.435E+02 0.339E+01 0.208E+01 0.425E+01 -.737E-03 0.135E-03 -.340E-03
0.558E+01 -.520E+02 0.264E+02 -.622E+01 0.566E+02 -.292E+02 0.634E+00 -.458E+01 0.287E+01 -.520E-03 0.665E-04 -.167E-03
-.303E+02 -.950E+01 -.466E+02 0.335E+02 0.986E+01 0.512E+02 -.319E+01 -.354E+00 -.460E+01 0.455E-04 -.831E-04 0.375E-03
0.151E+02 0.756E+02 -.283E+02 -.149E+02 -.811E+02 0.299E+02 -.207E+00 0.543E+01 -.168E+01 0.101E-02 0.526E-03 0.447E-03
0.397E+02 -.165E+02 -.648E+02 -.414E+02 0.195E+02 0.691E+02 0.168E+01 -.305E+01 -.432E+01 0.123E-03 -.116E-02 -.233E-03
0.652E+02 0.166E+02 0.376E+02 -.690E+02 -.162E+02 -.417E+02 0.375E+01 -.438E+00 0.412E+01 0.730E-03 -.138E-02 -.245E-03
-.804E+02 0.110E+02 0.171E+02 0.856E+02 -.131E+02 -.179E+02 -.524E+01 0.201E+01 0.857E+00 0.421E-03 -.307E-03 0.920E-03
-.677E+01 -.382E+02 0.674E+02 0.482E+01 0.403E+02 -.722E+02 0.196E+01 -.216E+01 0.480E+01 0.236E-02 0.465E-03 -.125E-02
-.318E+02 -.616E+02 -.375E+02 0.321E+02 0.657E+02 0.413E+02 -.311E+00 -.406E+01 -.378E+01 0.824E-03 -.669E-04 0.442E-03
0.778E+02 0.518E+01 0.536E+01 -.829E+02 -.757E+01 -.575E+01 0.505E+01 0.238E+01 0.379E+00 -.137E-03 0.251E-02 0.297E-03
0.120E+02 -.460E+02 -.629E+02 -.113E+02 0.479E+02 0.681E+02 -.704E+00 -.190E+01 -.521E+01 -.180E-02 0.498E-04 -.194E-02
0.163E+02 -.692E+02 0.397E+02 -.162E+02 0.736E+02 -.433E+02 -.146E+00 -.442E+01 0.353E+01 -.142E-02 -.116E-02 0.158E-02
-.768E+02 0.193E+03 -.276E+02 0.102E+03 -.215E+03 0.187E+02 -.253E+02 0.215E+02 0.892E+01 -.684E-02 -.878E-02 0.138E-01
-.164E+03 0.145E+03 0.180E+02 0.172E+03 -.180E+03 -.209E+02 -.779E+01 0.346E+02 0.290E+01 -.212E-01 0.506E-02 -.344E-01
0.294E+02 -.621E+02 0.159E+03 -.189E+02 0.554E+02 -.189E+03 -.105E+02 0.678E+01 0.300E+02 -.498E-01 -.203E-01 0.621E-03
-----------------------------------------------------------------------------------------------
0.305E+02 -.471E+02 -.399E+02 0.426E-13 0.568E-13 0.284E-13 -.304E+02 0.472E+02 0.399E+02 -.876E-01 -.257E-01 -.133E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.42953 9.64795 10.81638 -0.008535 -0.010409 0.001574
23.59995 9.89021 9.29748 0.068129 0.085650 0.039592
24.16150 11.01548 9.66483 -0.022111 -0.051827 -0.017836
4.57466 7.74186 11.46399 0.019838 0.008137 -0.004963
8.71201 10.50721 9.65664 -0.009906 -0.006940 0.001654
4.47356 11.50611 10.20213 -0.000132 0.011750 -0.002965
22.96667 9.51723 8.49829 -0.040494 -0.024439 -0.032737
24.03698 11.94637 9.08873 -0.004647 -0.011425 -0.000683
24.78549 11.09208 10.56202 -0.002299 0.001118 0.011047
4.61449 6.69258 11.78928 -0.009021 0.005427 -0.007931
4.24773 8.35935 12.31875 0.011632 0.001022 -0.008653
3.83569 7.83537 10.65068 0.004212 0.003332 0.011437
9.72634 10.11744 9.49137 -0.016935 -0.006610 -0.008262
8.32619 10.93048 8.71476 0.009136 -0.011114 0.017569
8.76263 11.30938 10.41293 0.011804 -0.004216 -0.013061
3.48195 11.03096 10.13040 -0.001884 -0.010209 -0.003757
4.61932 11.87173 11.23239 -0.002919 -0.001500 0.003358
4.50363 12.36499 9.51575 -0.006244 0.000529 -0.000118
5.87751 8.10324 11.00651 0.000849 -0.006622 0.003776
7.89335 9.41764 10.09383 0.002075 0.020836 0.018748
5.49625 10.58840 9.81384 -0.002550 0.007509 -0.007790
-----------------------------------------------------------------------------------
total drift: -0.005856 0.002727 -0.014842
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.3305243068 eV
energy without entropy= -112.3363222122 energy(sigma->0) = -112.33245694
d Force = 0.6874847E-04[ 0.323E-05, 0.134E-03] d Energy = 0.5693147E-04 0.118E-04
d Force =-0.2109689E+00[-0.210E+00,-0.212E+00] d Ewald =-0.2109688E+00-0.461E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 181( 1) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.8605128E-04 (-0.2645425E-02)
number of electron 54.0000051 magnetization 1.9999995
augmentation part 2.4463287 magnetization 0.0648050
free energy = -0.112330612803E+03 energy without entropy= -0.112336410708E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 181( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.4921822E-04 (-0.5457399E-04)
number of electron 54.0000051 magnetization 1.9999995
augmentation part 2.4466257 magnetization 0.0647843
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9351
0.9351
free energy = -0.112330662021E+03 energy without entropy= -0.112336459927E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 181( 3) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.6667754E-05 (-0.1422484E-05)
number of electron 54.0000051 magnetization 1.9999995
augmentation part 2.4466257 magnetization 0.0647843
free energy = -0.112330668689E+03 energy without entropy= -0.112336466594E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.0338 2 -59.0284 3 -58.9117 4 -59.7152 5 -59.5897
6 -59.7709 7 -42.8298 8 -42.3554 9 -42.3337 10 -41.9511
11 -42.0221 12 -41.9434 13 -41.8620 14 -41.7987 15 -41.9100
16 -42.0117 17 -42.0649 18 -42.0100 19 -80.5270 20 -80.4711
21 -80.6069
E-fermi : -4.3725 XC(G=0): -0.2778 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.6425 1.00000
2 -25.0625 1.00000
3 -24.9771 1.00000
4 -18.9776 1.00000
5 -17.3226 1.00000
6 -16.8389 1.00000
7 -16.5646 1.00000
8 -14.1494 1.00000
9 -13.2359 1.00000
10 -12.0212 1.00000
11 -11.7317 1.00000
12 -11.2835 1.00000
13 -11.1446 1.00000
14 -10.9286 1.00000
15 -10.8474 1.00000
16 -10.7241 1.00000
17 -10.5932 1.00000
18 -10.4667 1.00000
19 -10.3679 1.00000
20 -8.3983 1.00000
21 -7.7075 1.00000
22 -7.4307 1.00000
23 -7.3084 1.00000
24 -7.0426 1.00000
25 -6.8793 1.00000
26 -6.5042 1.00000
27 -5.4645 1.00000
28 -4.5409 1.00000
29 -1.1096 -0.00000
30 -0.5976 -0.00000
31 -0.3336 -0.00000
32 -0.3169 -0.00000
33 -0.0807 -0.00000
34 0.0224 -0.00000
35 0.0782 -0.00000
36 0.1617 -0.00000
37 0.2044 -0.00000
38 0.2266 -0.00000
39 0.2850 -0.00000
40 0.3241 -0.00000
41 0.3407 -0.00000
42 0.3919 -0.00000
43 0.4080 -0.00000
44 0.4857 -0.00000
45 0.5053 -0.00000
46 0.5135 -0.00000
47 0.5607 -0.00000
48 0.5827 -0.00000
49 0.5942 -0.00000
50 0.6349 -0.00000
51 0.6634 -0.00000
52 0.6825 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5281 1.00000
2 -24.9461 1.00000
3 -24.8707 1.00000
4 -18.5800 1.00000
5 -17.2860 1.00000
6 -16.8087 1.00000
7 -16.5373 1.00000
8 -13.6730 1.00000
9 -13.1147 1.00000
10 -11.9506 1.00000
11 -11.6611 1.00000
12 -11.0474 1.00000
13 -10.9677 1.00000
14 -10.8964 1.00000
15 -10.8070 1.00000
16 -10.7049 1.00000
17 -10.5684 1.00000
18 -10.3425 1.00000
19 -10.1474 1.00000
20 -8.1051 1.00000
21 -7.6236 1.00000
22 -7.2928 1.00000
23 -7.2068 1.00000
24 -6.8402 1.00000
25 -6.7797 1.00000
26 -6.4398 1.00000
27 -2.9465 -0.00000
28 -2.8510 -0.00000
29 -0.8246 -0.00000
30 -0.5136 -0.00000
31 -0.2207 -0.00000
32 -0.1954 -0.00000
33 -0.0369 -0.00000
34 0.1161 -0.00000
35 0.1792 -0.00000
36 0.1955 -0.00000
37 0.2786 -0.00000
38 0.2933 -0.00000
39 0.3473 -0.00000
40 0.3855 -0.00000
41 0.4374 -0.00000
42 0.4498 -0.00000
43 0.4819 -0.00000
44 0.5257 -0.00000
45 0.5516 -0.00000
46 0.5679 -0.00000
47 0.6072 -0.00000
48 0.6236 -0.00000
49 0.6529 -0.00000
50 0.6763 -0.00000
51 0.6945 -0.00000
52 0.7262 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.689 27.478 0.000 0.003 0.001 0.000 0.006 0.002
27.478 38.352 0.000 0.004 0.001 0.000 0.008 0.002
0.000 0.000 4.367 0.002 -0.000 8.148 0.004 -0.000
0.003 0.004 0.002 4.370 -0.000 0.004 8.152 -0.000
0.001 0.001 -0.000 -0.000 4.366 -0.000 -0.000 8.145
0.000 0.000 8.148 0.004 -0.000 15.210 0.008 -0.001
0.006 0.008 0.004 8.152 -0.000 0.008 15.218 -0.000
0.002 0.002 -0.000 -0.000 8.145 -0.001 -0.000 15.206
pseudopotential strength for first ion, spin component: 2
19.620 27.381 -0.011 -0.018 -0.001 -0.021 -0.035 -0.001
27.381 38.218 -0.016 -0.026 -0.001 -0.029 -0.048 -0.002
-0.011 -0.016 4.340 -0.005 -0.001 8.098 -0.010 -0.002
-0.018 -0.026 -0.005 4.333 -0.001 -0.010 8.084 -0.002
-0.001 -0.001 -0.001 -0.001 4.342 -0.002 -0.002 8.101
-0.021 -0.029 8.098 -0.010 -0.002 15.118 -0.018 -0.004
-0.035 -0.048 -0.010 8.084 -0.002 -0.018 15.092 -0.003
-0.001 -0.002 -0.002 -0.002 8.101 -0.004 -0.003 15.123
total augmentation occupancy for first ion, spin component: 1
10.214 -5.335 -1.485 -2.616 -0.007 0.536 0.941 -0.005
-5.335 3.111 1.009 1.753 -0.006 -0.321 -0.554 0.009
-1.485 1.009 5.181 -1.088 -0.256 -1.667 0.445 0.115
-2.616 1.753 -1.088 3.348 -0.315 0.444 -0.923 0.118
-0.007 -0.006 -0.256 -0.315 5.333 0.115 0.118 -1.719
0.536 -0.321 -1.667 0.444 0.115 0.565 -0.163 -0.045
0.941 -0.554 0.445 -0.923 0.118 -0.163 0.292 -0.043
-0.005 0.009 0.115 0.118 -1.719 -0.045 -0.043 0.580
total augmentation occupancy for first ion, spin component: 2
0.600 -0.402 -0.011 -0.035 -0.008 -0.012 -0.019 0.001
-0.402 0.369 0.145 0.285 0.022 -0.007 -0.015 -0.002
-0.011 0.145 0.239 0.237 0.014 -0.054 -0.007 0.001
-0.035 0.285 0.237 0.557 0.023 -0.008 -0.060 0.001
-0.008 0.022 0.014 0.023 0.114 0.001 0.001 -0.047
-0.012 -0.007 -0.054 -0.008 0.001 0.017 -0.004 -0.001
-0.019 -0.015 -0.007 -0.060 0.001 -0.004 0.010 -0.001
0.001 -0.002 0.001 0.001 -0.047 -0.001 -0.001 0.018
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1603.63521 1409.32835 245.00229 179.06510 -426.79558 -300.93973
Hartree 2107.77975 1953.33203 1106.16281 100.64885 -337.91144 -241.02664
E(xc) -214.35428 -214.23649 -215.06874 0.33623 -0.05124 0.06924
Local -4266.36941 -3918.85244 -1936.26844 -270.51706 759.32613 537.86674
n-local -86.48332 -90.44721 -95.41260 0.96747 -1.88184 -3.82765
augment 13.42117 14.26779 15.92239 -0.27106 0.44714 1.09694
Kinetic 838.35624 842.51478 875.34891 -10.22076 6.85953 6.68515
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0704943 -3.1490586 -3.3692368 0.0087584 -0.0073071 -0.0759513
in kB -0.4099564 -0.4204459 -0.4498429 0.0011694 -0.0009756 -0.0101406
external PRESSURE = -0.4267484 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.276E+02 -.476E+02 -.133E+03 0.274E+02 0.484E+02 0.133E+03 0.187E+00 -.805E+00 -.479E+00 -.338E-02 -.230E-02 -.378E-03
0.484E+02 0.115E+03 0.106E+02 -.482E+02 -.118E+03 -.920E+01 -.930E-01 0.285E+01 -.137E+01 -.593E-02 -.205E-02 -.168E-02
-.296E+02 -.791E+02 -.280E+02 0.302E+02 0.805E+02 0.282E+02 -.572E+00 -.149E+01 -.218E+00 -.358E-03 0.545E-02 0.181E-02
0.157E+03 0.109E+03 -.768E+02 -.163E+03 -.111E+03 0.788E+02 0.615E+01 0.221E+01 -.202E+01 0.767E-03 -.369E-02 0.829E-03
-.168E+03 -.111E+03 0.627E+02 0.172E+03 0.116E+03 -.652E+02 -.407E+01 -.493E+01 0.247E+01 0.359E-02 -.130E-02 0.627E-04
0.145E+03 -.150E+03 -.170E+02 -.150E+03 0.155E+03 0.186E+02 0.492E+01 -.450E+01 -.155E+01 -.543E-02 0.182E-02 0.493E-03
0.344E+02 0.247E+02 0.392E+02 -.378E+02 -.268E+02 -.435E+02 0.339E+01 0.207E+01 0.424E+01 -.306E-03 0.239E-03 0.976E-04
0.558E+01 -.520E+02 0.263E+02 -.622E+01 0.566E+02 -.292E+02 0.634E+00 -.458E+01 0.287E+01 -.174E-03 0.325E-03 0.151E-03
-.303E+02 -.952E+01 -.466E+02 0.335E+02 0.987E+01 0.512E+02 -.319E+01 -.356E+00 -.461E+01 0.459E-04 0.409E-03 0.195E-03
0.151E+02 0.756E+02 -.282E+02 -.149E+02 -.810E+02 0.299E+02 -.202E+00 0.542E+01 -.168E+01 0.550E-03 0.258E-03 0.260E-03
0.397E+02 -.165E+02 -.648E+02 -.414E+02 0.195E+02 0.691E+02 0.168E+01 -.304E+01 -.432E+01 -.108E-03 -.816E-03 -.152E-03
0.652E+02 0.166E+02 0.376E+02 -.690E+02 -.161E+02 -.417E+02 0.375E+01 -.440E+00 0.412E+01 0.376E-03 -.911E-03 -.218E-03
-.804E+02 0.110E+02 0.171E+02 0.856E+02 -.130E+02 -.180E+02 -.524E+01 0.201E+01 0.864E+00 0.393E-03 -.342E-03 0.508E-03
-.673E+01 -.381E+02 0.674E+02 0.477E+01 0.403E+02 -.722E+02 0.196E+01 -.215E+01 0.480E+01 0.123E-02 0.234E-03 -.102E-02
-.318E+02 -.616E+02 -.375E+02 0.322E+02 0.657E+02 0.412E+02 -.314E+00 -.407E+01 -.378E+01 0.332E-03 -.154E-04 0.441E-03
0.778E+02 0.521E+01 0.537E+01 -.828E+02 -.760E+01 -.575E+01 0.505E+01 0.238E+01 0.379E+00 -.932E-04 0.129E-02 0.194E-03
0.120E+02 -.460E+02 -.628E+02 -.113E+02 0.479E+02 0.680E+02 -.700E+00 -.190E+01 -.520E+01 -.102E-02 -.139E-03 -.107E-02
0.164E+02 -.691E+02 0.397E+02 -.162E+02 0.736E+02 -.432E+02 -.141E+00 -.442E+01 0.353E+01 -.806E-03 -.709E-03 0.800E-03
-.767E+02 0.193E+03 -.275E+02 0.102E+03 -.215E+03 0.186E+02 -.253E+02 0.215E+02 0.893E+01 -.329E-02 -.472E-02 0.602E-02
-.164E+03 0.145E+03 0.177E+02 0.172E+03 -.180E+03 -.206E+02 -.782E+01 0.347E+02 0.285E+01 -.145E-01 -.173E-02 -.221E-01
0.292E+02 -.623E+02 0.159E+03 -.187E+02 0.556E+02 -.189E+03 -.105E+02 0.674E+01 0.300E+02 -.276E-01 -.146E-01 0.195E-02
-----------------------------------------------------------------------------------------------
0.305E+02 -.471E+02 -.398E+02 0.114E-12 -.853E-13 0.284E-13 -.305E+02 0.472E+02 0.398E+02 -.558E-01 -.232E-01 -.128E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.42962 9.64750 10.81670 -0.001938 0.003244 -0.000261
23.60068 9.89030 9.29748 0.041749 0.052864 0.019763
24.16156 11.01524 9.66470 -0.008775 -0.025375 -0.007081
4.57463 7.74223 11.46379 0.015438 0.003075 -0.001804
8.71162 10.50717 9.65676 -0.003458 -0.007369 -0.002437
4.47417 11.50583 10.20203 -0.011589 0.018085 0.000867
22.96630 9.51720 8.49856 -0.029570 -0.019890 -0.022278
24.03694 11.94633 9.08892 -0.005346 -0.011201 -0.001913
24.78509 11.09217 10.56219 -0.000254 0.000777 0.011005
4.61369 6.69269 11.78870 -0.006767 0.009225 -0.008952
4.24789 8.35947 12.31889 0.014042 0.000692 -0.010139
3.83529 7.83618 10.65090 0.005210 0.004472 0.009289
9.72598 10.11794 9.49027 -0.017533 -0.007681 -0.006454
8.32495 10.93001 8.71520 0.006424 -0.008871 0.014025
8.76281 11.30950 10.41259 0.011782 -0.000569 -0.008945
3.48255 11.02993 10.13023 0.007249 -0.006148 -0.003353
4.61935 11.87165 11.23264 -0.003263 -0.004753 -0.006474
4.50338 12.36501 9.51558 -0.005219 -0.006334 0.005088
5.87749 8.10320 11.00614 -0.005631 -0.016563 0.004347
7.89392 9.41754 10.09493 -0.001412 0.016347 0.022580
5.49752 10.58899 9.81378 -0.001140 0.005975 -0.006875
-----------------------------------------------------------------------------------
total drift: -0.004699 0.003008 -0.012908
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.3306686890 eV
energy without entropy= -112.3364665944 energy(sigma->0) = -112.33260132
d Force = 0.1320207E-03[ 0.105E-03, 0.159E-03] d Energy = 0.1443822E-03-0.124E-04
d Force =-0.2994402E+00[-0.299E+00,-0.300E+00] d Ewald =-0.2994402E+00-0.184E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000144 1 .order -0.000132 -0.000159 -0.000105
(g-gl).g = 0.113E-02 g.g = 0.118E-02 gl.gl = 0.744E-03
g(Force) = 0.118E-02 g(Stress)= 0.000E+00 ortho = 0.985E-05
gamma = 1.51339
trial = 0.13251
opt step = 0.39270 (harmonic = 0.39270) maximal distance =0.00375268
next E = -112.330760 (d E = -0.00024)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 182( 1) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) : 0.8229134E-04 (-0.1035293E-01)
number of electron 54.0000056 magnetization 1.9999995
augmentation part 2.4463463 magnetization 0.0647619
free energy = -0.112330579730E+03 energy without entropy= -0.112336377635E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 182( 2) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.1621411E-03 (-0.2235084E-03)
number of electron 54.0000056 magnetization 1.9999995
augmentation part 2.4469099 magnetization 0.0647335
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8865
0.8865
free energy = -0.112330741871E+03 energy without entropy= -0.112336539776E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 182( 3) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.9879404E-06 (-0.5578110E-05)
number of electron 54.0000056 magnetization 1.9999995
augmentation part 2.4469099 magnetization 0.0647335
free energy = -0.112330742859E+03 energy without entropy= -0.112336540764E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.0346 2 -59.0270 3 -58.9100 4 -59.7178 5 -59.5875
6 -59.7710 7 -42.8202 8 -42.3552 9 -42.3332 10 -41.9493
11 -42.0228 12 -41.9460 13 -41.8591 14 -41.7992 15 -41.9113
16 -42.0042 17 -42.0581 18 -42.0047 19 -80.5336 20 -80.4720
21 -80.6075
E-fermi : -4.3718 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 -25.6463 1.00000
2 -25.0665 1.00000
3 -24.9804 1.00000
4 -18.9838 1.00000
5 -17.3224 1.00000
6 -16.8363 1.00000
7 -16.5658 1.00000
8 -14.1438 1.00000
9 -13.2378 1.00000
10 -12.0231 1.00000
11 -11.7338 1.00000
12 -11.2858 1.00000
13 -11.1447 1.00000
14 -10.9278 1.00000
15 -10.8479 1.00000
16 -10.7234 1.00000
17 -10.5924 1.00000
18 -10.4663 1.00000
19 -10.3692 1.00000
20 -8.3985 1.00000
21 -7.7079 1.00000
22 -7.4313 1.00000
23 -7.3113 1.00000
24 -7.0470 1.00000
25 -6.8779 1.00000
26 -6.5071 1.00000
27 -5.4615 1.00000
28 -4.5402 1.00000
29 -1.1028 -0.00000
30 -0.5950 -0.00000
31 -0.3320 -0.00000
32 -0.3126 -0.00000
33 -0.0787 -0.00000
34 0.0238 -0.00000
35 0.0801 -0.00000
36 0.1602 -0.00000
37 0.2022 -0.00000
38 0.2231 -0.00000
39 0.2860 -0.00000
40 0.3243 -0.00000
41 0.3397 -0.00000
42 0.3925 -0.00000
43 0.4116 -0.00000
44 0.4788 -0.00000
45 0.5043 -0.00000
46 0.5099 -0.00000
47 0.5618 -0.00000
48 0.5789 -0.00000
49 0.5946 -0.00000
50 0.6302 -0.00000
51 0.6579 -0.00000
52 0.6788 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5319 1.00000
2 -24.9502 1.00000
3 -24.8741 1.00000
4 -18.5863 1.00000
5 -17.2858 1.00000
6 -16.8061 1.00000
7 -16.5385 1.00000
8 -13.6676 1.00000
9 -13.1168 1.00000
10 -11.9525 1.00000
11 -11.6631 1.00000
12 -11.0471 1.00000
13 -10.9698 1.00000
14 -10.8957 1.00000
15 -10.8076 1.00000
16 -10.7043 1.00000
17 -10.5675 1.00000
18 -10.3439 1.00000
19 -10.1456 1.00000
20 -8.1060 1.00000
21 -7.6236 1.00000
22 -7.2928 1.00000
23 -7.2106 1.00000
24 -6.8448 1.00000
25 -6.7785 1.00000
26 -6.4427 1.00000
27 -2.9457 -0.00000
28 -2.8497 -0.00000
29 -0.8180 -0.00000
30 -0.5152 -0.00000
31 -0.2180 -0.00000
32 -0.2025 -0.00000
33 -0.0368 -0.00000
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48 0.6264 -0.00000
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51 0.6931 -0.00000
52 0.7184 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.690 27.478 0.000 0.003 0.001 0.000 0.006 0.002
27.478 38.352 0.000 0.004 0.001 -0.000 0.008 0.002
0.000 0.000 4.367 0.002 -0.000 8.148 0.004 -0.000
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0.001 0.001 -0.000 -0.000 4.366 -0.000 -0.000 8.145
0.000 -0.000 8.148 0.004 -0.000 15.210 0.008 -0.001
0.006 0.008 0.004 8.152 -0.000 0.008 15.218 -0.000
0.002 0.002 -0.000 -0.000 8.145 -0.001 -0.000 15.206
pseudopotential strength for first ion, spin component: 2
19.620 27.381 -0.011 -0.018 -0.001 -0.021 -0.035 -0.001
27.381 38.218 -0.016 -0.026 -0.001 -0.029 -0.048 -0.002
-0.011 -0.016 4.340 -0.005 -0.001 8.098 -0.010 -0.002
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total augmentation occupancy for first ion, spin component: 1
10.220 -5.338 -1.492 -2.613 -0.005 0.539 0.940 -0.006
-5.338 3.113 1.013 1.751 -0.008 -0.322 -0.553 0.009
-1.492 1.013 5.191 -1.089 -0.249 -1.671 0.445 0.112
-2.613 1.751 -1.089 3.346 -0.316 0.445 -0.922 0.118
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0.539 -0.322 -1.671 0.445 0.112 0.567 -0.163 -0.044
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total augmentation occupancy for first ion, spin component: 2
0.600 -0.402 -0.011 -0.035 -0.008 -0.012 -0.019 0.001
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0.001 -0.002 0.001 0.001 -0.047 -0.001 -0.001 0.018
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1603.98867 1409.74286 244.81871 179.31906 -427.11414 -301.09304
Hartree 2108.16351 1953.46286 1106.18821 100.73441 -338.07559 -240.99607
E(xc) -214.35694 -214.24008 -215.07224 0.33579 -0.05187 0.06855
Local -4267.11692 -3919.34039 -1936.14603 -270.82839 759.78745 537.95246
n-local -86.48712 -90.43550 -95.40684 0.97712 -1.89053 -3.82864
augment 13.42146 14.26740 15.92188 -0.27100 0.45037 1.09906
Kinetic 838.37173 842.54030 875.36915 -10.22083 6.90074 6.72209
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0714629 -3.0584109 -3.3830144 0.0461568 0.0064535 -0.0756061
in kB -0.4100857 -0.4083430 -0.4516824 0.0061626 0.0008616 -0.0100945
external PRESSURE = -0.4233704 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.274E+02 -.475E+02 -.133E+03 0.272E+02 0.483E+02 0.133E+03 0.196E+00 -.768E+00 -.492E+00 -.592E-02 -.404E-02 -.542E-03
0.484E+02 0.116E+03 0.108E+02 -.482E+02 -.119E+03 -.941E+01 -.120E+00 0.284E+01 -.138E+01 -.110E-01 -.280E-02 -.269E-02
-.297E+02 -.793E+02 -.280E+02 0.302E+02 0.808E+02 0.283E+02 -.553E+00 -.147E+01 -.209E+00 -.123E-02 0.938E-02 0.303E-02
0.157E+03 0.109E+03 -.768E+02 -.163E+03 -.111E+03 0.789E+02 0.615E+01 0.220E+01 -.202E+01 0.250E-02 -.808E-02 0.214E-02
-.168E+03 -.112E+03 0.629E+02 0.172E+03 0.116E+03 -.654E+02 -.405E+01 -.494E+01 0.247E+01 0.860E-02 -.240E-02 0.705E-03
0.145E+03 -.150E+03 -.170E+02 -.150E+03 0.155E+03 0.186E+02 0.491E+01 -.449E+01 -.155E+01 -.108E-01 0.502E-02 0.107E-02
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0.560E+01 -.521E+02 0.263E+02 -.624E+01 0.566E+02 -.292E+02 0.635E+00 -.458E+01 0.286E+01 -.334E-03 0.367E-03 0.265E-03
-.303E+02 -.955E+01 -.467E+02 0.334E+02 0.991E+01 0.513E+02 -.318E+01 -.359E+00 -.461E+01 0.429E-04 0.629E-03 0.220E-03
0.152E+02 0.756E+02 -.282E+02 -.150E+02 -.810E+02 0.298E+02 -.193E+00 0.542E+01 -.167E+01 0.130E-02 0.538E-03 0.543E-03
0.397E+02 -.164E+02 -.648E+02 -.414E+02 0.195E+02 0.692E+02 0.168E+01 -.304E+01 -.433E+01 -.357E-04 -.167E-02 -.168E-03
0.653E+02 0.165E+02 0.375E+02 -.690E+02 -.161E+02 -.416E+02 0.376E+01 -.444E+00 0.412E+01 0.892E-03 -.194E-02 -.391E-03
-.804E+02 0.110E+02 0.173E+02 0.856E+02 -.130E+02 -.182E+02 -.524E+01 0.200E+01 0.876E+00 0.532E-03 -.543E-03 0.126E-02
-.666E+01 -.381E+02 0.674E+02 0.468E+01 0.403E+02 -.722E+02 0.197E+01 -.215E+01 0.480E+01 0.270E-02 0.486E-03 -.178E-02
-.319E+02 -.617E+02 -.374E+02 0.322E+02 0.658E+02 0.412E+02 -.320E+00 -.407E+01 -.378E+01 0.875E-03 -.276E-03 0.701E-03
0.777E+02 0.526E+01 0.539E+01 -.827E+02 -.765E+01 -.577E+01 0.503E+01 0.238E+01 0.379E+00 0.269E-03 0.308E-02 0.467E-03
0.121E+02 -.459E+02 -.628E+02 -.114E+02 0.478E+02 0.680E+02 -.692E+00 -.190E+01 -.519E+01 -.211E-02 -.213E-03 -.263E-02
0.165E+02 -.691E+02 0.397E+02 -.163E+02 0.735E+02 -.432E+02 -.131E+00 -.442E+01 0.352E+01 -.157E-02 -.167E-02 0.203E-02
-.766E+02 0.194E+03 -.273E+02 0.102E+03 -.215E+03 0.183E+02 -.253E+02 0.216E+02 0.896E+01 -.649E-02 -.111E-01 0.142E-01
-.164E+03 0.145E+03 0.172E+02 0.172E+03 -.180E+03 -.199E+02 -.787E+01 0.347E+02 0.277E+01 -.279E-01 -.141E-02 -.491E-01
0.289E+02 -.626E+02 0.159E+03 -.183E+02 0.560E+02 -.189E+03 -.106E+02 0.667E+01 0.300E+02 -.609E-01 -.292E-01 0.392E-02
-----------------------------------------------------------------------------------------------
0.306E+02 -.471E+02 -.397E+02 0.142E-12 -.568E-13 -.284E-13 -.305E+02 0.472E+02 0.397E+02 -.111E+00 -.453E-01 -.266E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.42979 9.64661 10.81734 0.008196 0.030222 -0.006624
23.60212 9.89046 9.29747 -0.013274 -0.016484 -0.022380
24.16168 11.01478 9.66444 0.020549 0.034466 0.016150
4.57457 7.74296 11.46340 0.005124 -0.006435 0.006131
8.71086 10.50709 9.65700 0.009372 -0.008964 -0.011799
4.47537 11.50528 10.20182 -0.032819 0.029185 0.008613
22.96558 9.51715 8.49907 -0.006661 -0.010642 -0.000704
24.03686 11.94624 9.08931 -0.005998 -0.010641 -0.003874
24.78431 11.09234 10.56252 0.004202 0.000160 0.010542
4.61211 6.69289 11.78757 -0.002060 0.015596 -0.010265
4.24820 8.35970 12.31917 0.018991 0.000295 -0.012413
3.83449 7.83778 10.65135 0.007400 0.006898 0.005077
9.72527 10.11892 9.48812 -0.017339 -0.010171 -0.003316
8.32252 10.92908 8.71606 0.001335 -0.004773 0.007348
8.76316 11.30974 10.41190 0.011880 0.006506 -0.000485
3.48373 11.02791 10.12988 0.024243 0.000927 -0.002572
4.61941 11.87149 11.23313 -0.002823 -0.011007 -0.023429
4.50288 12.36506 9.51525 -0.002434 -0.018067 0.013708
5.87746 8.10311 11.00543 -0.017415 -0.035352 0.007127
7.89505 9.41735 10.09710 -0.010251 0.008312 0.026144
5.50001 10.59013 9.81367 -0.000219 -0.000033 -0.002977
-----------------------------------------------------------------------------------
total drift: -0.011552 0.005153 -0.012778
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.3307428590 eV
energy without entropy= -112.3365407644 energy(sigma->0) = -112.33267549
d Force = 0.8770916E-04[-0.312E-04, 0.207E-03] d Energy = 0.7416998E-04 0.135E-04
d Force =-0.5843894E+00[-0.582E+00,-0.587E+00] d Ewald =-0.5843893E+00-0.129E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 183( 1) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.6066786E-04 (-0.2266171E-02)
number of electron 54.0000058 magnetization 1.9999995
augmentation part 2.4466400 magnetization 0.0647331
free energy = -0.112330802539E+03 energy without entropy= -0.112336600444E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 183( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.4447237E-04 (-0.4702611E-04)
number of electron 54.0000058 magnetization 1.9999995
augmentation part 2.4467666 magnetization 0.0647239
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9765
0.9765
free energy = -0.112330847011E+03 energy without entropy= -0.112336644917E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 183( 3) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.7602162E-05 (-0.1296297E-05)
number of electron 54.0000058 magnetization 1.9999995
augmentation part 2.4467666 magnetization 0.0647239
free energy = -0.112330854613E+03 energy without entropy= -0.112336652519E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.0345 2 -59.0269 3 -58.9089 4 -59.7177 5 -59.5865
6 -59.7733 7 -42.8198 8 -42.3571 9 -42.3345 10 -41.9523
11 -42.0237 12 -41.9459 13 -41.8611 14 -41.7994 15 -41.9097
16 -42.0065 17 -42.0601 18 -42.0079 19 -80.5335 20 -80.4727
21 -80.6074
E-fermi : -4.3714 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 -25.6467 1.00000
2 -25.0667 1.00000
3 -24.9816 1.00000
4 -18.9827 1.00000
5 -17.3231 1.00000
6 -16.8378 1.00000
7 -16.5665 1.00000
8 -14.1441 1.00000
9 -13.2385 1.00000
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12 -11.2857 1.00000
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16 -10.7242 1.00000
17 -10.5926 1.00000
18 -10.4667 1.00000
19 -10.3704 1.00000
20 -8.3993 1.00000
21 -7.7081 1.00000
22 -7.4324 1.00000
23 -7.3116 1.00000
24 -7.0464 1.00000
25 -6.8781 1.00000
26 -6.5079 1.00000
27 -5.4612 1.00000
28 -4.5397 1.00000
29 -1.1034 -0.00000
30 -0.5945 -0.00000
31 -0.3307 -0.00000
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47 0.5652 -0.00000
48 0.5778 -0.00000
49 0.5998 -0.00000
50 0.6302 -0.00000
51 0.6630 -0.00000
52 0.6820 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5324 1.00000
2 -24.9503 1.00000
3 -24.8753 1.00000
4 -18.5853 1.00000
5 -17.2865 1.00000
6 -16.8076 1.00000
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8 -13.6677 1.00000
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11 -11.6641 1.00000
12 -11.0478 1.00000
13 -10.9696 1.00000
14 -10.8962 1.00000
15 -10.8090 1.00000
16 -10.7051 1.00000
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18 -10.3452 1.00000
19 -10.1464 1.00000
20 -8.1070 1.00000
21 -7.6237 1.00000
22 -7.2938 1.00000
23 -7.2111 1.00000
24 -6.8442 1.00000
25 -6.7787 1.00000
26 -6.4434 1.00000
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48 0.6287 -0.00000
49 0.6450 -0.00000
50 0.6722 -0.00000
51 0.6937 -0.00000
52 0.7169 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.690 27.478 0.000 0.003 0.001 0.000 0.006 0.002
27.478 38.352 0.000 0.004 0.001 -0.000 0.008 0.002
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0.001 0.001 -0.000 -0.000 4.366 -0.000 -0.000 8.145
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0.002 0.002 -0.000 -0.000 8.145 -0.001 -0.000 15.206
pseudopotential strength for first ion, spin component: 2
19.620 27.381 -0.011 -0.019 -0.001 -0.021 -0.035 -0.001
27.381 38.218 -0.016 -0.026 -0.001 -0.029 -0.048 -0.001
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total augmentation occupancy for first ion, spin component: 1
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0.538 -0.322 -1.671 0.445 0.113 0.567 -0.163 -0.044
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total augmentation occupancy for first ion, spin component: 2
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0.001 -0.002 0.001 0.001 -0.047 -0.001 -0.001 0.018
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1604.21869 1409.67355 244.81971 179.34054 -427.29385 -301.12791
Hartree 2108.29865 1953.47895 1106.17120 100.76016 -338.14411 -240.96352
E(xc) -214.35866 -214.24172 -215.07409 0.33592 -0.05216 0.06841
Local -4267.47514 -3919.30114 -1936.13051 -270.87708 760.00804 537.93803
n-local -86.48799 -90.44663 -95.40745 0.97218 -1.89107 -3.83258
augment 13.41969 14.26726 15.91965 -0.27002 0.45199 1.10020
Kinetic 838.37913 842.56664 875.37628 -10.21291 6.91715 6.73663
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0614875 -3.0589439 -3.3810580 0.0487788 -0.0040174 -0.0807335
in kB -0.4087538 -0.4084142 -0.4514212 0.0065127 -0.0005364 -0.0107791
external PRESSURE = -0.4228631 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.273E+02 -.474E+02 -.133E+03 0.271E+02 0.482E+02 0.133E+03 0.185E+00 -.779E+00 -.486E+00 -.235E-02 -.178E-02 -.774E-03
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0.157E+03 0.109E+03 -.769E+02 -.163E+03 -.111E+03 0.789E+02 0.614E+01 0.220E+01 -.202E+01 0.130E-03 -.221E-02 0.911E-04
-.168E+03 -.112E+03 0.630E+02 0.172E+03 0.116E+03 -.655E+02 -.405E+01 -.494E+01 0.248E+01 0.221E-02 -.636E-03 0.614E-03
0.145E+03 -.150E+03 -.170E+02 -.150E+03 0.155E+03 0.185E+02 0.491E+01 -.449E+01 -.155E+01 -.306E-02 0.991E-03 -.141E-03
0.345E+02 0.247E+02 0.391E+02 -.379E+02 -.268E+02 -.433E+02 0.340E+01 0.207E+01 0.422E+01 -.295E-03 0.354E-03 0.171E-03
0.561E+01 -.521E+02 0.263E+02 -.626E+01 0.567E+02 -.292E+02 0.637E+00 -.459E+01 0.286E+01 -.323E-03 0.823E-04 0.104E-03
-.302E+02 -.956E+01 -.467E+02 0.334E+02 0.992E+01 0.513E+02 -.318E+01 -.359E+00 -.461E+01 -.253E-03 0.454E-04 -.115E-04
0.153E+02 0.756E+02 -.281E+02 -.151E+02 -.810E+02 0.298E+02 -.189E+00 0.543E+01 -.167E+01 0.520E-03 -.455E-03 0.428E-03
0.397E+02 -.164E+02 -.649E+02 -.413E+02 0.195E+02 0.692E+02 0.168E+01 -.304E+01 -.433E+01 -.396E-03 -.261E-03 0.245E-03
0.653E+02 0.165E+02 0.375E+02 -.691E+02 -.160E+02 -.416E+02 0.376E+01 -.446E+00 0.411E+01 0.550E-05 -.653E-03 -.623E-03
-.804E+02 0.109E+02 0.174E+02 0.856E+02 -.129E+02 -.183E+02 -.525E+01 0.200E+01 0.883E+00 0.364E-03 -.230E-03 0.477E-03
-.662E+01 -.381E+02 0.675E+02 0.463E+01 0.403E+02 -.723E+02 0.198E+01 -.215E+01 0.480E+01 0.110E-02 0.221E-03 -.798E-03
-.319E+02 -.617E+02 -.374E+02 0.322E+02 0.658E+02 0.412E+02 -.322E+00 -.408E+01 -.378E+01 0.849E-04 -.263E-03 0.157E-03
0.777E+02 0.531E+01 0.540E+01 -.827E+02 -.770E+01 -.579E+01 0.503E+01 0.239E+01 0.380E+00 -.797E-03 0.909E-03 0.517E-04
0.121E+02 -.459E+02 -.628E+02 -.114E+02 0.478E+02 0.680E+02 -.691E+00 -.189E+01 -.520E+01 -.589E-03 0.179E-03 -.212E-03
0.165E+02 -.691E+02 0.397E+02 -.164E+02 0.735E+02 -.432E+02 -.129E+00 -.442E+01 0.352E+01 -.493E-03 -.165E-05 0.104E-03
-.766E+02 0.194E+03 -.271E+02 0.102E+03 -.215E+03 0.181E+02 -.253E+02 0.216E+02 0.898E+01 0.573E-02 0.918E-02 0.205E-02
-.164E+03 0.145E+03 0.169E+02 0.172E+03 -.180E+03 -.195E+02 -.790E+01 0.347E+02 0.271E+01 -.776E-02 -.216E-02 -.262E-01
0.288E+02 -.628E+02 0.159E+03 -.182E+02 0.562E+02 -.189E+03 -.107E+02 0.663E+01 0.300E+02 -.232E-01 -.106E-01 0.127E-02
-----------------------------------------------------------------------------------------------
0.307E+02 -.471E+02 -.397E+02 -.782E-13 0.128E-12 -.284E-13 -.306E+02 0.471E+02 0.397E+02 -.347E-01 -.439E-02 -.206E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.42994 9.64648 10.81757 0.003340 0.028110 -0.002722
23.60265 9.89039 9.29726 -0.019751 -0.018732 -0.025437
24.16191 11.01487 9.66447 0.016130 0.027228 0.014623
4.57458 7.74324 11.46328 -0.002698 -0.007768 0.005385
8.71060 10.50697 9.65700 0.007973 -0.005297 -0.005707
4.47562 11.50530 10.20180 -0.027627 0.020484 0.006631
22.96519 9.51704 8.49930 -0.000163 -0.007424 0.004022
24.03677 11.94611 9.08944 -0.006236 -0.004965 -0.006476
24.78400 11.09241 10.56276 0.007775 0.000816 0.012786
4.61139 6.69312 11.78696 -0.001104 0.012664 -0.008585
4.24852 8.35981 12.31918 0.018976 0.001174 -0.010283
3.83420 7.83856 10.65159 0.006925 0.007372 0.003482
9.72480 10.11927 9.48713 -0.012209 -0.013947 -0.002852
8.32144 10.92862 8.71651 -0.002529 -0.002445 0.001112
8.76342 11.30990 10.41159 0.012105 0.006278 -0.000514
3.48448 11.02702 10.12970 0.024183 0.002186 -0.002467
4.61941 11.87132 11.23314 -0.003291 -0.010329 -0.024430
4.50264 12.36492 9.51523 -0.002290 -0.016953 0.013303
5.87728 8.10275 11.00517 -0.008550 -0.028200 0.002731
7.89546 9.41733 10.09831 -0.006571 0.004149 0.027646
5.50112 10.59065 9.81359 -0.004388 0.005599 -0.002248
-----------------------------------------------------------------------------------
total drift: -0.007863 0.005968 -0.009638
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.3308546135 eV
energy without entropy= -112.3366525188 energy(sigma->0) = -112.33278725
d Force = 0.9084142E-04[ 0.831E-04, 0.986E-04] d Energy = 0.1117545E-03-0.209E-04
d Force =-0.1617115E+00[-0.161E+00,-0.162E+00] d Ewald =-0.1617115E+00 0.818E-08
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000112 1 .order -0.000091 -0.000099 -0.000083
(g-gl).g = 0.749E-03 g.g = 0.610E-03 gl.gl = 0.118E-02
g(Force) = 0.610E-03 g(Stress)= 0.000E+00 ortho =-0.120E-03
gamma = 0.63290
trial = 0.18455
opt step = 0.73820 (harmonic = 1.17196) maximal distance =0.00482189
next E = -112.331056 (d E = -0.00031)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 184( 1) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) : 0.2410064E-03 (-0.2083857E-01)
number of electron 54.0000062 magnetization 1.9999996
augmentation part 2.4466463 magnetization 0.0647363
free energy = -0.112330606005E+03 energy without entropy= -0.112336403910E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 184( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.3503937E-03 (-0.4669553E-03)
number of electron 54.0000062 magnetization 1.9999996
augmentation part 2.4469938 magnetization 0.0647347
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8883
0.8883
free energy = -0.112330956399E+03 energy without entropy= -0.112336754304E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 184( 3) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.2598201E-04 (-0.1053789E-04)
number of electron 54.0000062 magnetization 1.9999996
augmentation part 2.4470060 magnetization 0.0647365
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3032
0.8849 1.7215
free energy = -0.112330982381E+03 energy without entropy= -0.112336780286E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 184( 4) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.5322732E-05 (-0.5030353E-05)
number of electron 54.0000062 magnetization 1.9999996
augmentation part 2.4470060 magnetization 0.0647365
free energy = -0.112330987703E+03 energy without entropy= -0.112336785609E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.0350 2 -59.0278 3 -58.9086 4 -59.7132 5 -59.5848
6 -59.7754 7 -42.8148 8 -42.3620 9 -42.3377 10 -41.9533
11 -42.0225 12 -41.9426 13 -41.8666 14 -41.8037 15 -41.9083
16 -42.0104 17 -42.0646 18 -42.0149 19 -80.5327 20 -80.4731
21 -80.6054
E-fermi : -4.3699 XC(G=0): -0.2763 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.6468 1.00000
2 -25.0654 1.00000
3 -24.9842 1.00000
4 -18.9822 1.00000
5 -17.3234 1.00000
6 -16.8400 1.00000
7 -16.5681 1.00000
8 -14.1432 1.00000
9 -13.2391 1.00000
10 -12.0222 1.00000
11 -11.7368 1.00000
12 -11.2861 1.00000
13 -11.1455 1.00000
14 -10.9290 1.00000
15 -10.8514 1.00000
16 -10.7237 1.00000
17 -10.5933 1.00000
18 -10.4684 1.00000
19 -10.3731 1.00000
20 -8.4005 1.00000
21 -7.7073 1.00000
22 -7.4338 1.00000
23 -7.3123 1.00000
24 -7.0455 1.00000
25 -6.8774 1.00000
26 -6.5086 1.00000
27 -5.4605 1.00000
28 -4.5383 1.00000
29 -1.1047 -0.00000
30 -0.5943 -0.00000
31 -0.3303 -0.00000
32 -0.3151 -0.00000
33 -0.0793 -0.00000
34 0.0250 -0.00000
35 0.0774 -0.00000
36 0.1673 -0.00000
37 0.2078 -0.00000
38 0.2209 -0.00000
39 0.2859 -0.00000
40 0.3302 -0.00000
41 0.3465 -0.00000
42 0.3924 -0.00000
43 0.4095 -0.00000
44 0.4842 -0.00000
45 0.5079 -0.00000
46 0.5147 -0.00000
47 0.5618 -0.00000
48 0.5778 -0.00000
49 0.6011 -0.00000
50 0.6349 -0.00000
51 0.6685 -0.00000
52 0.6841 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5325 1.00000
2 -24.9490 1.00000
3 -24.8778 1.00000
4 -18.5850 1.00000
5 -17.2868 1.00000
6 -16.8098 1.00000
7 -16.5408 1.00000
8 -13.6663 1.00000
9 -13.1180 1.00000
10 -11.9515 1.00000
11 -11.6661 1.00000
12 -11.0479 1.00000
13 -10.9698 1.00000
14 -10.8970 1.00000
15 -10.8112 1.00000
16 -10.7044 1.00000
17 -10.5684 1.00000
18 -10.3480 1.00000
19 -10.1490 1.00000
20 -8.1083 1.00000
21 -7.6228 1.00000
22 -7.2950 1.00000
23 -7.2118 1.00000
24 -6.8433 1.00000
25 -6.7781 1.00000
26 -6.4440 1.00000
27 -2.9439 -0.00000
28 -2.8476 -0.00000
29 -0.8199 -0.00000
30 -0.5172 -0.00000
31 -0.2129 -0.00000
32 -0.1919 -0.00000
33 -0.0402 -0.00000
34 0.1149 -0.00000
35 0.1789 -0.00000
36 0.1877 -0.00000
37 0.2776 -0.00000
38 0.3004 -0.00000
39 0.3401 -0.00000
40 0.3849 -0.00000
41 0.4387 -0.00000
42 0.4513 -0.00000
43 0.4949 -0.00000
44 0.5339 -0.00000
45 0.5553 -0.00000
46 0.5757 -0.00000
47 0.6032 -0.00000
48 0.6251 -0.00000
49 0.6490 -0.00000
50 0.6659 -0.00000
51 0.6969 -0.00000
52 0.7230 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.690 27.478 0.000 0.003 0.001 -0.000 0.006 0.002
27.478 38.352 0.000 0.004 0.001 -0.000 0.008 0.002
0.000 0.000 4.367 0.002 -0.000 8.148 0.004 -0.000
0.003 0.004 0.002 4.370 -0.000 0.004 8.152 -0.000
0.001 0.001 -0.000 -0.000 4.366 -0.000 -0.000 8.146
-0.000 -0.000 8.148 0.004 -0.000 15.210 0.008 -0.001
0.006 0.008 0.004 8.152 -0.000 0.008 15.218 -0.001
0.002 0.002 -0.000 -0.000 8.146 -0.001 -0.001 15.206
pseudopotential strength for first ion, spin component: 2
19.620 27.381 -0.011 -0.019 -0.001 -0.021 -0.035 -0.001
27.381 38.218 -0.016 -0.026 -0.001 -0.029 -0.048 -0.001
-0.011 -0.016 4.341 -0.005 -0.001 8.098 -0.010 -0.002
-0.019 -0.026 -0.005 4.333 -0.001 -0.010 8.084 -0.002
-0.001 -0.001 -0.001 -0.001 4.342 -0.002 -0.002 8.101
-0.021 -0.029 8.098 -0.010 -0.002 15.118 -0.018 -0.004
-0.035 -0.048 -0.010 8.084 -0.002 -0.018 15.092 -0.003
-0.001 -0.001 -0.002 -0.002 8.101 -0.004 -0.003 15.124
total augmentation occupancy for first ion, spin component: 1
10.218 -5.337 -1.478 -2.618 0.015 0.534 0.942 -0.014
-5.337 3.113 1.004 1.753 -0.021 -0.319 -0.554 0.014
-1.478 1.004 5.186 -1.088 -0.251 -1.669 0.445 0.113
-2.618 1.753 -1.088 3.344 -0.316 0.444 -0.921 0.118
0.015 -0.021 -0.251 -0.316 5.337 0.113 0.118 -1.720
0.534 -0.319 -1.669 0.444 0.113 0.566 -0.163 -0.044
0.942 -0.554 0.445 -0.921 0.118 -0.163 0.291 -0.043
-0.014 0.014 0.113 0.118 -1.720 -0.044 -0.043 0.580
total augmentation occupancy for first ion, spin component: 2
0.600 -0.402 -0.011 -0.035 -0.008 -0.012 -0.019 0.001
-0.402 0.369 0.144 0.285 0.020 -0.007 -0.015 -0.002
-0.011 0.144 0.238 0.236 0.013 -0.054 -0.007 0.001
-0.035 0.285 0.236 0.558 0.021 -0.008 -0.060 0.002
-0.008 0.020 0.013 0.021 0.114 0.001 0.001 -0.047
-0.012 -0.007 -0.054 -0.008 0.001 0.017 -0.004 -0.001
-0.019 -0.015 -0.007 -0.060 0.001 -0.004 0.010 -0.001
0.001 -0.002 0.001 0.002 -0.047 -0.001 -0.001 0.018
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1604.90325 1409.46054 244.82632 179.40380 -427.83098 -301.22974
Hartree 2108.69837 1953.52255 1106.12842 100.84880 -338.34631 -240.85977
E(xc) -214.36705 -214.25047 -215.08296 0.33630 -0.05329 0.06783
Local -4268.52510 -3919.18359 -1936.07194 -271.04416 760.66125 537.88507
n-local -86.48940 -90.47622 -95.40831 0.95867 -1.89335 -3.84133
augment 13.41611 14.26767 15.91475 -0.26745 0.45678 1.10352
Kinetic 838.40098 842.63433 875.39143 -10.19461 6.96513 6.77801
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0186865 -3.0810533 -3.3581384 0.0413364 -0.0407677 -0.0964134
in kB -0.4030393 -0.4113662 -0.4483611 0.0055190 -0.0054431 -0.0128726
external PRESSURE = -0.4209222 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.269E+02 -.471E+02 -.133E+03 0.267E+02 0.480E+02 0.134E+03 0.151E+00 -.809E+00 -.470E+00 0.292E-02 0.987E-03 -.428E-02
0.481E+02 0.116E+03 0.110E+02 -.480E+02 -.119E+03 -.967E+01 -.147E+00 0.284E+01 -.138E+01 -.124E-02 -.414E-03 0.797E-03
-.296E+02 -.792E+02 -.280E+02 0.302E+02 0.807E+02 0.282E+02 -.554E+00 -.150E+01 -.225E+00 -.103E-02 0.190E-03 0.973E-03
0.157E+03 0.109E+03 -.769E+02 -.163E+03 -.111E+03 0.790E+02 0.613E+01 0.219E+01 -.203E+01 0.838E-03 0.159E-03 -.209E-02
-.168E+03 -.111E+03 0.632E+02 0.172E+03 0.116E+03 -.657E+02 -.404E+01 -.494E+01 0.251E+01 -.345E-02 -.448E-02 0.865E-03
0.145E+03 -.150E+03 -.169E+02 -.150E+03 0.154E+03 0.185E+02 0.492E+01 -.449E+01 -.155E+01 -.389E-03 0.148E-02 -.135E-02
0.346E+02 0.247E+02 0.390E+02 -.380E+02 -.267E+02 -.432E+02 0.340E+01 0.206E+01 0.420E+01 -.152E-03 -.180E-04 0.167E-03
0.567E+01 -.521E+02 0.263E+02 -.632E+01 0.567E+02 -.292E+02 0.644E+00 -.459E+01 0.287E+01 -.209E-03 0.251E-03 0.360E-04
-.302E+02 -.956E+01 -.467E+02 0.334E+02 0.992E+01 0.514E+02 -.318E+01 -.359E+00 -.462E+01 -.980E-04 0.426E-04 0.206E-03
0.154E+02 0.757E+02 -.281E+02 -.152E+02 -.811E+02 0.297E+02 -.177E+00 0.543E+01 -.166E+01 0.382E-03 0.244E-03 -.127E-03
0.397E+02 -.164E+02 -.649E+02 -.413E+02 0.195E+02 0.692E+02 0.168E+01 -.304E+01 -.433E+01 -.280E-03 -.197E-03 -.500E-03
0.654E+02 0.164E+02 0.375E+02 -.691E+02 -.159E+02 -.416E+02 0.376E+01 -.454E+00 0.411E+01 0.385E-03 -.840E-04 -.304E-03
-.804E+02 0.109E+02 0.176E+02 0.857E+02 -.129E+02 -.185E+02 -.525E+01 0.199E+01 0.901E+00 -.757E-03 -.349E-03 0.166E-03
-.650E+01 -.381E+02 0.675E+02 0.449E+01 0.403E+02 -.723E+02 0.200E+01 -.215E+01 0.481E+01 0.440E-03 -.516E-03 0.150E-03
-.320E+02 -.618E+02 -.373E+02 0.323E+02 0.658E+02 0.411E+02 -.330E+00 -.408E+01 -.377E+01 -.649E-03 -.850E-03 -.274E-03
0.777E+02 0.545E+01 0.545E+01 -.827E+02 -.786E+01 -.583E+01 0.503E+01 0.241E+01 0.383E+00 -.331E-03 0.768E-03 -.232E-03
0.122E+02 -.459E+02 -.628E+02 -.115E+02 0.478E+02 0.680E+02 -.688E+00 -.189E+01 -.520E+01 -.131E-03 0.306E-03 -.422E-03
0.166E+02 -.691E+02 0.397E+02 -.165E+02 0.735E+02 -.432E+02 -.121E+00 -.442E+01 0.353E+01 -.218E-04 -.937E-04 -.935E-04
-.766E+02 0.194E+03 -.267E+02 0.102E+03 -.215E+03 0.176E+02 -.253E+02 0.216E+02 0.904E+01 -.118E-02 -.198E-02 -.397E-02
-.165E+03 0.145E+03 0.159E+02 0.173E+03 -.180E+03 -.185E+02 -.799E+01 0.347E+02 0.255E+01 0.461E-03 0.262E-02 -.212E-02
0.285E+02 -.633E+02 0.159E+03 -.178E+02 0.568E+02 -.189E+03 -.107E+02 0.649E+01 0.300E+02 0.107E-02 0.124E-02 -.287E-02
-----------------------------------------------------------------------------------------------
0.308E+02 -.469E+02 -.396E+02 -.142E-13 -.142E-13 0.284E-13 -.308E+02 0.469E+02 0.396E+02 -.343E-02 -.691E-03 -.153E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.43040 9.64610 10.81825 -0.015855 0.015495 0.010029
23.60423 9.89017 9.29665 -0.032793 -0.016900 -0.032321
24.16262 11.01517 9.66455 0.000322 -0.002065 0.008670
4.57464 7.74405 11.46292 -0.026135 -0.010520 0.002959
8.70981 10.50662 9.65701 0.006847 0.007737 0.011108
4.47636 11.50534 10.20174 -0.011482 -0.009658 0.003428
22.96404 9.51669 8.49998 0.019539 0.001741 0.017116
24.03650 11.94571 9.08985 -0.006545 0.012853 -0.014585
24.78305 11.09264 10.56349 0.019426 0.002513 0.019887
4.60921 6.69381 11.78516 0.002338 0.000306 -0.001928
4.24945 8.36014 12.31921 0.019447 0.005639 -0.001630
3.83333 7.84090 10.65232 0.005593 0.009536 -0.002087
9.72339 10.12031 9.48415 0.005828 -0.025202 -0.001982
8.31820 10.92724 8.71786 -0.013058 0.004929 -0.016944
8.76421 11.31039 10.41065 0.013686 0.005947 -0.000397
3.48672 11.02433 10.12917 0.020031 0.003696 -0.002150
4.61941 11.87081 11.23317 -0.002435 -0.006639 -0.020949
4.50191 12.36449 9.51515 -0.000605 -0.008199 0.007945
5.87677 8.10168 11.00440 0.019657 -0.000216 -0.005915
7.89671 9.41729 10.10192 0.001682 -0.006872 0.015749
5.50446 10.59219 9.81336 -0.025484 0.015879 0.003998
-----------------------------------------------------------------------------------
total drift: -0.014704 0.002878 -0.007518
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.3309877034 eV
energy without entropy= -112.3367856088 energy(sigma->0) = -112.33292034
d Force = 0.1146498E-03[-0.199E-04, 0.249E-03] d Energy = 0.1330900E-03-0.184E-04
d Force =-0.4781638E+00[-0.473E+00,-0.483E+00] d Ewald =-0.4781640E+00 0.166E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 185( 1) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.1105360E-03 (-0.2165861E-02)
number of electron 54.0000064 magnetization 1.9999996
augmentation part 2.4466991 magnetization 0.0647673
free energy = -0.112331092917E+03 energy without entropy= -0.112336890822E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 185( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.3607465E-04 (-0.4998571E-04)
number of electron 54.0000064 magnetization 1.9999996
augmentation part 2.4466980 magnetization 0.0647780
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8949
0.8949
free energy = -0.112331128991E+03 energy without entropy= -0.112336926897E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 185( 3) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.6319416E-05 (-0.1489690E-05)
number of electron 54.0000064 magnetization 1.9999996
augmentation part 2.4466980 magnetization 0.0647780
free energy = -0.112331135311E+03 energy without entropy= -0.112336933216E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.0351 2 -59.0280 3 -58.9099 4 -59.7133 5 -59.5852
6 -59.7740 7 -42.8235 8 -42.3603 9 -42.3372 10 -41.9553
11 -42.0243 12 -41.9455 13 -41.8662 14 -41.8017 15 -41.9093
16 -42.0155 17 -42.0680 18 -42.0161 19 -80.5313 20 -80.4759
21 -80.6064
E-fermi : -4.3704 XC(G=0): -0.2773 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.6460 1.00000
2 -25.0643 1.00000
3 -24.9839 1.00000
4 -18.9785 1.00000
5 -17.3237 1.00000
6 -16.8417 1.00000
7 -16.5686 1.00000
8 -14.1472 1.00000
9 -13.2388 1.00000
10 -12.0219 1.00000
11 -11.7364 1.00000
12 -11.2843 1.00000
13 -11.1463 1.00000
14 -10.9301 1.00000
15 -10.8522 1.00000
16 -10.7250 1.00000
17 -10.5927 1.00000
18 -10.4696 1.00000
19 -10.3724 1.00000
20 -8.4018 1.00000
21 -7.7082 1.00000
22 -7.4349 1.00000
23 -7.3138 1.00000
24 -7.0430 1.00000
25 -6.8777 1.00000
26 -6.5096 1.00000
27 -5.4606 1.00000
28 -4.5388 1.00000
29 -1.1084 -0.00000
30 -0.5957 -0.00000
31 -0.3301 -0.00000
32 -0.3150 -0.00000
33 -0.0798 -0.00000
34 0.0232 -0.00000
35 0.0794 -0.00000
36 0.1668 -0.00000
37 0.2076 -0.00000
38 0.2194 -0.00000
39 0.2859 -0.00000
40 0.3291 -0.00000
41 0.3458 -0.00000
42 0.3905 -0.00000
43 0.4078 -0.00000
44 0.4849 -0.00000
45 0.5091 -0.00000
46 0.5144 -0.00000
47 0.5591 -0.00000
48 0.5751 -0.00000
49 0.6004 -0.00000
50 0.6360 -0.00000
51 0.6711 -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 -25.5316 1.00000
2 -24.9478 1.00000
3 -24.8775 1.00000
4 -18.5811 1.00000
5 -17.2871 1.00000
6 -16.8115 1.00000
7 -16.5413 1.00000
8 -13.6702 1.00000
9 -13.1176 1.00000
10 -11.9512 1.00000
11 -11.6657 1.00000
12 -11.0489 1.00000
13 -10.9682 1.00000
14 -10.8980 1.00000
15 -10.8119 1.00000
16 -10.7058 1.00000
17 -10.5678 1.00000
18 -10.3473 1.00000
19 -10.1509 1.00000
20 -8.1097 1.00000
21 -7.6236 1.00000
22 -7.2960 1.00000
23 -7.2132 1.00000
24 -6.8409 1.00000
25 -6.7784 1.00000
26 -6.4449 1.00000
27 -2.9433 -0.00000
28 -2.8485 -0.00000
29 -0.8236 -0.00000
30 -0.5172 -0.00000
31 -0.2154 -0.00000
32 -0.1936 -0.00000
33 -0.0415 -0.00000
34 0.1144 -0.00000
35 0.1766 -0.00000
36 0.1811 -0.00000
37 0.2786 -0.00000
38 0.3014 -0.00000
39 0.3389 -0.00000
40 0.3822 -0.00000
41 0.4374 -0.00000
42 0.4527 -0.00000
43 0.4925 -0.00000
44 0.5331 -0.00000
45 0.5544 -0.00000
46 0.5785 -0.00000
47 0.5999 -0.00000
48 0.6221 -0.00000
49 0.6456 -0.00000
50 0.6641 -0.00000
51 0.6957 -0.00000
52 0.7240 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.690 27.478 0.000 0.003 0.001 0.000 0.006 0.002
27.478 38.352 0.000 0.004 0.001 -0.000 0.008 0.002
0.000 0.000 4.367 0.002 -0.000 8.148 0.004 -0.000
0.003 0.004 0.002 4.370 -0.000 0.004 8.152 -0.000
0.001 0.001 -0.000 -0.000 4.366 -0.000 -0.000 8.146
0.000 -0.000 8.148 0.004 -0.000 15.210 0.008 -0.001
0.006 0.008 0.004 8.152 -0.000 0.008 15.218 -0.001
0.002 0.002 -0.000 -0.000 8.146 -0.001 -0.001 15.206
pseudopotential strength for first ion, spin component: 2
19.620 27.381 -0.011 -0.019 -0.001 -0.021 -0.035 -0.001
27.381 38.218 -0.016 -0.026 -0.001 -0.029 -0.048 -0.001
-0.011 -0.016 4.340 -0.005 -0.001 8.098 -0.010 -0.002
-0.019 -0.026 -0.005 4.333 -0.001 -0.010 8.084 -0.002
-0.001 -0.001 -0.001 -0.001 4.342 -0.002 -0.002 8.101
-0.021 -0.029 8.098 -0.010 -0.002 15.118 -0.018 -0.004
-0.035 -0.048 -0.010 8.084 -0.002 -0.018 15.092 -0.003
-0.001 -0.001 -0.002 -0.002 8.101 -0.004 -0.003 15.124
total augmentation occupancy for first ion, spin component: 1
10.214 -5.335 -1.475 -2.618 0.020 0.533 0.942 -0.015
-5.335 3.112 1.003 1.754 -0.024 -0.319 -0.554 0.015
-1.475 1.003 5.185 -1.087 -0.253 -1.669 0.444 0.113
-2.618 1.754 -1.087 3.342 -0.315 0.444 -0.920 0.118
0.020 -0.024 -0.253 -0.315 5.335 0.113 0.117 -1.720
0.533 -0.319 -1.669 0.444 0.113 0.566 -0.163 -0.045
0.942 -0.554 0.444 -0.920 0.117 -0.163 0.291 -0.043
-0.015 0.015 0.113 0.118 -1.720 -0.045 -0.043 0.580
total augmentation occupancy for first ion, spin component: 2
0.600 -0.402 -0.011 -0.035 -0.008 -0.012 -0.019 0.001
-0.402 0.370 0.144 0.285 0.020 -0.007 -0.015 -0.002
-0.011 0.144 0.238 0.236 0.012 -0.054 -0.007 0.001
-0.035 0.285 0.236 0.559 0.020 -0.008 -0.060 0.002
-0.008 0.020 0.012 0.020 0.114 0.001 0.001 -0.047
-0.012 -0.007 -0.054 -0.008 0.001 0.017 -0.004 -0.001
-0.019 -0.015 -0.007 -0.060 0.001 -0.004 0.010 -0.001
0.001 -0.002 0.001 0.002 -0.047 -0.001 -0.001 0.018
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1604.97543 1409.33055 244.80373 179.21023 -427.79843 -301.04565
Hartree 2108.79151 1953.49679 1106.03489 100.79729 -338.35658 -240.75188
E(xc) -214.36531 -214.24879 -215.08105 0.33577 -0.05347 0.06790
Local -4268.68353 -3919.05045 -1935.92555 -270.82400 760.64482 537.60237
n-local -86.49433 -90.48242 -95.41532 0.95538 -1.89326 -3.84438
augment 13.41585 14.26812 15.91471 -0.26583 0.45774 1.10424
Kinetic 838.41273 842.64287 875.39812 -10.18105 6.96530 6.77733
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0035021 -3.0991765 -3.3263310 0.0277849 -0.0338734 -0.0900801
in kB -0.4010119 -0.4137859 -0.4441143 0.0037097 -0.0045226 -0.0120270
external PRESSURE = -0.4196374 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.268E+02 -.471E+02 -.133E+03 0.266E+02 0.479E+02 0.134E+03 0.145E+00 -.809E+00 -.473E+00 -.231E-02 0.850E-03 -.164E-02
0.480E+02 0.116E+03 0.110E+02 -.478E+02 -.118E+03 -.966E+01 -.139E+00 0.285E+01 -.137E+01 0.286E-03 0.264E-02 0.475E-02
-.296E+02 -.791E+02 -.280E+02 0.302E+02 0.806E+02 0.283E+02 -.559E+00 -.151E+01 -.235E+00 -.375E-02 -.437E-02 0.110E-03
0.157E+03 0.109E+03 -.769E+02 -.163E+03 -.111E+03 0.789E+02 0.613E+01 0.219E+01 -.203E+01 0.909E-03 -.112E-02 -.435E-04
-.168E+03 -.111E+03 0.633E+02 0.172E+03 0.116E+03 -.658E+02 -.404E+01 -.494E+01 0.251E+01 0.188E-02 0.102E-02 -.225E-02
0.145E+03 -.150E+03 -.169E+02 -.150E+03 0.154E+03 0.185E+02 0.493E+01 -.449E+01 -.155E+01 -.151E-02 0.272E-02 -.877E-03
0.346E+02 0.247E+02 0.390E+02 -.380E+02 -.268E+02 -.432E+02 0.341E+01 0.207E+01 0.421E+01 -.420E-03 -.746E-04 0.128E-03
0.568E+01 -.521E+02 0.263E+02 -.633E+01 0.567E+02 -.292E+02 0.646E+00 -.459E+01 0.287E+01 -.378E-03 -.198E-03 0.382E-04
-.302E+02 -.956E+01 -.467E+02 0.333E+02 0.992E+01 0.514E+02 -.317E+01 -.359E+00 -.462E+01 -.433E-03 -.306E-03 -.139E-03
0.154E+02 0.757E+02 -.281E+02 -.152E+02 -.811E+02 0.297E+02 -.176E+00 0.544E+01 -.166E+01 0.336E-03 -.443E-03 0.485E-03
0.396E+02 -.165E+02 -.649E+02 -.413E+02 0.195E+02 0.693E+02 0.167E+01 -.304E+01 -.434E+01 -.647E-03 -.177E-04 0.359E-03
0.654E+02 0.163E+02 0.375E+02 -.692E+02 -.158E+02 -.416E+02 0.377E+01 -.458E+00 0.411E+01 -.308E-03 -.457E-03 -.697E-03
-.804E+02 0.109E+02 0.177E+02 0.856E+02 -.129E+02 -.186E+02 -.525E+01 0.199E+01 0.907E+00 -.125E-04 0.387E-03 0.162E-03
-.646E+01 -.381E+02 0.675E+02 0.445E+01 0.402E+02 -.723E+02 0.200E+01 -.215E+01 0.481E+01 0.131E-02 0.476E-04 -.187E-03
-.320E+02 -.618E+02 -.373E+02 0.324E+02 0.659E+02 0.411E+02 -.333E+00 -.408E+01 -.377E+01 -.111E-03 -.179E-03 -.225E-03
0.777E+02 0.551E+01 0.547E+01 -.827E+02 -.792E+01 -.585E+01 0.503E+01 0.241E+01 0.385E+00 -.159E-02 0.538E-03 -.980E-04
0.122E+02 -.459E+02 -.629E+02 -.115E+02 0.478E+02 0.680E+02 -.689E+00 -.189E+01 -.521E+01 -.231E-03 0.663E-03 0.501E-03
0.166E+02 -.691E+02 0.397E+02 -.165E+02 0.735E+02 -.433E+02 -.120E+00 -.442E+01 0.353E+01 -.190E-03 0.540E-03 -.314E-03
-.766E+02 0.194E+03 -.266E+02 0.102E+03 -.215E+03 0.175E+02 -.253E+02 0.216E+02 0.905E+01 -.634E-02 0.857E-02 0.513E-02
-.165E+03 0.145E+03 0.157E+02 0.173E+03 -.180E+03 -.181E+02 -.801E+01 0.347E+02 0.252E+01 -.798E-02 0.560E-02 -.300E-01
0.283E+02 -.634E+02 0.159E+03 -.176E+02 0.569E+02 -.189E+03 -.108E+02 0.647E+01 0.300E+02 -.101E-01 -.158E-01 -.202E-02
-----------------------------------------------------------------------------------------------
0.309E+02 -.469E+02 -.396E+02 -.711E-13 -.568E-13 -.284E-13 -.308E+02 0.469E+02 0.396E+02 -.316E-01 0.635E-03 -.268E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.43031 9.64620 10.81860 -0.016405 0.010576 0.007449
23.60423 9.88987 9.29601 -0.001798 0.022333 0.003615
24.16284 11.01523 9.66470 -0.015628 -0.027687 -0.003855
4.57428 7.74415 11.46286 -0.011120 -0.001965 -0.001496
8.70968 10.50663 9.65717 0.001747 0.004329 0.001271
4.47642 11.50521 10.20178 -0.001032 -0.008037 -0.003205
22.96398 9.51661 8.50043 0.004577 -0.006689 -0.004553
24.03633 11.94577 9.08977 -0.005094 0.009121 -0.010731
24.78305 11.09275 10.56399 0.016101 0.000900 0.013635
4.60860 6.69402 11.78460 0.001777 -0.006453 0.000455
4.25000 8.36031 12.31920 0.016361 0.006822 0.001981
3.83315 7.84173 10.65251 0.000822 0.009817 -0.007026
9.72305 10.12027 9.48323 0.005458 -0.024989 -0.001052
8.31706 10.92690 8.71802 -0.011524 0.002350 -0.011156
8.76463 11.31062 10.41037 0.013478 0.007163 0.001818
3.48766 11.02358 10.12898 0.006079 -0.000863 -0.002575
4.61938 11.87056 11.23288 -0.002978 -0.003251 -0.012289
4.50169 12.36425 9.51524 -0.002126 -0.005235 0.006171
5.87690 8.10137 11.00409 0.010314 0.000363 -0.006628
7.89710 9.41718 10.10322 0.004373 -0.000186 0.024490
5.50509 10.59287 9.81335 -0.013383 0.011581 0.003681
-----------------------------------------------------------------------------------
total drift: -0.008092 0.004870 -0.001428
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.3311353107 eV
energy without entropy= -112.3369332161 energy(sigma->0) = -112.33306795
d Force = 0.1164983E-03[ 0.847E-04, 0.148E-03] d Energy = 0.1476073E-03-0.311E-04
d Force = 0.8039643E-01[ 0.809E-01, 0.799E-01] d Ewald = 0.8039644E-01-0.150E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000148 1 .order -0.000116 -0.000148 -0.000085
(g-gl).g = 0.339E-03 g.g = 0.522E-03 gl.gl = 0.610E-03
g(Force) = 0.522E-03 g(Stress)= 0.000E+00 ortho =-0.360E-04
gamma = 0.55576
trial = 0.29528
opt step = 0.68813 (harmonic = 0.68813) maximal distance =0.00302089
next E = -112.331161 (d E = -0.00017)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 186( 1) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) : 0.1883612E-04 (-0.3769342E-02)
number of electron 54.0000066 magnetization 1.9999996
augmentation part 2.4465358 magnetization 0.0648330
free energy = -0.112331110155E+03 energy without entropy= -0.112336908061E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 186( 2) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.6185393E-04 (-0.8450776E-04)
number of electron 54.0000066 magnetization 1.9999996
augmentation part 2.4464462 magnetization 0.0648462
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9085
0.9085
free energy = -0.112331172009E+03 energy without entropy= -0.112336969915E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 186( 3) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1091007E-05 (-0.2385792E-05)
number of electron 54.0000066 magnetization 1.9999996
augmentation part 2.4464462 magnetization 0.0648462
free energy = -0.112331173100E+03 energy without entropy= -0.112336971006E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.0351 2 -59.0286 3 -58.9122 4 -59.7123 5 -59.5851
6 -59.7724 7 -42.8344 8 -42.3581 9 -42.3364 10 -41.9588
11 -42.0269 12 -41.9492 13 -41.8662 14 -41.7990 15 -41.9108
16 -42.0216 17 -42.0720 18 -42.0175 19 -80.5287 20 -80.4755
21 -80.6064
E-fermi : -4.3706 XC(G=0): -0.2775 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.6438 1.00000
2 -25.0622 1.00000
3 -24.9816 1.00000
4 -18.9741 1.00000
5 -17.3236 1.00000
6 -16.8435 1.00000
7 -16.5688 1.00000
8 -14.1522 1.00000
9 -13.2378 1.00000
10 -12.0210 1.00000
11 -11.7349 1.00000
12 -11.2821 1.00000
13 -11.1469 1.00000
14 -10.9310 1.00000
15 -10.8527 1.00000
16 -10.7263 1.00000
17 -10.5912 1.00000
18 -10.4714 1.00000
19 -10.3708 1.00000
20 -8.4031 1.00000
21 -7.7087 1.00000
22 -7.4356 1.00000
23 -7.3146 1.00000
24 -7.0400 1.00000
25 -6.8770 1.00000
26 -6.5099 1.00000
27 -5.4608 1.00000
28 -4.5390 1.00000
29 -1.1133 -0.00000
30 -0.5973 -0.00000
31 -0.3309 -0.00000
32 -0.3134 -0.00000
33 -0.0809 -0.00000
34 0.0216 -0.00000
35 0.0832 -0.00000
36 0.1670 -0.00000
37 0.2086 -0.00000
38 0.2200 -0.00000
39 0.2852 -0.00000
40 0.3275 -0.00000
41 0.3465 -0.00000
42 0.3898 -0.00000
43 0.4068 -0.00000
44 0.4892 -0.00000
45 0.5117 -0.00000
46 0.5157 -0.00000
47 0.5564 -0.00000
48 0.5731 -0.00000
49 0.6003 -0.00000
50 0.6362 -0.00000
51 0.6737 -0.00000
52 0.6866 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5294 1.00000
2 -24.9456 1.00000
3 -24.8752 1.00000
4 -18.5762 1.00000
5 -17.2870 1.00000
6 -16.8133 1.00000
7 -16.5415 1.00000
8 -13.6751 1.00000
9 -13.1165 1.00000
10 -11.9503 1.00000
11 -11.6643 1.00000
12 -11.0499 1.00000
13 -10.9662 1.00000
14 -10.8988 1.00000
15 -10.8123 1.00000
16 -10.7072 1.00000
17 -10.5663 1.00000
18 -10.3456 1.00000
19 -10.1535 1.00000
20 -8.1110 1.00000
21 -7.6238 1.00000
22 -7.2965 1.00000
23 -7.2140 1.00000
24 -6.8378 1.00000
25 -6.7777 1.00000
26 -6.4451 1.00000
27 -2.9425 -0.00000
28 -2.8492 -0.00000
29 -0.8285 -0.00000
30 -0.5171 -0.00000
31 -0.2176 -0.00000
32 -0.1927 -0.00000
33 -0.0413 -0.00000
34 0.1141 -0.00000
35 0.1742 -0.00000
36 0.1791 -0.00000
37 0.2815 -0.00000
38 0.3015 -0.00000
39 0.3394 -0.00000
40 0.3812 -0.00000
41 0.4387 -0.00000
42 0.4551 -0.00000
43 0.4894 -0.00000
44 0.5316 -0.00000
45 0.5526 -0.00000
46 0.5786 -0.00000
47 0.5991 -0.00000
48 0.6210 -0.00000
49 0.6435 -0.00000
50 0.6645 -0.00000
51 0.6936 -0.00000
52 0.7226 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.690 27.478 0.000 0.003 0.001 0.000 0.006 0.002
27.478 38.352 0.000 0.004 0.001 -0.000 0.008 0.002
0.000 0.000 4.367 0.002 -0.000 8.148 0.004 -0.000
0.003 0.004 0.002 4.370 -0.000 0.004 8.152 -0.000
0.001 0.001 -0.000 -0.000 4.366 -0.000 -0.000 8.146
0.000 -0.000 8.148 0.004 -0.000 15.210 0.008 -0.001
0.006 0.008 0.004 8.152 -0.000 0.008 15.218 -0.001
0.002 0.002 -0.000 -0.000 8.146 -0.001 -0.001 15.206
pseudopotential strength for first ion, spin component: 2
19.620 27.381 -0.011 -0.019 -0.001 -0.021 -0.035 -0.001
27.381 38.218 -0.016 -0.026 -0.001 -0.029 -0.048 -0.001
-0.011 -0.016 4.340 -0.005 -0.001 8.098 -0.010 -0.002
-0.019 -0.026 -0.005 4.333 -0.001 -0.010 8.084 -0.002
-0.001 -0.001 -0.001 -0.001 4.342 -0.002 -0.002 8.101
-0.021 -0.029 8.098 -0.010 -0.002 15.118 -0.018 -0.004
-0.035 -0.048 -0.010 8.084 -0.002 -0.018 15.092 -0.003
-0.001 -0.001 -0.002 -0.002 8.101 -0.004 -0.003 15.124
total augmentation occupancy for first ion, spin component: 1
10.208 -5.331 -1.472 -2.617 0.025 0.532 0.941 -0.017
-5.331 3.109 1.001 1.753 -0.027 -0.318 -0.554 0.016
-1.472 1.001 5.183 -1.086 -0.254 -1.668 0.444 0.114
-2.617 1.753 -1.086 3.339 -0.314 0.443 -0.919 0.117
0.025 -0.027 -0.254 -0.314 5.332 0.114 0.117 -1.719
0.532 -0.318 -1.668 0.443 0.114 0.566 -0.163 -0.045
0.941 -0.554 0.444 -0.919 0.117 -0.163 0.290 -0.043
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total augmentation occupancy for first ion, spin component: 2
0.600 -0.402 -0.011 -0.035 -0.008 -0.012 -0.019 0.001
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-0.012 -0.007 -0.054 -0.008 0.001 0.017 -0.004 -0.001
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0.001 -0.002 0.001 0.002 -0.047 -0.001 -0.001 0.018
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1605.07040 1409.15666 244.77426 178.95332 -427.75501 -300.79990
Hartree 2108.88880 1953.44971 1105.90645 100.73285 -338.36895 -240.60548
E(xc) -214.36473 -214.24824 -215.08020 0.33512 -0.05371 0.06803
Local -4268.86947 -3918.86763 -1935.73341 -270.53688 760.62089 537.22104
n-local -86.49527 -90.48656 -95.42001 0.95129 -1.89302 -3.84953
augment 13.41392 14.26694 15.91281 -0.26384 0.45896 1.10503
Kinetic 838.41921 842.64274 875.39333 -10.16358 6.96514 6.77474
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9929993 -3.1422420 -3.3026209 0.0082996 -0.0256982 -0.0860865
in kB -0.3996096 -0.4195357 -0.4409487 0.0011081 -0.0034311 -0.0114938
external PRESSURE = -0.4200314 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.266E+02 -.471E+02 -.133E+03 0.265E+02 0.479E+02 0.134E+03 0.137E+00 -.810E+00 -.477E+00 -.286E-02 0.956E-03 -.158E-02
0.478E+02 0.115E+03 0.110E+02 -.476E+02 -.118E+03 -.966E+01 -.129E+00 0.286E+01 -.134E+01 0.134E-03 0.294E-02 0.567E-02
-.296E+02 -.789E+02 -.281E+02 0.301E+02 0.804E+02 0.283E+02 -.567E+00 -.152E+01 -.249E+00 -.469E-02 -.581E-02 -.105E-03
0.157E+03 0.109E+03 -.769E+02 -.163E+03 -.111E+03 0.789E+02 0.614E+01 0.219E+01 -.204E+01 0.351E-03 -.253E-02 0.759E-03
-.168E+03 -.111E+03 0.634E+02 0.172E+03 0.116E+03 -.659E+02 -.404E+01 -.494E+01 0.250E+01 0.305E-02 0.121E-02 -.163E-02
0.145E+03 -.150E+03 -.169E+02 -.150E+03 0.154E+03 0.185E+02 0.494E+01 -.448E+01 -.156E+01 -.214E-02 0.363E-02 -.754E-03
0.347E+02 0.247E+02 0.390E+02 -.381E+02 -.268E+02 -.432E+02 0.343E+01 0.207E+01 0.422E+01 -.545E-03 -.166E-03 0.382E-04
0.570E+01 -.521E+02 0.263E+02 -.635E+01 0.567E+02 -.292E+02 0.648E+00 -.459E+01 0.287E+01 -.436E-03 -.140E-03 -.920E-04
-.301E+02 -.955E+01 -.467E+02 0.333E+02 0.991E+01 0.514E+02 -.317E+01 -.360E+00 -.462E+01 -.374E-03 -.400E-03 -.846E-04
0.154E+02 0.757E+02 -.280E+02 -.153E+02 -.812E+02 0.297E+02 -.175E+00 0.544E+01 -.166E+01 0.327E-03 -.664E-03 0.769E-03
0.396E+02 -.165E+02 -.650E+02 -.412E+02 0.195E+02 0.693E+02 0.167E+01 -.305E+01 -.434E+01 -.990E-03 -.164E-03 0.678E-03
0.654E+02 0.163E+02 0.375E+02 -.692E+02 -.158E+02 -.416E+02 0.377E+01 -.463E+00 0.411E+01 -.550E-03 -.812E-03 -.805E-03
-.804E+02 0.109E+02 0.178E+02 0.856E+02 -.129E+02 -.187E+02 -.525E+01 0.199E+01 0.915E+00 0.156E-03 0.526E-03 0.446E-03
-.641E+01 -.380E+02 0.675E+02 0.439E+01 0.402E+02 -.723E+02 0.200E+01 -.215E+01 0.480E+01 0.179E-02 0.249E-03 -.297E-03
-.321E+02 -.618E+02 -.373E+02 0.324E+02 0.659E+02 0.410E+02 -.336E+00 -.409E+01 -.377E+01 -.350E-04 -.212E-03 -.839E-04
0.777E+02 0.557E+01 0.549E+01 -.828E+02 -.801E+01 -.588E+01 0.504E+01 0.243E+01 0.387E+00 -.208E-02 0.748E-03 0.331E-05
0.122E+02 -.459E+02 -.629E+02 -.115E+02 0.478E+02 0.681E+02 -.690E+00 -.190E+01 -.521E+01 -.374E-03 0.826E-03 0.611E-03
0.167E+02 -.691E+02 0.397E+02 -.166E+02 0.735E+02 -.433E+02 -.119E+00 -.442E+01 0.353E+01 -.255E-03 0.607E-03 -.227E-03
-.765E+02 0.194E+03 -.264E+02 0.102E+03 -.216E+03 0.174E+02 -.253E+02 0.216E+02 0.906E+01 -.874E-02 0.115E-01 0.849E-02
-.165E+03 0.145E+03 0.153E+02 0.173E+03 -.180E+03 -.177E+02 -.805E+01 0.347E+02 0.245E+01 -.107E-01 0.699E-02 -.418E-01
0.281E+02 -.634E+02 0.159E+03 -.173E+02 0.570E+02 -.189E+03 -.108E+02 0.643E+01 0.300E+02 -.177E-01 -.219E-01 -.222E-02
-----------------------------------------------------------------------------------------------
0.309E+02 -.469E+02 -.396E+02 -.213E-13 0.000E+00 -.171E-12 -.309E+02 0.469E+02 0.396E+02 -.467E-01 -.261E-02 -.322E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.43018 9.64634 10.81906 -0.017973 0.003474 0.005007
23.60424 9.88946 9.29516 0.041779 0.077103 0.051281
24.16312 11.01530 9.66489 -0.037297 -0.063121 -0.020099
4.57381 7.74427 11.46277 0.009860 0.008613 -0.006836
8.70950 10.50664 9.65739 -0.004327 0.000364 -0.010705
4.47650 11.50505 10.20182 0.013606 -0.005681 -0.012122
22.96390 9.51651 8.50102 -0.015503 -0.017951 -0.033528
24.03610 11.94586 9.08965 -0.002863 0.003857 -0.004918
24.78305 11.09288 10.56465 0.011763 -0.001332 0.005222
4.60779 6.69429 11.78385 0.001638 -0.015735 0.004145
4.25074 8.36055 12.31918 0.012871 0.008586 0.007486
3.83292 7.84283 10.65276 -0.005247 0.010393 -0.013282
9.72260 10.12020 9.48202 0.005445 -0.024308 0.000459
8.31553 10.92645 8.71823 -0.008657 -0.000973 -0.002637
8.76520 11.31092 10.40999 0.014074 0.009254 0.004967
3.48893 11.02259 10.12873 -0.013657 -0.007599 -0.002859
4.61933 11.87024 11.23250 -0.003035 0.001972 0.001297
4.50139 12.36393 9.51536 -0.003777 0.000201 0.003248
5.87707 8.10094 11.00367 0.000110 0.005110 -0.004135
7.89762 9.41703 10.10494 0.005360 0.006776 0.022891
5.50593 10.59378 9.81334 -0.004171 0.000999 0.005117
-----------------------------------------------------------------------------------
total drift: -0.008796 0.004023 -0.002885
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.3311731001 eV
energy without entropy= -112.3369710055 energy(sigma->0) = -112.33310574
d Force = 0.3522493E-04[-0.422E-04, 0.113E-03] d Energy = 0.3778940E-04-0.256E-05
d Force = 0.1083765E+00[ 0.109E+00, 0.108E+00] d Ewald = 0.1083765E+00-0.364E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 187( 1) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.3077425E-05 (-0.2982746E-03)
number of electron 54.0000066 magnetization 1.9999996
augmentation part 2.4465703 magnetization 0.0648306
free energy = -0.112331175087E+03 energy without entropy= -0.112336972992E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 187( 2) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1495647E-04 (-0.8494728E-05)
number of electron 54.0000066 magnetization 1.9999996
augmentation part 2.4465828 magnetization 0.0648249
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7250
0.7250
free energy = -0.112331190043E+03 energy without entropy= -0.112336987948E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 187( 3) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.6815434E-05 (-0.2357081E-06)
number of electron 54.0000066 magnetization 1.9999996
augmentation part 2.4465828 magnetization 0.0648249
free energy = -0.112331196858E+03 energy without entropy= -0.112336994764E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.0348 2 -59.0290 3 -58.9122 4 -59.7118 5 -59.5857
6 -59.7720 7 -42.8302 8 -42.3587 9 -42.3362 10 -41.9586
11 -42.0257 12 -41.9472 13 -41.8671 14 -41.7998 15 -41.9105
16 -42.0198 17 -42.0709 18 -42.0177 19 -80.5288 20 -80.4748
21 -80.6059
E-fermi : -4.3702 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 -25.6440 1.00000
2 -25.0624 1.00000
3 -24.9818 1.00000
4 -18.9760 1.00000
5 -17.3233 1.00000
6 -16.8428 1.00000
7 -16.5686 1.00000
8 -14.1504 1.00000
9 -13.2378 1.00000
10 -12.0209 1.00000
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13 -11.1465 1.00000
14 -10.9304 1.00000
15 -10.8523 1.00000
16 -10.7256 1.00000
17 -10.5916 1.00000
18 -10.4710 1.00000
19 -10.3709 1.00000
20 -8.4025 1.00000
21 -7.7082 1.00000
22 -7.4350 1.00000
23 -7.3137 1.00000
24 -7.0411 1.00000
25 -6.8769 1.00000
26 -6.5092 1.00000
27 -5.4611 1.00000
28 -4.5386 1.00000
29 -1.1121 -0.00000
30 -0.5991 -0.00000
31 -0.3313 -0.00000
32 -0.3155 -0.00000
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35 0.0773 -0.00000
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40 0.3260 -0.00000
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44 0.4877 -0.00000
45 0.5103 -0.00000
46 0.5170 -0.00000
47 0.5552 -0.00000
48 0.5727 -0.00000
49 0.5987 -0.00000
50 0.6347 -0.00000
51 0.6749 -0.00000
52 0.6868 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5296 1.00000
2 -24.9458 1.00000
3 -24.8755 1.00000
4 -18.5782 1.00000
5 -17.2868 1.00000
6 -16.8126 1.00000
7 -16.5413 1.00000
8 -13.6733 1.00000
9 -13.1165 1.00000
10 -11.9502 1.00000
11 -11.6643 1.00000
12 -11.0494 1.00000
13 -10.9669 1.00000
14 -10.8983 1.00000
15 -10.8119 1.00000
16 -10.7065 1.00000
17 -10.5668 1.00000
18 -10.3458 1.00000
19 -10.1528 1.00000
20 -8.1102 1.00000
21 -7.6235 1.00000
22 -7.2960 1.00000
23 -7.2130 1.00000
24 -6.8389 1.00000
25 -6.7776 1.00000
26 -6.4444 1.00000
27 -2.9430 -0.00000
28 -2.8485 -0.00000
29 -0.8272 -0.00000
30 -0.5180 -0.00000
31 -0.2206 -0.00000
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48 0.6223 -0.00000
49 0.6426 -0.00000
50 0.6646 -0.00000
51 0.6943 -0.00000
52 0.7198 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.690 27.478 0.000 0.003 0.001 0.000 0.006 0.002
27.478 38.352 0.000 0.004 0.001 -0.000 0.008 0.002
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0.001 0.001 -0.000 -0.000 4.366 -0.000 -0.000 8.146
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0.002 0.002 -0.000 -0.000 8.146 -0.001 -0.001 15.206
pseudopotential strength for first ion, spin component: 2
19.620 27.381 -0.011 -0.019 -0.001 -0.021 -0.035 -0.001
27.381 38.218 -0.016 -0.026 -0.001 -0.029 -0.048 -0.001
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total augmentation occupancy for first ion, spin component: 1
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-2.617 1.753 -1.086 3.339 -0.314 0.444 -0.919 0.117
0.024 -0.026 -0.253 -0.314 5.333 0.113 0.117 -1.719
0.532 -0.318 -1.668 0.444 0.113 0.566 -0.163 -0.045
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total augmentation occupancy for first ion, spin component: 2
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0.001 -0.002 0.001 0.001 -0.047 -0.001 -0.001 0.018
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1605.04464 1409.20416 244.78222 179.02327 -427.76685 -300.86697
Hartree 2108.85210 1953.45736 1105.93829 100.75528 -338.36490 -240.64555
E(xc) -214.36570 -214.24921 -215.08110 0.33533 -0.05355 0.06797
Local -4268.80649 -3918.91466 -1935.78174 -270.62308 760.62611 537.32624
n-local -86.49512 -90.48523 -95.41857 0.95299 -1.89299 -3.84812
augment 13.41444 14.26710 15.91332 -0.26454 0.45859 1.10476
Kinetic 838.41567 842.63754 875.39293 -10.17084 6.96470 6.77531
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9963182 -3.1387917 -3.3105004 0.0084118 -0.0288925 -0.0863516
in kB -0.4000528 -0.4190751 -0.4420007 0.0011231 -0.0038576 -0.0115292
external PRESSURE = -0.4203762 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.267E+02 -.471E+02 -.133E+03 0.265E+02 0.479E+02 0.134E+03 0.142E+00 -.810E+00 -.475E+00 0.190E-04 0.519E-03 -.226E-03
0.478E+02 0.115E+03 0.111E+02 -.477E+02 -.118E+03 -.966E+01 -.131E+00 0.286E+01 -.135E+01 -.165E-02 -.205E-02 -.209E-02
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0.157E+03 0.109E+03 -.769E+02 -.163E+03 -.111E+03 0.789E+02 0.613E+01 0.219E+01 -.204E+01 -.128E-02 0.115E-02 -.808E-03
-.168E+03 -.111E+03 0.634E+02 0.172E+03 0.116E+03 -.659E+02 -.404E+01 -.494E+01 0.250E+01 -.111E-02 0.124E-03 0.135E-03
0.145E+03 -.150E+03 -.169E+02 -.150E+03 0.154E+03 0.185E+02 0.494E+01 -.449E+01 -.156E+01 0.736E-04 -.127E-02 -.970E-04
0.347E+02 0.247E+02 0.390E+02 -.381E+02 -.268E+02 -.432E+02 0.343E+01 0.207E+01 0.421E+01 -.808E-04 -.320E-04 -.689E-05
0.570E+01 -.521E+02 0.263E+02 -.635E+01 0.567E+02 -.292E+02 0.648E+00 -.459E+01 0.287E+01 -.365E-04 0.273E-03 0.147E-04
-.301E+02 -.955E+01 -.467E+02 0.333E+02 0.991E+01 0.514E+02 -.317E+01 -.360E+00 -.462E+01 0.124E-03 0.213E-03 0.326E-03
0.154E+02 0.757E+02 -.280E+02 -.153E+02 -.812E+02 0.297E+02 -.175E+00 0.544E+01 -.166E+01 -.279E-03 0.327E-03 -.279E-03
0.396E+02 -.165E+02 -.650E+02 -.412E+02 0.195E+02 0.693E+02 0.167E+01 -.305E+01 -.434E+01 0.245E-04 0.421E-04 -.416E-03
0.654E+02 0.163E+02 0.375E+02 -.692E+02 -.158E+02 -.416E+02 0.377E+01 -.462E+00 0.411E+01 0.804E-04 0.313E-03 0.183E-03
-.804E+02 0.109E+02 0.177E+02 0.856E+02 -.129E+02 -.186E+02 -.525E+01 0.199E+01 0.913E+00 0.994E-04 -.137E-03 -.273E-03
-.642E+01 -.380E+02 0.675E+02 0.441E+01 0.402E+02 -.723E+02 0.200E+01 -.215E+01 0.480E+01 -.520E-03 0.225E-04 -.176E-03
-.320E+02 -.618E+02 -.373E+02 0.324E+02 0.659E+02 0.411E+02 -.335E+00 -.408E+01 -.377E+01 -.141E-03 0.234E-03 0.111E-03
0.777E+02 0.556E+01 0.548E+01 -.828E+02 -.798E+01 -.587E+01 0.504E+01 0.242E+01 0.387E+00 0.886E-03 0.237E-04 -.427E-04
0.122E+02 -.459E+02 -.629E+02 -.115E+02 0.478E+02 0.681E+02 -.690E+00 -.190E+01 -.521E+01 -.650E-04 -.362E-03 -.655E-03
0.167E+02 -.691E+02 0.397E+02 -.165E+02 0.735E+02 -.433E+02 -.119E+00 -.442E+01 0.353E+01 -.189E-04 -.576E-03 0.266E-03
-.765E+02 0.194E+03 -.265E+02 0.102E+03 -.215E+03 0.174E+02 -.253E+02 0.216E+02 0.906E+01 0.667E-03 -.329E-02 -.400E-02
-.165E+03 0.145E+03 0.154E+02 0.173E+03 -.180E+03 -.178E+02 -.804E+01 0.347E+02 0.246E+01 0.235E-02 -.142E-02 0.141E-01
0.282E+02 -.634E+02 0.159E+03 -.174E+02 0.570E+02 -.189E+03 -.108E+02 0.644E+01 0.300E+02 0.335E-02 0.953E-02 0.181E-03
-----------------------------------------------------------------------------------------------
0.309E+02 -.469E+02 -.396E+02 -.284E-13 0.000E+00 0.284E-13 -.309E+02 0.469E+02 0.396E+02 0.334E-02 0.597E-02 0.680E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.43022 9.64631 10.81893 -0.017619 0.004759 0.006437
23.60423 9.88957 9.29539 0.031152 0.064643 0.038697
24.16304 11.01528 9.66484 -0.032473 -0.055852 -0.016270
4.57394 7.74423 11.46280 0.004605 0.005293 -0.005632
8.70955 10.50663 9.65733 -0.001909 0.001333 -0.007449
4.47648 11.50509 10.20181 0.009797 -0.005276 -0.010032
22.96392 9.51654 8.50086 -0.010743 -0.015366 -0.026193
24.03616 11.94584 9.08969 -0.003702 0.005005 -0.006691
24.78305 11.09285 10.56447 0.012615 -0.000903 0.007280
4.60801 6.69422 11.78405 0.001511 -0.013691 0.002963
4.25054 8.36048 12.31919 0.013620 0.008398 0.006407
3.83298 7.84253 10.65269 -0.004347 0.010279 -0.012246
9.72273 10.12022 9.48235 0.004847 -0.024272 -0.000022
8.31595 10.92658 8.71817 -0.009550 -0.000282 -0.004837
8.76505 11.31084 10.41010 0.013999 0.008517 0.003541
3.48858 11.02286 10.12879 -0.010111 -0.006819 -0.003132
4.61934 11.87033 11.23260 -0.003084 0.001051 -0.001393
4.50147 12.36402 9.51532 -0.003582 -0.000453 0.003361
5.87702 8.10106 11.00378 0.002275 0.003674 -0.005240
7.89748 9.41707 10.10447 0.007173 0.004942 0.026008
5.50570 10.59353 9.81334 -0.004474 0.005022 0.004444
-----------------------------------------------------------------------------------
total drift: -0.005762 0.005559 0.000635
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.3311968585 eV
energy without entropy= -112.3369947638 energy(sigma->0) = -112.33312949
d Force = 0.5062530E-05[-0.138E-05, 0.115E-04] d Energy = 0.2375833E-04-0.187E-04
d Force =-0.2969711E-01[-0.296E-01,-0.298E-01] d Ewald =-0.2969711E-01 0.666E-09
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 188( 1) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.6855282E-04 (-0.1117665E-02)
number of electron 54.0000067 magnetization 1.9999996
augmentation part 2.4464573 magnetization 0.0648484
free energy = -0.112331258596E+03 energy without entropy= -0.112337056501E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 188( 2) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.1927010E-04 (-0.2699898E-04)
number of electron 54.0000067 magnetization 1.9999996
augmentation part 2.4464714 magnetization 0.0648530
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8230
0.8230
free energy = -0.112331277866E+03 energy without entropy= -0.112337075771E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 188( 3) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.1271801E-05 (-0.6354393E-06)
number of electron 54.0000067 magnetization 1.9999996
augmentation part 2.4464714 magnetization 0.0648530
free energy = -0.112331279138E+03 energy without entropy= -0.112337077043E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.0351 2 -59.0278 3 -58.9123 4 -59.7121 5 -59.5851
6 -59.7724 7 -42.8302 8 -42.3554 9 -42.3335 10 -41.9588
11 -42.0268 12 -41.9491 13 -41.8656 14 -41.7985 15 -41.9103
16 -42.0220 17 -42.0723 18 -42.0184 19 -80.5282 20 -80.4745
21 -80.6068
E-fermi : -4.3706 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 -25.6435 1.00000
2 -25.0626 1.00000
3 -24.9806 1.00000
4 -18.9775 1.00000
5 -17.3231 1.00000
6 -16.8436 1.00000
7 -16.5680 1.00000
8 -14.1483 1.00000
9 -13.2375 1.00000
10 -12.0211 1.00000
11 -11.7342 1.00000
12 -11.2822 1.00000
13 -11.1470 1.00000
14 -10.9312 1.00000
15 -10.8524 1.00000
16 -10.7264 1.00000
17 -10.5910 1.00000
18 -10.4713 1.00000
19 -10.3698 1.00000
20 -8.4030 1.00000
21 -7.7084 1.00000
22 -7.4355 1.00000
23 -7.3144 1.00000
24 -7.0426 1.00000
25 -6.8765 1.00000
26 -6.5097 1.00000
27 -5.4583 1.00000
28 -4.5389 1.00000
29 -1.1094 -0.00000
30 -0.5985 -0.00000
31 -0.3311 -0.00000
32 -0.3124 -0.00000
33 -0.0830 -0.00000
34 0.0189 -0.00000
35 0.0762 -0.00000
36 0.1686 -0.00000
37 0.2024 -0.00000
38 0.2195 -0.00000
39 0.2872 -0.00000
40 0.3257 -0.00000
41 0.3464 -0.00000
42 0.3883 -0.00000
43 0.4088 -0.00000
44 0.4832 -0.00000
45 0.5098 -0.00000
46 0.5162 -0.00000
47 0.5577 -0.00000
48 0.5702 -0.00000
49 0.5997 -0.00000
50 0.6328 -0.00000
51 0.6754 -0.00000
52 0.6846 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5290 1.00000
2 -24.9459 1.00000
3 -24.8743 1.00000
4 -18.5796 1.00000
5 -17.2866 1.00000
6 -16.8135 1.00000
7 -16.5408 1.00000
8 -13.6714 1.00000
9 -13.1162 1.00000
10 -11.9503 1.00000
11 -11.6635 1.00000
12 -11.0501 1.00000
13 -10.9665 1.00000
14 -10.8990 1.00000
15 -10.8120 1.00000
16 -10.7073 1.00000
17 -10.5661 1.00000
18 -10.3446 1.00000
19 -10.1523 1.00000
20 -8.1109 1.00000
21 -7.6235 1.00000
22 -7.2964 1.00000
23 -7.2138 1.00000
24 -6.8405 1.00000
25 -6.7772 1.00000
26 -6.4448 1.00000
27 -2.9416 -0.00000
28 -2.8491 -0.00000
29 -0.8249 -0.00000
30 -0.5187 -0.00000
31 -0.2232 -0.00000
32 -0.2046 -0.00000
33 -0.0422 -0.00000
34 0.1145 -0.00000
35 0.1716 -0.00000
36 0.1759 -0.00000
37 0.2842 -0.00000
38 0.2950 -0.00000
39 0.3370 -0.00000
40 0.3733 -0.00000
41 0.4282 -0.00000
42 0.4523 -0.00000
43 0.4846 -0.00000
44 0.5265 -0.00000
45 0.5497 -0.00000
46 0.5770 -0.00000
47 0.5955 -0.00000
48 0.6219 -0.00000
49 0.6394 -0.00000
50 0.6641 -0.00000
51 0.6929 -0.00000
52 0.7151 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.690 27.478 0.000 0.003 0.001 0.000 0.006 0.002
27.478 38.352 0.000 0.004 0.001 0.000 0.008 0.002
0.000 0.000 4.367 0.002 -0.000 8.147 0.004 -0.000
0.003 0.004 0.002 4.370 -0.000 0.004 8.152 -0.000
0.001 0.001 -0.000 -0.000 4.366 -0.000 -0.000 8.145
0.000 0.000 8.147 0.004 -0.000 15.210 0.008 -0.001
0.006 0.008 0.004 8.152 -0.000 0.008 15.218 -0.001
0.002 0.002 -0.000 -0.000 8.145 -0.001 -0.001 15.206
pseudopotential strength for first ion, spin component: 2
19.620 27.381 -0.011 -0.019 -0.001 -0.021 -0.035 -0.001
27.381 38.218 -0.016 -0.026 -0.001 -0.029 -0.048 -0.001
-0.011 -0.016 4.340 -0.005 -0.001 8.098 -0.010 -0.002
-0.019 -0.026 -0.005 4.333 -0.001 -0.010 8.084 -0.002
-0.001 -0.001 -0.001 -0.001 4.342 -0.002 -0.002 8.101
-0.021 -0.029 8.098 -0.010 -0.002 15.118 -0.018 -0.004
-0.035 -0.048 -0.010 8.084 -0.002 -0.018 15.092 -0.003
-0.001 -0.001 -0.002 -0.002 8.101 -0.004 -0.003 15.124
total augmentation occupancy for first ion, spin component: 1
10.205 -5.330 -1.472 -2.616 0.025 0.532 0.941 -0.018
-5.330 3.109 1.000 1.753 -0.027 -0.318 -0.554 0.016
-1.472 1.000 5.183 -1.085 -0.254 -1.668 0.444 0.114
-2.616 1.753 -1.085 3.338 -0.313 0.443 -0.919 0.117
0.025 -0.027 -0.254 -0.313 5.331 0.114 0.117 -1.718
0.532 -0.318 -1.668 0.443 0.114 0.566 -0.162 -0.045
0.941 -0.554 0.444 -0.919 0.117 -0.162 0.290 -0.043
-0.018 0.016 0.114 0.117 -1.718 -0.045 -0.043 0.579
total augmentation occupancy for first ion, spin component: 2
0.600 -0.402 -0.011 -0.035 -0.008 -0.012 -0.019 0.001
-0.402 0.370 0.144 0.285 0.020 -0.007 -0.015 -0.002
-0.011 0.144 0.238 0.236 0.012 -0.054 -0.007 0.001
-0.035 0.285 0.236 0.559 0.020 -0.008 -0.060 0.002
-0.008 0.020 0.012 0.020 0.114 0.001 0.001 -0.047
-0.012 -0.007 -0.054 -0.008 0.001 0.017 -0.004 -0.001
-0.019 -0.015 -0.007 -0.060 0.001 -0.004 0.010 -0.001
0.001 -0.002 0.001 0.002 -0.047 -0.001 -0.001 0.018
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1605.08556 1409.24352 244.71710 178.91793 -427.73812 -300.72450
Hartree 2108.92915 1953.45594 1105.89548 100.70553 -338.38705 -240.54827
E(xc) -214.36529 -214.24866 -215.08064 0.33503 -0.05367 0.06813
Local -4268.93109 -3918.93752 -1935.67905 -270.46699 760.63278 537.08861
n-local -86.49412 -90.48387 -95.41633 0.95015 -1.89394 -3.84723
augment 13.41303 14.26545 15.91204 -0.26344 0.45928 1.10516
Kinetic 838.42468 842.64018 875.39298 -10.15826 6.96594 6.76714
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9939246 -3.1208124 -3.3142714 0.0199379 -0.0147718 -0.0909613
in kB -0.3997332 -0.4166746 -0.4425042 0.0026620 -0.0019722 -0.0121447
external PRESSURE = -0.4196373 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.266E+02 -.471E+02 -.133E+03 0.264E+02 0.479E+02 0.134E+03 0.140E+00 -.809E+00 -.479E+00 -.128E-02 0.372E-04 -.116E-02
0.479E+02 0.115E+03 0.111E+02 -.477E+02 -.118E+03 -.974E+01 -.136E+00 0.285E+01 -.135E+01 -.323E-02 -.319E-02 -.770E-03
-.297E+02 -.791E+02 -.281E+02 0.302E+02 0.805E+02 0.284E+02 -.558E+00 -.150E+01 -.244E+00 0.837E-03 0.300E-02 0.147E-02
0.157E+03 0.109E+03 -.768E+02 -.163E+03 -.111E+03 0.789E+02 0.614E+01 0.219E+01 -.204E+01 0.849E-04 -.173E-02 0.518E-03
-.168E+03 -.111E+03 0.635E+02 0.172E+03 0.116E+03 -.660E+02 -.404E+01 -.494E+01 0.251E+01 0.943E-03 0.327E-03 -.104E-02
0.145E+03 -.150E+03 -.169E+02 -.150E+03 0.154E+03 0.185E+02 0.494E+01 -.448E+01 -.156E+01 -.149E-02 0.180E-02 -.202E-04
0.347E+02 0.247E+02 0.390E+02 -.381E+02 -.268E+02 -.432E+02 0.343E+01 0.207E+01 0.421E+01 -.100E-03 -.731E-05 0.235E-03
0.570E+01 -.521E+02 0.263E+02 -.635E+01 0.566E+02 -.292E+02 0.647E+00 -.458E+01 0.287E+01 0.166E-04 -.996E-04 0.214E-03
-.301E+02 -.956E+01 -.467E+02 0.333E+02 0.992E+01 0.513E+02 -.317E+01 -.361E+00 -.462E+01 -.213E-03 0.979E-04 -.265E-03
0.154E+02 0.757E+02 -.280E+02 -.153E+02 -.812E+02 0.297E+02 -.174E+00 0.544E+01 -.166E+01 0.131E-03 -.376E-04 0.277E-03
0.396E+02 -.165E+02 -.650E+02 -.412E+02 0.195E+02 0.693E+02 0.167E+01 -.305E+01 -.434E+01 -.446E-03 -.248E-03 0.203E-03
0.654E+02 0.162E+02 0.375E+02 -.692E+02 -.158E+02 -.416E+02 0.377E+01 -.465E+00 0.411E+01 -.129E-03 -.465E-03 -.210E-03
-.803E+02 0.109E+02 0.178E+02 0.856E+02 -.129E+02 -.187E+02 -.525E+01 0.199E+01 0.916E+00 -.250E-03 0.422E-03 0.204E-03
-.639E+01 -.380E+02 0.675E+02 0.438E+01 0.402E+02 -.723E+02 0.201E+01 -.214E+01 0.480E+01 0.824E-03 -.392E-04 0.733E-04
-.321E+02 -.618E+02 -.373E+02 0.324E+02 0.659E+02 0.410E+02 -.337E+00 -.409E+01 -.377E+01 -.124E-03 -.344E-03 -.292E-03
0.777E+02 0.559E+01 0.549E+01 -.828E+02 -.802E+01 -.588E+01 0.504E+01 0.243E+01 0.388E+00 -.115E-02 0.223E-03 0.224E-04
0.122E+02 -.459E+02 -.629E+02 -.115E+02 0.478E+02 0.681E+02 -.690E+00 -.190E+01 -.521E+01 -.148E-03 0.468E-03 0.551E-03
0.167E+02 -.691E+02 0.397E+02 -.166E+02 0.735E+02 -.433E+02 -.118E+00 -.443E+01 0.353E+01 -.103E-03 0.565E-03 -.312E-03
-.765E+02 0.194E+03 -.264E+02 0.102E+03 -.216E+03 0.173E+02 -.253E+02 0.216E+02 0.906E+01 -.466E-02 0.498E-02 0.505E-02
-.165E+03 0.145E+03 0.152E+02 0.173E+03 -.180E+03 -.175E+02 -.806E+01 0.347E+02 0.243E+01 -.742E-02 0.341E-02 -.258E-01
0.280E+02 -.635E+02 0.159E+03 -.172E+02 0.571E+02 -.189E+03 -.108E+02 0.642E+01 0.300E+02 -.638E-02 -.139E-01 -.285E-02
-----------------------------------------------------------------------------------------------
0.309E+02 -.469E+02 -.395E+02 0.568E-13 0.142E-13 0.568E-13 -.309E+02 0.469E+02 0.396E+02 -.243E-01 -.476E-02 -.239E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.43006 9.64640 10.81920 -0.014690 0.001730 0.004247
23.60442 9.88974 9.29519 0.019527 0.041261 0.033368
24.16300 11.01499 9.66484 -0.017562 -0.024737 -0.007318
4.57373 7.74433 11.46272 0.013045 0.008328 -0.007017
8.70945 10.50664 9.65739 -0.003078 -0.000644 -0.010587
4.47657 11.50498 10.20177 0.011944 -0.004255 -0.011400
22.96382 9.51640 8.50100 -0.008851 -0.014051 -0.025515
24.03602 11.94591 9.08959 -0.002051 -0.002548 -0.000994
24.78312 11.09291 10.56484 0.006275 -0.002581 -0.002607
4.60761 6.69428 11.78370 0.001321 -0.014678 0.003663
4.25098 8.36065 12.31922 0.011953 0.008353 0.007654
3.83284 7.84314 10.65274 -0.005791 0.010272 -0.013525
9.72253 10.12004 9.48175 0.003230 -0.022628 0.000575
8.31514 10.92635 8.71825 -0.007997 -0.001848 -0.000927
8.76541 11.31104 10.40993 0.014207 0.008477 0.003690
3.48915 11.02233 10.12865 -0.015932 -0.008091 -0.003085
4.61930 11.87017 11.23241 -0.003203 0.002818 0.003149
4.50130 12.36386 9.51540 -0.004003 0.001956 0.001636
5.87712 8.10087 11.00355 -0.003148 0.005096 -0.004057
7.89778 9.41703 10.10548 0.004654 0.009069 0.025133
5.50609 10.59401 9.81336 0.000150 -0.001299 0.003915
-----------------------------------------------------------------------------------
total drift: -0.007358 0.003485 -0.000019
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.3312791378 eV
energy without entropy= -112.3370770431 energy(sigma->0) = -112.33321177
d Force = 0.7881684E-04[ 0.621E-04, 0.955E-04] d Energy = 0.8227929E-04-0.346E-05
d Force =-0.1515711E-01[-0.149E-01,-0.154E-01] d Ewald =-0.1515710E-01-0.104E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000082 1 .order -0.000079 -0.000095 -0.000062
(g-gl).g = 0.843E-03 g.g = 0.772E-03 gl.gl = 0.522E-03
g(Force) = 0.772E-03 g(Stress)= 0.000E+00 ortho = 0.129E-04
gamma = 1.61358
trial = 0.12049
opt step = 0.34496 (harmonic = 0.34496) maximal distance =0.00287635
next E = -112.331334 (d E = -0.00014)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 189( 1) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) : 0.8539256E-05 (-0.3832323E-02)
number of electron 54.0000069 magnetization 1.9999996
augmentation part 2.4462840 magnetization 0.0648938
free energy = -0.112331269327E+03 energy without entropy= -0.112337067232E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 189( 2) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.5202659E-04 (-0.8699303E-04)
number of electron 54.0000068 magnetization 1.9999996
augmentation part 2.4463083 magnetization 0.0648996
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8918
0.8918
free energy = -0.112331321353E+03 energy without entropy= -0.112337119259E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 189( 3) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) : 0.3313085E-05 (-0.2261133E-05)
number of electron 54.0000068 magnetization 1.9999996
augmentation part 2.4463083 magnetization 0.0648996
free energy = -0.112331318040E+03 energy without entropy= -0.112337115946E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.0354 2 -59.0259 3 -58.9130 4 -59.7119 5 -59.5851
6 -59.7708 7 -42.8298 8 -42.3495 9 -42.3286 10 -41.9603
11 -42.0288 12 -41.9520 13 -41.8639 14 -41.7962 15 -41.9101
16 -42.0254 17 -42.0747 18 -42.0197 19 -80.5266 20 -80.4737
21 -80.6079
E-fermi : -4.3710 XC(G=0): -0.2794 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.6423 1.00000
2 -25.0625 1.00000
3 -24.9782 1.00000
4 -18.9807 1.00000
5 -17.3225 1.00000
6 -16.8447 1.00000
7 -16.5672 1.00000
8 -14.1444 1.00000
9 -13.2367 1.00000
10 -12.0209 1.00000
11 -11.7325 1.00000
12 -11.2814 1.00000
13 -11.1477 1.00000
14 -10.9321 1.00000
15 -10.8526 1.00000
16 -10.7274 1.00000
17 -10.5898 1.00000
18 -10.4721 1.00000
19 -10.3676 1.00000
20 -8.4037 1.00000
21 -7.7085 1.00000
22 -7.4361 1.00000
23 -7.3153 1.00000
24 -7.0455 1.00000
25 -6.8756 1.00000
26 -6.5103 1.00000
27 -5.4534 1.00000
28 -4.5394 1.00000
29 -1.1046 -0.00000
30 -0.5960 -0.00000
31 -0.3317 -0.00000
32 -0.3073 -0.00000
33 -0.0805 -0.00000
34 0.0200 -0.00000
35 0.0773 -0.00000
36 0.1719 -0.00000
37 0.2008 -0.00000
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42 0.3930 -0.00000
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46 0.5146 -0.00000
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48 0.5713 -0.00000
49 0.6056 -0.00000
50 0.6302 -0.00000
51 0.6781 -0.00000
52 0.6837 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5278 1.00000
2 -24.9458 1.00000
3 -24.8719 1.00000
4 -18.5825 1.00000
5 -17.2859 1.00000
6 -16.8145 1.00000
7 -16.5399 1.00000
8 -13.6679 1.00000
9 -13.1152 1.00000
10 -11.9501 1.00000
11 -11.6620 1.00000
12 -11.0511 1.00000
13 -10.9658 1.00000
14 -10.8998 1.00000
15 -10.8119 1.00000
16 -10.7084 1.00000
17 -10.5651 1.00000
18 -10.3423 1.00000
19 -10.1517 1.00000
20 -8.1117 1.00000
21 -7.6234 1.00000
22 -7.2968 1.00000
23 -7.2147 1.00000
24 -6.8436 1.00000
25 -6.7764 1.00000
26 -6.4452 1.00000
27 -2.9393 -0.00000
28 -2.8500 -0.00000
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31 -0.2220 -0.00000
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34 0.1134 -0.00000
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38 0.2945 -0.00000
39 0.3358 -0.00000
40 0.3746 -0.00000
41 0.4299 -0.00000
42 0.4513 -0.00000
43 0.4855 -0.00000
44 0.5259 -0.00000
45 0.5508 -0.00000
46 0.5750 -0.00000
47 0.5937 -0.00000
48 0.6257 -0.00000
49 0.6378 -0.00000
50 0.6672 -0.00000
51 0.6953 -0.00000
52 0.7120 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.690 27.478 0.000 0.003 0.001 0.000 0.006 0.002
27.478 38.352 0.000 0.004 0.001 0.000 0.008 0.002
0.000 0.000 4.367 0.002 -0.000 8.147 0.004 -0.000
0.003 0.004 0.002 4.370 -0.000 0.004 8.152 -0.000
0.001 0.001 -0.000 -0.000 4.366 -0.000 -0.000 8.145
0.000 0.000 8.147 0.004 -0.000 15.210 0.008 -0.001
0.006 0.008 0.004 8.152 -0.000 0.008 15.218 -0.001
0.002 0.002 -0.000 -0.000 8.145 -0.001 -0.001 15.206
pseudopotential strength for first ion, spin component: 2
19.620 27.381 -0.011 -0.019 -0.001 -0.021 -0.035 -0.001
27.381 38.218 -0.015 -0.026 -0.001 -0.029 -0.048 -0.001
-0.011 -0.015 4.340 -0.005 -0.001 8.098 -0.010 -0.002
-0.019 -0.026 -0.005 4.333 -0.001 -0.010 8.084 -0.002
-0.001 -0.001 -0.001 -0.001 4.342 -0.002 -0.002 8.101
-0.021 -0.029 8.098 -0.010 -0.002 15.118 -0.018 -0.004
-0.035 -0.048 -0.010 8.084 -0.002 -0.018 15.092 -0.003
-0.001 -0.001 -0.002 -0.002 8.101 -0.004 -0.003 15.124
total augmentation occupancy for first ion, spin component: 1
10.200 -5.326 -1.469 -2.615 0.028 0.531 0.940 -0.019
-5.326 3.107 0.998 1.752 -0.029 -0.317 -0.554 0.017
-1.469 0.998 5.182 -1.085 -0.255 -1.668 0.443 0.114
-2.615 1.752 -1.085 3.335 -0.311 0.443 -0.918 0.116
0.028 -0.029 -0.255 -0.311 5.328 0.114 0.116 -1.717
0.531 -0.317 -1.668 0.443 0.114 0.566 -0.162 -0.045
0.940 -0.554 0.443 -0.918 0.116 -0.162 0.290 -0.043
-0.019 0.017 0.114 0.116 -1.717 -0.045 -0.043 0.579
total augmentation occupancy for first ion, spin component: 2
0.600 -0.402 -0.011 -0.035 -0.008 -0.012 -0.019 0.001
-0.402 0.370 0.144 0.285 0.019 -0.007 -0.015 -0.002
-0.011 0.144 0.238 0.236 0.012 -0.054 -0.007 0.001
-0.035 0.285 0.236 0.559 0.019 -0.008 -0.061 0.002
-0.008 0.019 0.012 0.019 0.114 0.001 0.001 -0.046
-0.012 -0.007 -0.054 -0.008 0.001 0.017 -0.004 -0.001
-0.019 -0.015 -0.007 -0.061 0.001 -0.004 0.010 -0.001
0.001 -0.002 0.001 0.002 -0.046 -0.001 -0.001 0.018
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1605.16068 1409.31554 244.59682 178.72188 -427.68408 -300.45814
Hartree 2109.06390 1953.44870 1105.81668 100.62161 -338.43005 -240.36885
E(xc) -214.36489 -214.24796 -215.08009 0.33453 -0.05382 0.06843
Local -4269.15185 -3918.97415 -1935.48991 -270.18703 760.64711 536.64809
n-local -86.49426 -90.48190 -95.41242 0.94608 -1.89691 -3.84304
augment 13.41079 14.26256 15.90996 -0.26163 0.46065 1.10578
Kinetic 838.44026 842.64174 875.38925 -10.13744 6.96988 6.75144
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9912174 -3.0913232 -3.3255681 0.0379859 0.0127728 -0.0962926
in kB -0.3993717 -0.4127373 -0.4440125 0.0050717 0.0017054 -0.0128565
external PRESSURE = -0.4187072 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.264E+02 -.471E+02 -.133E+03 0.263E+02 0.479E+02 0.134E+03 0.140E+00 -.806E+00 -.485E+00 -.249E-02 0.571E-03 -.197E-02
0.479E+02 0.116E+03 0.113E+02 -.477E+02 -.118E+03 -.988E+01 -.146E+00 0.284E+01 -.135E+01 -.564E-02 -.589E-02 -.149E-02
-.298E+02 -.792E+02 -.282E+02 0.303E+02 0.807E+02 0.285E+02 -.546E+00 -.148E+01 -.241E+00 0.117E-02 0.440E-02 0.216E-02
0.157E+03 0.109E+03 -.768E+02 -.163E+03 -.111E+03 0.788E+02 0.614E+01 0.219E+01 -.204E+01 -.341E-03 -.366E-02 0.122E-02
-.168E+03 -.111E+03 0.636E+02 0.172E+03 0.116E+03 -.661E+02 -.403E+01 -.494E+01 0.251E+01 0.233E-02 0.118E-02 -.127E-02
0.145E+03 -.150E+03 -.169E+02 -.150E+03 0.154E+03 0.185E+02 0.495E+01 -.448E+01 -.156E+01 -.226E-02 0.313E-02 -.131E-03
0.347E+02 0.247E+02 0.389E+02 -.381E+02 -.268E+02 -.432E+02 0.343E+01 0.208E+01 0.421E+01 -.634E-04 0.714E-05 0.434E-03
0.570E+01 -.520E+02 0.263E+02 -.634E+01 0.566E+02 -.291E+02 0.646E+00 -.458E+01 0.286E+01 0.219E-04 -.176E-03 0.244E-03
-.301E+02 -.958E+01 -.467E+02 0.332E+02 0.994E+01 0.513E+02 -.316E+01 -.364E+00 -.461E+01 -.308E-03 0.745E-04 -.468E-03
0.155E+02 0.757E+02 -.280E+02 -.153E+02 -.812E+02 0.296E+02 -.173E+00 0.545E+01 -.166E+01 0.261E-03 -.134E-03 0.619E-03
0.395E+02 -.165E+02 -.650E+02 -.412E+02 0.196E+02 0.693E+02 0.166E+01 -.305E+01 -.434E+01 -.943E-03 -.556E-03 0.433E-03
0.654E+02 0.162E+02 0.375E+02 -.692E+02 -.157E+02 -.416E+02 0.377E+01 -.470E+00 0.411E+01 -.252E-03 -.986E-03 -.345E-03
-.803E+02 0.109E+02 0.179E+02 0.856E+02 -.129E+02 -.188E+02 -.525E+01 0.200E+01 0.922E+00 -.172E-03 0.765E-03 0.506E-03
-.634E+01 -.380E+02 0.675E+02 0.432E+01 0.401E+02 -.723E+02 0.201E+01 -.214E+01 0.479E+01 0.164E-02 0.150E-03 -.289E-04
-.321E+02 -.618E+02 -.372E+02 0.325E+02 0.659E+02 0.410E+02 -.341E+00 -.409E+01 -.377E+01 -.238E-03 -.518E-03 -.281E-03
0.778E+02 0.565E+01 0.551E+01 -.828E+02 -.809E+01 -.591E+01 0.504E+01 0.243E+01 0.389E+00 -.172E-02 0.673E-03 0.110E-03
0.123E+02 -.459E+02 -.629E+02 -.116E+02 0.478E+02 0.681E+02 -.689E+00 -.190E+01 -.522E+01 -.280E-03 0.690E-03 0.568E-03
0.167E+02 -.691E+02 0.397E+02 -.166E+02 0.736E+02 -.433E+02 -.116E+00 -.443E+01 0.353E+01 -.103E-03 0.611E-03 -.261E-03
-.764E+02 0.194E+03 -.262E+02 0.102E+03 -.216E+03 0.171E+02 -.253E+02 0.216E+02 0.908E+01 -.936E-02 0.875E-02 0.946E-02
-.165E+03 0.145E+03 0.148E+02 0.173E+03 -.180E+03 -.170E+02 -.810E+01 0.347E+02 0.236E+01 -.140E-01 0.645E-02 -.458E-01
0.278E+02 -.635E+02 0.159E+03 -.169E+02 0.571E+02 -.189E+03 -.109E+02 0.640E+01 0.300E+02 -.138E-01 -.233E-01 -.469E-02
-----------------------------------------------------------------------------------------------
0.310E+02 -.469E+02 -.395E+02 -.142E-13 0.497E-13 -.568E-13 -.309E+02 0.469E+02 0.395E+02 -.466E-01 -.782E-02 -.410E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.42975 9.64659 10.81969 -0.010599 -0.003899 0.001529
23.60476 9.89007 9.29482 -0.001981 -0.001695 0.023341
24.16291 11.01446 9.66485 0.010070 0.034381 0.010358
4.57334 7.74450 11.46258 0.029105 0.013357 -0.009801
8.70926 10.50667 9.65751 -0.003708 -0.004455 -0.017053
4.47675 11.50477 10.20170 0.016754 -0.002248 -0.014794
22.96363 9.51613 8.50126 -0.005590 -0.011843 -0.024341
24.03577 11.94604 9.08941 0.000978 -0.017131 0.009880
24.78325 11.09303 10.56553 -0.005989 -0.005805 -0.021649
4.60688 6.69438 11.78304 0.000848 -0.016701 0.004753
4.25181 8.36096 12.31927 0.008904 0.008370 0.010356
3.83257 7.84426 10.65284 -0.009026 0.010320 -0.016260
9.72217 10.11972 9.48063 -0.001018 -0.019261 0.001754
8.31363 10.92593 8.71840 -0.005213 -0.005340 0.006982
8.76609 11.31141 10.40962 0.014679 0.007780 0.003078
3.49020 11.02134 10.12839 -0.029042 -0.011817 -0.003256
4.61923 11.86988 11.23204 -0.003394 0.006767 0.013458
4.50099 12.36355 9.51555 -0.005115 0.007869 -0.002621
5.87730 8.10052 11.00310 -0.013347 0.007770 -0.001866
7.89834 9.41695 10.10735 0.001361 0.017466 0.023313
5.50681 10.59490 9.81339 0.011323 -0.013884 0.002838
-----------------------------------------------------------------------------------
total drift: -0.007546 0.002168 -0.000912
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.3313180402 eV
energy without entropy= -112.3371159456 energy(sigma->0) = -112.33325068
d Force = 0.5805143E-04[ 0.347E-06, 0.116E-03] d Energy = 0.3890244E-04 0.191E-04
d Force =-0.2685046E-01[-0.259E-01,-0.278E-01] d Ewald =-0.2685039E-01-0.694E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 190( 1) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.6760287E-04 (-0.6839103E-03)
number of electron 54.0000068 magnetization 1.9999996
augmentation part 2.4462421 magnetization 0.0648859
free energy = -0.112331388956E+03 energy without entropy= -0.112337186862E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 190( 2) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.1591711E-04 (-0.1362715E-04)
number of electron 54.0000068 magnetization 1.9999996
augmentation part 2.4463283 magnetization 0.0648819
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9468
0.9468
free energy = -0.112331404873E+03 energy without entropy= -0.112337202779E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 190( 3) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.3092054E-05 (-0.3472583E-06)
number of electron 54.0000068 magnetization 1.9999996
augmentation part 2.4463283 magnetization 0.0648819
free energy = -0.112331407965E+03 energy without entropy= -0.112337205871E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.0355 2 -59.0261 3 -58.9125 4 -59.7120 5 -59.5856
6 -59.7705 7 -42.8275 8 -42.3506 9 -42.3293 10 -41.9589
11 -42.0277 12 -41.9500 13 -41.8636 14 -41.7972 15 -41.9082
16 -42.0233 17 -42.0734 18 -42.0206 19 -80.5267 20 -80.4730
21 -80.6089
E-fermi : -4.3709 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 -25.6432 1.00000
2 -25.0642 1.00000
3 -24.9781 1.00000
4 -18.9804 1.00000
5 -17.3218 1.00000
6 -16.8442 1.00000
7 -16.5661 1.00000
8 -14.1436 1.00000
9 -13.2368 1.00000
10 -12.0214 1.00000
11 -11.7323 1.00000
12 -11.2812 1.00000
13 -11.1478 1.00000
14 -10.9322 1.00000
15 -10.8523 1.00000
16 -10.7270 1.00000
17 -10.5902 1.00000
18 -10.4724 1.00000
19 -10.3669 1.00000
20 -8.4031 1.00000
21 -7.7079 1.00000
22 -7.4360 1.00000
23 -7.3150 1.00000
24 -7.0456 1.00000
25 -6.8752 1.00000
26 -6.5102 1.00000
27 -5.4531 1.00000
28 -4.5393 1.00000
29 -1.1046 -0.00000
30 -0.5955 -0.00000
31 -0.3317 -0.00000
32 -0.3116 -0.00000
33 -0.0804 -0.00000
34 0.0205 -0.00000
35 0.0744 -0.00000
36 0.1746 -0.00000
37 0.1991 -0.00000
38 0.2206 -0.00000
39 0.2904 -0.00000
40 0.3293 -0.00000
41 0.3496 -0.00000
42 0.3936 -0.00000
43 0.4127 -0.00000
44 0.4830 -0.00000
45 0.5104 -0.00000
46 0.5135 -0.00000
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48 0.5728 -0.00000
49 0.6090 -0.00000
50 0.6283 -0.00000
51 0.6819 -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 -25.5287 1.00000
2 -24.9475 1.00000
3 -24.8718 1.00000
4 -18.5823 1.00000
5 -17.2853 1.00000
6 -16.8140 1.00000
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8 -13.6669 1.00000
9 -13.1153 1.00000
10 -11.9506 1.00000
11 -11.6617 1.00000
12 -11.0511 1.00000
13 -10.9656 1.00000
14 -10.8999 1.00000
15 -10.8116 1.00000
16 -10.7079 1.00000
17 -10.5655 1.00000
18 -10.3417 1.00000
19 -10.1522 1.00000
20 -8.1112 1.00000
21 -7.6228 1.00000
22 -7.2967 1.00000
23 -7.2146 1.00000
24 -6.8437 1.00000
25 -6.7760 1.00000
26 -6.4452 1.00000
27 -2.9394 -0.00000
28 -2.8497 -0.00000
29 -0.8205 -0.00000
30 -0.5194 -0.00000
31 -0.2208 -0.00000
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33 -0.0397 -0.00000
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35 0.1745 -0.00000
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37 0.2860 -0.00000
38 0.2984 -0.00000
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40 0.3743 -0.00000
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42 0.4494 -0.00000
43 0.4879 -0.00000
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48 0.6281 -0.00000
49 0.6392 -0.00000
50 0.6706 -0.00000
51 0.7013 -0.00000
52 0.7114 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.690 27.478 0.000 0.003 0.001 0.000 0.006 0.002
27.478 38.352 0.000 0.004 0.001 0.000 0.008 0.002
0.000 0.000 4.367 0.002 -0.000 8.147 0.004 -0.000
0.003 0.004 0.002 4.370 -0.000 0.004 8.152 -0.000
0.001 0.001 -0.000 -0.000 4.366 -0.000 -0.000 8.145
0.000 0.000 8.147 0.004 -0.000 15.210 0.008 -0.001
0.006 0.008 0.004 8.152 -0.000 0.008 15.218 -0.001
0.002 0.002 -0.000 -0.000 8.145 -0.001 -0.001 15.206
pseudopotential strength for first ion, spin component: 2
19.620 27.381 -0.011 -0.019 -0.001 -0.021 -0.035 -0.001
27.381 38.218 -0.015 -0.026 -0.001 -0.029 -0.048 -0.001
-0.011 -0.015 4.340 -0.005 -0.001 8.098 -0.010 -0.002
-0.019 -0.026 -0.005 4.333 -0.001 -0.010 8.084 -0.002
-0.001 -0.001 -0.001 -0.001 4.342 -0.002 -0.002 8.101
-0.021 -0.029 8.098 -0.010 -0.002 15.118 -0.018 -0.003
-0.035 -0.048 -0.010 8.084 -0.002 -0.018 15.092 -0.003
-0.001 -0.001 -0.002 -0.002 8.101 -0.003 -0.003 15.124
total augmentation occupancy for first ion, spin component: 1
10.199 -5.326 -1.468 -2.615 0.028 0.530 0.940 -0.019
-5.326 3.107 0.997 1.752 -0.030 -0.317 -0.554 0.017
-1.468 0.997 5.183 -1.085 -0.255 -1.668 0.444 0.114
-2.615 1.752 -1.085 3.334 -0.309 0.443 -0.918 0.115
0.028 -0.030 -0.255 -0.309 5.327 0.114 0.115 -1.717
0.530 -0.317 -1.668 0.443 0.114 0.566 -0.162 -0.045
0.940 -0.554 0.444 -0.918 0.115 -0.162 0.290 -0.042
-0.019 0.017 0.114 0.115 -1.717 -0.045 -0.042 0.579
total augmentation occupancy for first ion, spin component: 2
0.600 -0.402 -0.011 -0.035 -0.008 -0.012 -0.019 0.001
-0.402 0.370 0.144 0.285 0.019 -0.007 -0.015 -0.002
-0.011 0.144 0.238 0.236 0.012 -0.054 -0.007 0.001
-0.035 0.285 0.236 0.559 0.019 -0.008 -0.060 0.002
-0.008 0.019 0.012 0.019 0.114 0.001 0.001 -0.046
-0.012 -0.007 -0.054 -0.008 0.001 0.017 -0.004 -0.001
-0.019 -0.015 -0.007 -0.060 0.001 -0.004 0.010 -0.001
0.001 -0.002 0.001 0.002 -0.046 -0.001 -0.001 0.018
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1605.24439 1409.32448 244.57502 178.65982 -427.84101 -300.37479
Hartree 2109.12428 1953.44167 1105.80662 100.62092 -338.49433 -240.28875
E(xc) -214.36323 -214.24645 -215.07849 0.33445 -0.05398 0.06832
Local -4269.29787 -3918.97683 -1935.46482 -270.13663 760.84763 536.47868
n-local -86.48925 -90.47475 -95.40550 0.94473 -1.89917 -3.84049
augment 13.41113 14.26278 15.91012 -0.26099 0.46195 1.10608
Kinetic 838.42686 842.62763 875.36820 -10.12598 6.98546 6.74701
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9995381 -3.0973255 -3.3447126 0.0363214 0.0065482 -0.1039430
in kB -0.4004827 -0.4135387 -0.4465686 0.0048494 0.0008743 -0.0138779
external PRESSURE = -0.4201966 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.264E+02 -.470E+02 -.133E+03 0.263E+02 0.478E+02 0.134E+03 0.147E+00 -.809E+00 -.484E+00 -.943E-03 -.181E-03 -.148E-02
0.479E+02 0.116E+03 0.113E+02 -.478E+02 -.118E+03 -.992E+01 -.150E+00 0.284E+01 -.136E+01 -.913E-03 0.654E-03 -.838E-03
-.298E+02 -.792E+02 -.282E+02 0.303E+02 0.807E+02 0.285E+02 -.547E+00 -.148E+01 -.243E+00 -.156E-03 0.156E-03 -.116E-05
0.157E+03 0.109E+03 -.768E+02 -.163E+03 -.111E+03 0.788E+02 0.614E+01 0.218E+01 -.204E+01 -.131E-02 -.203E-02 0.139E-03
-.168E+03 -.111E+03 0.637E+02 0.172E+03 0.116E+03 -.662E+02 -.403E+01 -.494E+01 0.252E+01 0.263E-03 0.360E-03 0.864E-04
0.145E+03 -.150E+03 -.169E+02 -.150E+03 0.154E+03 0.184E+02 0.495E+01 -.448E+01 -.156E+01 -.178E-02 0.809E-03 0.366E-03
0.347E+02 0.247E+02 0.389E+02 -.381E+02 -.268E+02 -.431E+02 0.343E+01 0.208E+01 0.420E+01 0.133E-04 0.201E-03 0.116E-03
0.570E+01 -.520E+02 0.263E+02 -.635E+01 0.566E+02 -.292E+02 0.647E+00 -.458E+01 0.286E+01 -.240E-04 -.789E-04 0.254E-04
-.301E+02 -.958E+01 -.467E+02 0.332E+02 0.994E+01 0.513E+02 -.316E+01 -.363E+00 -.461E+01 -.110E-03 -.264E-04 -.112E-03
0.155E+02 0.757E+02 -.280E+02 -.153E+02 -.812E+02 0.296E+02 -.171E+00 0.544E+01 -.166E+01 0.577E-04 0.473E-03 0.182E-04
0.395E+02 -.165E+02 -.650E+02 -.411E+02 0.195E+02 0.694E+02 0.166E+01 -.305E+01 -.434E+01 -.387E-03 -.518E-03 -.268E-03
0.654E+02 0.162E+02 0.374E+02 -.692E+02 -.157E+02 -.416E+02 0.377E+01 -.471E+00 0.411E+01 0.247E-03 -.446E-03 0.178E-03
-.803E+02 0.109E+02 0.179E+02 0.855E+02 -.129E+02 -.188E+02 -.524E+01 0.200E+01 0.923E+00 -.918E-04 0.329E-03 0.168E-03
-.632E+01 -.380E+02 0.675E+02 0.430E+01 0.401E+02 -.723E+02 0.201E+01 -.214E+01 0.479E+01 0.435E-03 0.101E-03 -.196E-03
-.321E+02 -.618E+02 -.372E+02 0.325E+02 0.659E+02 0.410E+02 -.343E+00 -.409E+01 -.377E+01 -.325E-03 -.328E-03 -.162E-03
0.777E+02 0.566E+01 0.552E+01 -.828E+02 -.810E+01 -.591E+01 0.504E+01 0.243E+01 0.389E+00 0.204E-03 0.685E-03 0.122E-03
0.123E+02 -.459E+02 -.629E+02 -.116E+02 0.478E+02 0.681E+02 -.688E+00 -.190E+01 -.522E+01 -.285E-03 0.119E-04 -.554E-03
0.167E+02 -.691E+02 0.397E+02 -.166E+02 0.736E+02 -.433E+02 -.114E+00 -.443E+01 0.353E+01 -.675E-04 -.236E-03 0.239E-03
-.764E+02 0.194E+03 -.261E+02 0.102E+03 -.216E+03 0.171E+02 -.253E+02 0.216E+02 0.909E+01 0.339E-04 0.879E-03 0.190E-02
-.165E+03 0.145E+03 0.145E+02 0.173E+03 -.180E+03 -.168E+02 -.812E+01 0.347E+02 0.231E+01 -.636E-02 -.107E-02 -.194E-01
0.277E+02 -.636E+02 0.159E+03 -.168E+02 0.572E+02 -.189E+03 -.109E+02 0.638E+01 0.300E+02 -.816E-02 -.326E-02 -.341E-02
-----------------------------------------------------------------------------------------------
0.310E+02 -.469E+02 -.394E+02 0.142E-12 -.213E-13 -.114E-12 -.310E+02 0.469E+02 0.395E+02 -.197E-01 -.352E-02 -.231E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.42956 9.64662 10.81988 -0.005060 -0.005476 0.002449
23.60487 9.89017 9.29488 -0.010895 -0.010322 0.013515
24.16296 11.01454 9.66493 0.010646 0.035245 0.010779
4.57343 7.74467 11.46245 0.021709 0.008135 -0.008596
8.70916 10.50664 9.65742 -0.000155 -0.003440 -0.009043
4.47694 11.50467 10.20156 0.008318 -0.003294 -0.009513
22.96351 9.51594 8.50116 0.001376 -0.007313 -0.016081
24.03569 11.94595 9.08943 0.001340 -0.014729 0.009389
24.78325 11.09302 10.56561 -0.005560 -0.005208 -0.021329
4.60662 6.69429 11.78284 0.000890 -0.010751 0.002602
4.25218 8.36114 12.31937 0.008917 0.006659 0.008506
3.83240 7.84476 10.65275 -0.006174 0.009613 -0.012758
9.72203 10.11945 9.48024 -0.004151 -0.017217 0.001420
8.31303 10.92574 8.71850 -0.005650 -0.005564 0.005834
8.76645 11.31161 10.40953 0.014873 0.004005 -0.001835
3.49036 11.02089 10.12826 -0.025469 -0.009809 -0.003423
4.61917 11.86983 11.23201 -0.003415 0.006271 0.012099
4.50083 12.36351 9.51558 -0.004398 0.009806 -0.005457
5.87726 8.10045 11.00293 -0.011113 0.008483 -0.003393
7.89856 9.41706 10.10822 0.000313 0.018440 0.025093
5.50716 10.59512 9.81343 0.013657 -0.013534 -0.000258
-----------------------------------------------------------------------------------
total drift: -0.006754 0.004514 0.001493
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.3314079653 eV
energy without entropy= -112.3372058707 energy(sigma->0) = -112.33334060
d Force = 0.7627603E-04[ 0.707E-04, 0.818E-04] d Energy = 0.8992513E-04-0.136E-04
d Force =-0.7084720E-01[-0.707E-01,-0.710E-01] d Ewald =-0.7084720E-01-0.297E-08
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000090 1 .order -0.000076 -0.000082 -0.000071
(g-gl).g = 0.383E-03 g.g = 0.494E-03 gl.gl = 0.772E-03
g(Force) = 0.494E-03 g(Stress)= 0.000E+00 ortho = 0.154E-05
gamma = 0.49619
trial = 0.16539
opt step = 0.66154 (harmonic = 1.21596) maximal distance =0.00348111
next E = -112.331619 (d E = -0.00030)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 191( 1) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.4105421E-04 (-0.6291444E-02)
number of electron 54.0000068 magnetization 1.9999996
augmentation part 2.4460101 magnetization 0.0648661
free energy = -0.112331445927E+03 energy without entropy= -0.112337243833E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 191( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1019873E-03 (-0.1382019E-03)
number of electron 54.0000068 magnetization 1.9999996
augmentation part 2.4463159 magnetization 0.0648658
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8692
0.8692
free energy = -0.112331547915E+03 energy without entropy= -0.112337345820E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 191( 3) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.2101762E-05 (-0.2959385E-05)
number of electron 54.0000068 magnetization 1.9999996
augmentation part 2.4463159 magnetization 0.0648658
free energy = -0.112331550017E+03 energy without entropy= -0.112337347922E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.0364 2 -59.0264 3 -58.9119 4 -59.7127 5 -59.5855
6 -59.7714 7 -42.8187 8 -42.3524 9 -42.3307 10 -41.9518
11 -42.0244 12 -41.9454 13 -41.8606 14 -41.7999 15 -41.9018
16 -42.0175 17 -42.0701 18 -42.0230 19 -80.5289 20 -80.4718
21 -80.6129
E-fermi : -4.3712 XC(G=0): -0.2789 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.6465 1.00000
2 -25.0701 1.00000
3 -24.9784 1.00000
4 -18.9810 1.00000
5 -17.3201 1.00000
6 -16.8429 1.00000
7 -16.5627 1.00000
8 -14.1395 1.00000
9 -13.2374 1.00000
10 -12.0234 1.00000
11 -11.7320 1.00000
12 -11.2807 1.00000
13 -11.1483 1.00000
14 -10.9330 1.00000
15 -10.8517 1.00000
16 -10.7259 1.00000
17 -10.5914 1.00000
18 -10.4733 1.00000
19 -10.3654 1.00000
20 -8.4017 1.00000
21 -7.7065 1.00000
22 -7.4363 1.00000
23 -7.3156 1.00000
24 -7.0459 1.00000
25 -6.8746 1.00000
26 -6.5113 1.00000
27 -5.4512 1.00000
28 -4.5396 1.00000
29 -1.1036 -0.00000
30 -0.5935 -0.00000
31 -0.3311 -0.00000
32 -0.3129 -0.00000
33 -0.0788 -0.00000
34 0.0216 -0.00000
35 0.0735 -0.00000
36 0.1728 -0.00000
37 0.1997 -0.00000
38 0.2206 -0.00000
39 0.2896 -0.00000
40 0.3281 -0.00000
41 0.3481 -0.00000
42 0.3930 -0.00000
43 0.4131 -0.00000
44 0.4827 -0.00000
45 0.5088 -0.00000
46 0.5122 -0.00000
47 0.5595 -0.00000
48 0.5711 -0.00000
49 0.6060 -0.00000
50 0.6292 -0.00000
51 0.6796 -0.00000
52 0.6811 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5320 1.00000
2 -24.9535 1.00000
3 -24.8722 1.00000
4 -18.5831 1.00000
5 -17.2834 1.00000
6 -16.8127 1.00000
7 -16.5354 1.00000
8 -13.6624 1.00000
9 -13.1159 1.00000
10 -11.9527 1.00000
11 -11.6615 1.00000
12 -11.0513 1.00000
13 -10.9649 1.00000
14 -10.9007 1.00000
15 -10.8108 1.00000
16 -10.7068 1.00000
17 -10.5667 1.00000
18 -10.3401 1.00000
19 -10.1534 1.00000
20 -8.1104 1.00000
21 -7.6213 1.00000
22 -7.2971 1.00000
23 -7.2156 1.00000
24 -6.8440 1.00000
25 -6.7752 1.00000
26 -6.4461 1.00000
27 -2.9378 -0.00000
28 -2.8498 -0.00000
29 -0.8195 -0.00000
30 -0.5180 -0.00000
31 -0.2190 -0.00000
32 -0.2022 -0.00000
33 -0.0376 -0.00000
34 0.1123 -0.00000
35 0.1741 -0.00000
36 0.1805 -0.00000
37 0.2850 -0.00000
38 0.2962 -0.00000
39 0.3354 -0.00000
40 0.3744 -0.00000
41 0.4322 -0.00000
42 0.4479 -0.00000
43 0.4888 -0.00000
44 0.5292 -0.00000
45 0.5544 -0.00000
46 0.5776 -0.00000
47 0.5889 -0.00000
48 0.6258 -0.00000
49 0.6403 -0.00000
50 0.6694 -0.00000
51 0.7017 -0.00000
52 0.7137 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.690 27.478 0.000 0.003 0.001 0.000 0.006 0.002
27.478 38.352 0.000 0.004 0.001 0.000 0.008 0.002
0.000 0.000 4.367 0.002 -0.000 8.147 0.004 -0.000
0.003 0.004 0.002 4.370 -0.000 0.004 8.152 -0.000
0.001 0.001 -0.000 -0.000 4.366 -0.000 -0.000 8.146
0.000 0.000 8.147 0.004 -0.000 15.210 0.008 -0.001
0.006 0.008 0.004 8.152 -0.000 0.008 15.218 -0.001
0.002 0.002 -0.000 -0.000 8.146 -0.001 -0.001 15.206
pseudopotential strength for first ion, spin component: 2
19.620 27.381 -0.011 -0.019 -0.001 -0.021 -0.035 -0.001
27.381 38.218 -0.015 -0.026 -0.001 -0.029 -0.048 -0.001
-0.011 -0.015 4.340 -0.005 -0.001 8.098 -0.010 -0.002
-0.019 -0.026 -0.005 4.333 -0.001 -0.010 8.084 -0.001
-0.001 -0.001 -0.001 -0.001 4.342 -0.002 -0.001 8.101
-0.021 -0.029 8.098 -0.010 -0.002 15.118 -0.018 -0.003
-0.035 -0.048 -0.010 8.084 -0.001 -0.018 15.092 -0.003
-0.001 -0.001 -0.002 -0.001 8.101 -0.003 -0.003 15.124
total augmentation occupancy for first ion, spin component: 1
10.201 -5.327 -1.465 -2.615 0.028 0.529 0.940 -0.019
-5.327 3.108 0.996 1.752 -0.030 -0.316 -0.554 0.017
-1.465 0.996 5.186 -1.087 -0.255 -1.669 0.444 0.114
-2.615 1.752 -1.087 3.333 -0.305 0.444 -0.917 0.114
0.028 -0.030 -0.255 -0.305 5.326 0.114 0.113 -1.716
0.529 -0.316 -1.669 0.444 0.114 0.566 -0.163 -0.045
0.940 -0.554 0.444 -0.917 0.113 -0.163 0.289 -0.042
-0.019 0.017 0.114 0.114 -1.716 -0.045 -0.042 0.579
total augmentation occupancy for first ion, spin component: 2
0.600 -0.402 -0.011 -0.035 -0.008 -0.012 -0.019 0.001
-0.402 0.370 0.144 0.285 0.019 -0.007 -0.015 -0.002
-0.011 0.144 0.237 0.236 0.011 -0.054 -0.007 0.001
-0.035 0.285 0.236 0.560 0.018 -0.008 -0.061 0.002
-0.008 0.019 0.011 0.018 0.114 0.001 0.001 -0.046
-0.012 -0.007 -0.054 -0.008 0.001 0.017 -0.004 -0.001
-0.019 -0.015 -0.007 -0.061 0.001 -0.004 0.010 -0.001
0.001 -0.002 0.001 0.002 -0.046 -0.001 -0.001 0.018
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1605.49368 1409.34874 244.51177 178.47299 -428.31030 -300.12304
Hartree 2109.32923 1953.43861 1105.78771 100.60480 -338.68562 -240.04618
E(xc) -214.35788 -214.24190 -215.07353 0.33392 -0.05469 0.06811
Local -4269.75537 -3919.00495 -1935.39343 -269.97095 761.44211 535.96421
n-local -86.48021 -90.45669 -95.38670 0.94037 -1.90533 -3.83155
augment 13.41245 14.26366 15.91101 -0.25876 0.46582 1.10711
Kinetic 838.39682 842.59619 875.31802 -10.08841 7.02897 6.73536
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0171457 -3.1121872 -3.3809900 0.0339583 -0.0190400 -0.1259871
in kB -0.4028335 -0.4155230 -0.4514121 0.0045339 -0.0025421 -0.0168211
external PRESSURE = -0.4232562 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.263E+02 -.470E+02 -.133E+03 0.261E+02 0.478E+02 0.134E+03 0.162E+00 -.814E+00 -.484E+00 -.102E-02 -.104E-02 -.396E-02
0.479E+02 0.116E+03 0.114E+02 -.478E+02 -.118E+03 -.100E+02 -.163E+00 0.283E+01 -.137E+01 -.286E-02 0.154E-02 -.364E-02
-.298E+02 -.792E+02 -.283E+02 0.303E+02 0.807E+02 0.285E+02 -.550E+00 -.149E+01 -.247E+00 0.465E-03 0.152E-02 -.451E-03
0.157E+03 0.109E+03 -.769E+02 -.163E+03 -.111E+03 0.789E+02 0.613E+01 0.217E+01 -.204E+01 -.293E-02 -.742E-02 0.137E-02
-.168E+03 -.111E+03 0.640E+02 0.172E+03 0.116E+03 -.665E+02 -.402E+01 -.493E+01 0.254E+01 0.145E-02 0.389E-03 0.962E-03
0.145E+03 -.150E+03 -.168E+02 -.150E+03 0.154E+03 0.184E+02 0.495E+01 -.448E+01 -.155E+01 -.502E-02 0.363E-02 0.146E-02
0.346E+02 0.247E+02 0.389E+02 -.380E+02 -.268E+02 -.430E+02 0.342E+01 0.207E+01 0.419E+01 0.233E-03 0.690E-03 0.354E-03
0.572E+01 -.520E+02 0.263E+02 -.637E+01 0.566E+02 -.292E+02 0.650E+00 -.458E+01 0.286E+01 0.107E-03 -.426E-04 -.449E-04
-.301E+02 -.957E+01 -.467E+02 0.332E+02 0.993E+01 0.513E+02 -.316E+01 -.362E+00 -.461E+01 -.133E-03 0.822E-04 -.375E-03
0.155E+02 0.757E+02 -.279E+02 -.154E+02 -.811E+02 0.296E+02 -.165E+00 0.543E+01 -.165E+01 0.461E-03 0.140E-02 0.623E-04
0.394E+02 -.165E+02 -.650E+02 -.411E+02 0.195E+02 0.694E+02 0.165E+01 -.304E+01 -.434E+01 -.828E-03 -.165E-02 -.586E-03
0.654E+02 0.161E+02 0.374E+02 -.692E+02 -.156E+02 -.415E+02 0.377E+01 -.475E+00 0.410E+01 0.955E-03 -.153E-02 0.701E-03
-.803E+02 0.110E+02 0.180E+02 0.855E+02 -.130E+02 -.189E+02 -.524E+01 0.200E+01 0.926E+00 -.625E-03 0.104E-02 0.766E-03
-.625E+01 -.379E+02 0.675E+02 0.422E+01 0.401E+02 -.723E+02 0.202E+01 -.214E+01 0.479E+01 0.144E-02 0.108E-03 -.987E-04
-.322E+02 -.618E+02 -.371E+02 0.325E+02 0.659E+02 0.409E+02 -.349E+00 -.408E+01 -.376E+01 -.741E-03 -.144E-02 -.794E-03
0.777E+02 0.569E+01 0.553E+01 -.828E+02 -.813E+01 -.592E+01 0.503E+01 0.243E+01 0.387E+00 0.251E-03 0.200E-02 0.392E-03
0.123E+02 -.459E+02 -.629E+02 -.116E+02 0.478E+02 0.681E+02 -.683E+00 -.190E+01 -.521E+01 -.688E-03 0.375E-03 -.110E-02
0.168E+02 -.691E+02 0.397E+02 -.167E+02 0.736E+02 -.433E+02 -.108E+00 -.443E+01 0.353E+01 -.137E-03 -.665E-04 0.473E-03
-.764E+02 0.194E+03 -.259E+02 0.102E+03 -.216E+03 0.168E+02 -.254E+02 0.216E+02 0.912E+01 0.361E-02 0.221E-02 0.800E-02
-.165E+03 0.145E+03 0.139E+02 0.174E+03 -.180E+03 -.160E+02 -.817E+01 0.346E+02 0.219E+01 -.186E-01 -.422E-02 -.662E-01
0.275E+02 -.637E+02 0.159E+03 -.165E+02 0.573E+02 -.189E+03 -.109E+02 0.636E+01 0.300E+02 -.231E-01 -.142E-01 -.110E-01
-----------------------------------------------------------------------------------------------
0.312E+02 -.468E+02 -.393E+02 0.711E-13 0.142E-13 -.568E-13 -.311E+02 0.469E+02 0.394E+02 -.477E-01 -.167E-01 -.737E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.42897 9.64673 10.82046 0.011195 -0.008849 0.003544
23.60519 9.89049 9.29503 -0.034660 -0.033559 -0.011167
24.16310 11.01478 9.66518 0.010066 0.033259 0.010343
4.57370 7.74517 11.46206 -0.001488 -0.006474 -0.002030
8.70887 10.50656 9.65714 0.010191 0.000535 0.013829
4.47754 11.50439 10.20113 -0.015784 -0.009462 0.006286
22.96317 9.51537 8.50087 0.022275 0.006722 0.008374
24.03543 11.94569 9.08947 0.002364 -0.006126 0.007435
24.78326 11.09301 10.56585 -0.003284 -0.003003 -0.019135
4.60583 6.69401 11.78223 0.001167 0.007814 -0.003360
4.25330 8.36167 12.31968 0.009269 0.001082 0.002073
3.83190 7.84624 10.65246 0.003449 0.008102 -0.001286
9.72161 10.11863 9.47905 -0.011797 -0.011476 0.000174
8.31125 10.92515 8.71883 -0.007210 -0.005445 0.001745
8.76755 11.31221 10.40927 0.015384 -0.006072 -0.015143
3.49082 11.01952 10.12789 -0.010656 -0.001130 -0.003152
4.61901 11.86967 11.23193 -0.003629 0.003792 0.005435
4.50036 12.36336 9.51568 -0.001998 0.013591 -0.012020
5.87714 8.10025 11.00240 -0.003318 0.011281 -0.008043
7.89920 9.41739 10.11083 -0.006671 0.020765 0.022708
5.50822 10.59577 9.81353 0.015136 -0.015344 -0.006610
-----------------------------------------------------------------------------------
total drift: -0.008825 0.001872 0.001661
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.3315500166 eV
energy without entropy= -112.3373479219 energy(sigma->0) = -112.33348265
d Force = 0.1462470E-03[ 0.804E-04, 0.212E-03] d Energy = 0.1420513E-03 0.420E-05
d Force =-0.2102837E+00[-0.209E+00,-0.212E+00] d Ewald =-0.2102835E+00-0.188E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 192( 1) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.5594991E-03 (-0.2508711E-01)
number of electron 54.0000064 magnetization 1.9999996
augmentation part 2.4456223 magnetization 0.0648305
free energy = -0.112330988416E+03 energy without entropy= -0.112336786321E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 192( 2) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.3996268E-03 (-0.5435650E-03)
number of electron 54.0000064 magnetization 1.9999996
augmentation part 2.4462557 magnetization 0.0648278
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8888
0.8888
free energy = -0.112331388042E+03 energy without entropy= -0.112337185948E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 192( 3) ---------------------------------------
eigenvalue-minimisations : 280
total energy-change (2. order) :-0.1174802E-04 (-0.1219413E-04)
number of electron 54.0000064 magnetization 1.9999995
augmentation part 2.4461272 magnetization 0.0648319
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4066
0.9076 1.9057
free energy = -0.112331399790E+03 energy without entropy= -0.112337197696E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 192( 4) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.9437437E-05 (-0.8431534E-05)
number of electron 54.0000064 magnetization 1.9999995
augmentation part 2.4461272 magnetization 0.0648319
free energy = -0.112331409228E+03 energy without entropy= -0.112337207133E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.0379 2 -59.0273 3 -58.9113 4 -59.7181 5 -59.5895
6 -59.7759 7 -42.8042 8 -42.3565 9 -42.3330 10 -41.9420
11 -42.0176 12 -41.9355 13 -41.8569 14 -41.8044 15 -41.8915
16 -42.0081 17 -42.0664 18 -42.0293 19 -80.5306 20 -80.4734
21 -80.6161
E-fermi : -4.3714 XC(G=0): -0.2759 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.6530 1.00000
2 -25.0805 1.00000
3 -24.9801 1.00000
4 -18.9823 1.00000
5 -17.3179 1.00000
6 -16.8415 1.00000
7 -16.5578 1.00000
8 -14.1323 1.00000
9 -13.2396 1.00000
10 -12.0276 1.00000
11 -11.7326 1.00000
12 -11.2802 1.00000
13 -11.1501 1.00000
14 -10.9354 1.00000
15 -10.8517 1.00000
16 -10.7250 1.00000
17 -10.5947 1.00000
18 -10.4754 1.00000
19 -10.3638 1.00000
20 -8.3997 1.00000
21 -7.7048 1.00000
22 -7.4369 1.00000
23 -7.3174 1.00000
24 -7.0467 1.00000
25 -6.8740 1.00000
26 -6.5133 1.00000
27 -5.4472 1.00000
28 -4.5397 1.00000
29 -1.1018 -0.00000
30 -0.5851 -0.00000
31 -0.3297 -0.00000
32 -0.3108 -0.00000
33 -0.0724 -0.00000
34 0.0277 -0.00000
35 0.0762 -0.00000
36 0.1711 -0.00000
37 0.2012 -0.00000
38 0.2239 -0.00000
39 0.2911 -0.00000
40 0.3330 -0.00000
41 0.3506 -0.00000
42 0.3962 -0.00000
43 0.4178 -0.00000
44 0.4848 -0.00000
45 0.5101 -0.00000
46 0.5161 -0.00000
47 0.5564 -0.00000
48 0.5702 -0.00000
49 0.6077 -0.00000
50 0.6306 -0.00000
51 0.6751 -0.00000
52 0.6811 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5384 1.00000
2 -24.9640 1.00000
3 -24.8740 1.00000
4 -18.5846 1.00000
5 -17.2811 1.00000
6 -16.8113 1.00000
7 -16.5304 1.00000
8 -13.6547 1.00000
9 -13.1181 1.00000
10 -11.9569 1.00000
11 -11.6622 1.00000
12 -11.0527 1.00000
13 -10.9638 1.00000
14 -10.9031 1.00000
15 -10.8105 1.00000
16 -10.7058 1.00000
17 -10.5700 1.00000
18 -10.3385 1.00000
19 -10.1561 1.00000
20 -8.1091 1.00000
21 -7.6195 1.00000
22 -7.2981 1.00000
23 -7.2178 1.00000
24 -6.8450 1.00000
25 -6.7746 1.00000
26 -6.4480 1.00000
27 -2.9347 -0.00000
28 -2.8492 -0.00000
29 -0.8180 -0.00000
30 -0.5144 -0.00000
31 -0.2102 -0.00000
32 -0.2003 -0.00000
33 -0.0325 -0.00000
34 0.1126 -0.00000
35 0.1757 -0.00000
36 0.1845 -0.00000
37 0.2825 -0.00000
38 0.2959 -0.00000
39 0.3382 -0.00000
40 0.3777 -0.00000
41 0.4399 -0.00000
42 0.4521 -0.00000
43 0.4966 -0.00000
44 0.5341 -0.00000
45 0.5580 -0.00000
46 0.5768 -0.00000
47 0.5895 -0.00000
48 0.6238 -0.00000
49 0.6421 -0.00000
50 0.6740 -0.00000
51 0.7035 -0.00000
52 0.7230 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.690 27.478 0.000 0.003 0.001 0.000 0.005 0.001
27.478 38.353 0.000 0.004 0.001 0.000 0.007 0.002
0.000 0.000 4.367 0.002 -0.000 8.148 0.004 -0.000
0.003 0.004 0.002 4.370 -0.000 0.004 8.152 -0.000
0.001 0.001 -0.000 -0.000 4.366 -0.000 -0.000 8.146
0.000 0.000 8.148 0.004 -0.000 15.210 0.007 -0.001
0.005 0.007 0.004 8.152 -0.000 0.007 15.218 -0.001
0.001 0.002 -0.000 -0.000 8.146 -0.001 -0.001 15.207
pseudopotential strength for first ion, spin component: 2
19.620 27.382 -0.011 -0.019 -0.001 -0.021 -0.035 -0.001
27.382 38.219 -0.015 -0.026 -0.001 -0.029 -0.048 -0.001
-0.011 -0.015 4.341 -0.005 -0.001 8.098 -0.010 -0.002
-0.019 -0.026 -0.005 4.333 -0.001 -0.010 8.084 -0.001
-0.001 -0.001 -0.001 -0.001 4.342 -0.002 -0.001 8.101
-0.021 -0.029 8.098 -0.010 -0.002 15.119 -0.018 -0.003
-0.035 -0.048 -0.010 8.084 -0.001 -0.018 15.092 -0.003
-0.001 -0.001 -0.002 -0.001 8.101 -0.003 -0.003 15.124
total augmentation occupancy for first ion, spin component: 1
10.204 -5.329 -1.457 -2.617 0.031 0.526 0.941 -0.019
-5.329 3.108 0.990 1.753 -0.032 -0.315 -0.554 0.017
-1.457 0.990 5.193 -1.090 -0.256 -1.672 0.445 0.115
-2.617 1.753 -1.090 3.331 -0.295 0.445 -0.916 0.110
0.031 -0.032 -0.256 -0.295 5.325 0.114 0.110 -1.716
0.526 -0.315 -1.672 0.445 0.114 0.567 -0.163 -0.045
0.941 -0.554 0.445 -0.916 0.110 -0.163 0.289 -0.040
-0.019 0.017 0.115 0.110 -1.716 -0.045 -0.040 0.579
total augmentation occupancy for first ion, spin component: 2
0.600 -0.402 -0.011 -0.035 -0.009 -0.012 -0.019 0.001
-0.402 0.370 0.144 0.286 0.018 -0.007 -0.015 -0.002
-0.011 0.144 0.237 0.235 0.010 -0.054 -0.007 0.001
-0.035 0.286 0.235 0.560 0.017 -0.008 -0.060 0.002
-0.009 0.018 0.010 0.017 0.114 0.001 0.001 -0.046
-0.012 -0.007 -0.054 -0.008 0.001 0.017 -0.004 -0.001
-0.019 -0.015 -0.007 -0.060 0.001 -0.004 0.010 -0.001
0.001 -0.002 0.001 0.002 -0.046 -0.001 -0.001 0.018
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1605.98394 1409.38579 244.39487 178.09629 -429.24216 -299.61188
Hartree 2109.72550 1953.42595 1105.74539 100.58540 -339.05955 -239.57174
E(xc) -214.34472 -214.23046 -215.06121 0.33295 -0.05588 0.06741
Local -4270.65407 -3919.05111 -1935.26849 -269.65677 762.60956 534.94219
n-local -86.45877 -90.41855 -95.34389 0.93105 -1.91954 -3.81359
augment 13.41260 14.26241 15.91027 -0.25488 0.47342 1.10894
Kinetic 838.34192 842.53420 875.22127 -10.02165 7.11331 6.71091
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0494697 -3.1476338 -3.4576323 0.0124075 -0.0808434 -0.1677685
in kB -0.4071493 -0.4202556 -0.4616450 0.0016566 -0.0107938 -0.0223996
external PRESSURE = -0.4296833 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.261E+02 -.468E+02 -.133E+03 0.259E+02 0.477E+02 0.134E+03 0.205E+00 -.822E+00 -.484E+00 -.415E-02 0.234E-02 -.436E-02
0.480E+02 0.116E+03 0.116E+02 -.479E+02 -.119E+03 -.102E+02 -.187E+00 0.281E+01 -.139E+01 -.996E-04 -.165E-02 0.881E-03
-.298E+02 -.792E+02 -.283E+02 0.304E+02 0.807E+02 0.286E+02 -.557E+00 -.150E+01 -.255E+00 -.602E-03 -.148E-02 0.563E-03
0.158E+03 0.109E+03 -.769E+02 -.164E+03 -.111E+03 0.790E+02 0.612E+01 0.215E+01 -.204E+01 0.514E-02 0.394E-02 -.443E-02
-.168E+03 -.111E+03 0.645E+02 0.172E+03 0.116E+03 -.670E+02 -.400E+01 -.493E+01 0.260E+01 -.126E-02 0.327E-02 -.241E-02
0.146E+03 -.150E+03 -.167E+02 -.151E+03 0.154E+03 0.183E+02 0.494E+01 -.449E+01 -.153E+01 0.881E-02 -.571E-02 -.559E-02
0.346E+02 0.247E+02 0.388E+02 -.379E+02 -.268E+02 -.429E+02 0.340E+01 0.207E+01 0.416E+01 0.927E-04 -.125E-03 0.255E-03
0.576E+01 -.521E+02 0.264E+02 -.642E+01 0.566E+02 -.292E+02 0.657E+00 -.458E+01 0.287E+01 -.142E-03 0.236E-03 -.192E-03
-.301E+02 -.956E+01 -.467E+02 0.332E+02 0.992E+01 0.513E+02 -.316E+01 -.359E+00 -.461E+01 0.556E-04 -.208E-03 0.329E-03
0.156E+02 0.756E+02 -.278E+02 -.155E+02 -.810E+02 0.295E+02 -.152E+00 0.542E+01 -.164E+01 0.836E-03 -.110E-02 0.102E-03
0.393E+02 -.164E+02 -.651E+02 -.410E+02 0.195E+02 0.694E+02 0.164E+01 -.304E+01 -.434E+01 -.645E-04 0.117E-02 0.370E-03
0.655E+02 0.160E+02 0.373E+02 -.692E+02 -.155E+02 -.414E+02 0.376E+01 -.483E+00 0.409E+01 -.111E-03 0.753E-03 -.185E-02
-.802E+02 0.110E+02 0.181E+02 0.854E+02 -.130E+02 -.191E+02 -.523E+01 0.200E+01 0.932E+00 0.760E-03 -.107E-03 -.561E-03
-.611E+01 -.379E+02 0.675E+02 0.406E+01 0.400E+02 -.723E+02 0.204E+01 -.214E+01 0.479E+01 -.620E-03 0.621E-03 -.127E-02
-.323E+02 -.618E+02 -.370E+02 0.327E+02 0.658E+02 0.407E+02 -.361E+00 -.407E+01 -.375E+01 -.969E-03 0.721E-03 0.528E-03
0.777E+02 0.577E+01 0.555E+01 -.826E+02 -.819E+01 -.593E+01 0.501E+01 0.244E+01 0.385E+00 0.519E-03 -.489E-03 -.808E-03
0.124E+02 -.459E+02 -.629E+02 -.117E+02 0.478E+02 0.681E+02 -.673E+00 -.189E+01 -.521E+01 0.106E-02 -.297E-03 -.463E-03
0.169E+02 -.692E+02 0.397E+02 -.168E+02 0.736E+02 -.433E+02 -.954E-01 -.444E+01 0.353E+01 0.112E-02 -.563E-03 -.867E-03
-.765E+02 0.194E+03 -.254E+02 0.102E+03 -.216E+03 0.162E+02 -.254E+02 0.217E+02 0.919E+01 0.366E-02 0.334E-02 -.877E-02
-.166E+03 0.145E+03 0.125E+02 0.174E+03 -.179E+03 -.144E+02 -.828E+01 0.346E+02 0.190E+01 -.666E-02 0.797E-03 0.132E-01
0.270E+02 -.640E+02 0.159E+03 -.159E+02 0.576E+02 -.189E+03 -.110E+02 0.630E+01 0.300E+02 0.721E-02 0.285E-02 -.441E-02
-----------------------------------------------------------------------------------------------
0.314E+02 -.467E+02 -.392E+02 -.497E-13 -.142E-13 0.142E-12 -.314E+02 0.467E+02 0.392E+02 0.146E-01 0.832E-02 -.198E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.42780 9.64694 10.82161 0.044920 -0.016144 0.009776
23.60584 9.89112 9.29534 -0.080820 -0.078469 -0.060302
24.16339 11.01525 9.66569 0.009673 0.031257 0.010342
4.57425 7.74619 11.46129 -0.050611 -0.037691 0.011667
8.70829 10.50639 9.65658 0.032207 0.008714 0.064124
4.47873 11.50382 10.20027 -0.069476 -0.017866 0.042025
22.96248 9.51423 8.50028 0.065248 0.035487 0.058379
24.03493 11.94516 9.08955 0.004870 0.010972 0.003873
24.78326 11.09299 10.56633 0.001513 0.001168 -0.014957
4.60426 6.69345 11.78102 0.002127 0.048069 -0.016062
4.25554 8.36275 12.32029 0.010468 -0.012287 -0.012165
3.83088 7.84921 10.65190 0.024790 0.003782 0.024305
9.72078 10.11700 9.47668 -0.028767 0.000910 -0.001082
8.30769 10.92398 8.71948 -0.009710 -0.005663 -0.005342
8.76973 11.31340 10.40874 0.016620 -0.029001 -0.043602
3.49174 11.01679 10.12715 0.019823 0.017068 -0.001943
4.61868 11.86936 11.23176 -0.004720 -0.001066 -0.008733
4.49943 12.36308 9.51588 0.002588 0.021725 -0.024554
5.87690 8.09985 11.00134 0.016547 0.015543 -0.013799
7.90049 9.41804 10.11605 -0.021851 0.026727 0.004438
5.51035 10.59706 9.81374 0.014562 -0.023236 -0.026389
-----------------------------------------------------------------------------------
total drift: -0.020945 0.000737 -0.002179
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.3314092279 eV
energy without entropy= -112.3372071333 energy(sigma->0) = -112.33334186
d Force =-0.1647093E-03[-0.490E-03, 0.161E-03] d Energy =-0.1407887E-03-0.239E-04
d Force =-0.4104105E+00[-0.404E+00,-0.417E+00] d Ewald =-0.4104098E+00-0.727E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 193( 1) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) : 0.1370304E-03 (-0.1424944E-01)
number of electron 54.0000067 magnetization 1.9999995
augmentation part 2.4464971 magnetization 0.0648266
free energy = -0.112331262760E+03 energy without entropy= -0.112337060665E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 193( 2) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.2605002E-03 (-0.3127412E-03)
number of electron 54.0000067 magnetization 1.9999995
augmentation part 2.4461591 magnetization 0.0648227
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8392
0.8392
free energy = -0.112331523260E+03 energy without entropy= -0.112337321166E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 193( 3) ---------------------------------------
eigenvalue-minimisations : 280
total energy-change (2. order) :-0.2940381E-04 (-0.7027024E-05)
number of electron 54.0000067 magnetization 1.9999995
augmentation part 2.4462213 magnetization 0.0648216
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3547
0.8928 1.8165
free energy = -0.112331552664E+03 energy without entropy= -0.112337350569E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 193( 4) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.2977942E-04 (-0.4677665E-05)
number of electron 54.0000067 magnetization 1.9999995
augmentation part 2.4462395 magnetization 0.0648344
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2783
2.2219 0.9233 0.6895
free energy = -0.112331582443E+03 energy without entropy= -0.112337380349E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 193( 5) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.1116088E-04 (-0.1018425E-05)
number of electron 54.0000067 magnetization 1.9999995
augmentation part 2.4462364 magnetization 0.0648372
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2191
2.2898 0.9689 0.9689 0.6491
free energy = -0.112331593604E+03 energy without entropy= -0.112337391510E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 193( 6) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.4309447E-05 (-0.2417937E-06)
number of electron 54.0000067 magnetization 1.9999995
augmentation part 2.4462364 magnetization 0.0648372
free energy = -0.112331597914E+03 energy without entropy= -0.112337395819E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.0374 2 -59.0266 3 -58.9119 4 -59.7141 5 -59.5870
6 -59.7737 7 -42.8158 8 -42.3534 9 -42.3311 10 -41.9504
11 -42.0226 12 -41.9429 13 -41.8605 14 -41.8013 15 -41.9000
16 -42.0167 17 -42.0708 18 -42.0260 19 -80.5299 20 -80.4730
21 -80.6146
E-fermi : -4.3718 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 -25.6489 1.00000
2 -25.0735 1.00000
3 -24.9795 1.00000
4 -18.9813 1.00000
5 -17.3202 1.00000
6 -16.8435 1.00000
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9 -13.2388 1.00000
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18 -10.4739 1.00000
19 -10.3655 1.00000
20 -8.4020 1.00000
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22 -7.4374 1.00000
23 -7.3165 1.00000
24 -7.0461 1.00000
25 -6.8754 1.00000
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27 -5.4501 1.00000
28 -4.5401 1.00000
29 -1.1033 -0.00000
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52 0.6845 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5343 1.00000
2 -24.9569 1.00000
3 -24.8733 1.00000
4 -18.5835 1.00000
5 -17.2836 1.00000
6 -16.8133 1.00000
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8 -13.6607 1.00000
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48 0.6213 -0.00000
49 0.6457 -0.00000
50 0.6731 -0.00000
51 0.6952 -0.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.690 27.478 0.000 0.003 0.001 0.000 0.006 0.001
27.478 38.352 0.000 0.004 0.001 0.000 0.008 0.002
0.000 0.000 4.367 0.002 -0.000 8.148 0.004 -0.000
0.003 0.004 0.002 4.370 -0.000 0.004 8.152 -0.000
0.001 0.001 -0.000 -0.000 4.366 -0.000 -0.000 8.146
0.000 0.000 8.148 0.004 -0.000 15.210 0.008 -0.001
0.006 0.008 0.004 8.152 -0.000 0.008 15.218 -0.001
0.001 0.002 -0.000 -0.000 8.146 -0.001 -0.001 15.207
pseudopotential strength for first ion, spin component: 2
19.620 27.382 -0.011 -0.019 -0.001 -0.021 -0.035 -0.001
27.382 38.219 -0.015 -0.026 -0.001 -0.029 -0.048 -0.001
-0.011 -0.015 4.341 -0.005 -0.001 8.098 -0.010 -0.002
-0.019 -0.026 -0.005 4.333 -0.001 -0.010 8.084 -0.001
-0.001 -0.001 -0.001 -0.001 4.342 -0.002 -0.001 8.101
-0.021 -0.029 8.098 -0.010 -0.002 15.119 -0.018 -0.003
-0.035 -0.048 -0.010 8.084 -0.001 -0.018 15.092 -0.003
-0.001 -0.001 -0.002 -0.001 8.101 -0.003 -0.003 15.124
total augmentation occupancy for first ion, spin component: 1
10.202 -5.328 -1.462 -2.616 0.030 0.528 0.941 -0.019
-5.328 3.108 0.994 1.753 -0.031 -0.316 -0.554 0.017
-1.462 0.994 5.188 -1.087 -0.255 -1.670 0.444 0.114
-2.616 1.753 -1.087 3.333 -0.302 0.444 -0.917 0.113
0.030 -0.031 -0.255 -0.302 5.327 0.114 0.112 -1.717
0.528 -0.316 -1.670 0.444 0.114 0.566 -0.163 -0.045
0.941 -0.554 0.444 -0.917 0.112 -0.163 0.289 -0.041
-0.019 0.017 0.114 0.113 -1.717 -0.045 -0.041 0.579
total augmentation occupancy for first ion, spin component: 2
0.600 -0.402 -0.011 -0.035 -0.008 -0.012 -0.019 0.001
-0.402 0.370 0.144 0.286 0.019 -0.007 -0.015 -0.002
-0.011 0.144 0.237 0.236 0.011 -0.054 -0.007 0.001
-0.035 0.286 0.236 0.560 0.018 -0.008 -0.060 0.002
-0.008 0.019 0.011 0.018 0.114 0.001 0.001 -0.046
-0.012 -0.007 -0.054 -0.008 0.001 0.017 -0.004 -0.001
-0.019 -0.015 -0.007 -0.060 0.001 -0.004 0.010 -0.001
0.001 -0.002 0.001 0.002 -0.046 -0.001 -0.001 0.018
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1605.61577 1409.35931 244.48172 178.38034 -428.54125 -299.99776
Hartree 2109.43157 1953.44228 1105.77874 100.59913 -338.77936 -239.93126
E(xc) -214.35382 -214.23822 -215.06956 0.33367 -0.05488 0.06777
Local -4269.98255 -3919.02391 -1935.36525 -269.89367 761.73062 535.71526
n-local -86.47622 -90.44839 -95.37744 0.93819 -1.90788 -3.82740
augment 13.41243 14.26317 15.91076 -0.25790 0.46767 1.10751
Kinetic 838.38697 842.58227 875.29805 -10.07295 7.04910 6.72951
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0217137 -3.1193483 -3.3988409 0.0268169 -0.0359780 -0.1363710
in kB -0.4034434 -0.4164791 -0.4537955 0.0035805 -0.0048036 -0.0182075
external PRESSURE = -0.4245727 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.262E+02 -.469E+02 -.133E+03 0.261E+02 0.477E+02 0.134E+03 0.173E+00 -.815E+00 -.484E+00 -.432E-03 -.993E-04 0.101E-03
0.480E+02 0.116E+03 0.114E+02 -.478E+02 -.118E+03 -.101E+02 -.169E+00 0.282E+01 -.137E+01 -.729E-03 -.445E-03 -.794E-03
-.298E+02 -.792E+02 -.283E+02 0.303E+02 0.807E+02 0.285E+02 -.552E+00 -.149E+01 -.249E+00 -.330E-03 -.450E-03 -.435E-03
0.157E+03 0.109E+03 -.769E+02 -.164E+03 -.111E+03 0.789E+02 0.613E+01 0.217E+01 -.204E+01 -.310E-03 -.807E-03 0.291E-03
-.168E+03 -.111E+03 0.641E+02 0.172E+03 0.116E+03 -.666E+02 -.401E+01 -.493E+01 0.256E+01 0.838E-03 0.806E-03 0.246E-03
0.145E+03 -.150E+03 -.168E+02 -.150E+03 0.154E+03 0.184E+02 0.495E+01 -.449E+01 -.154E+01 -.577E-04 -.200E-03 0.232E-03
0.346E+02 0.247E+02 0.388E+02 -.380E+02 -.268E+02 -.430E+02 0.341E+01 0.207E+01 0.418E+01 0.793E-04 0.814E-04 0.110E-03
0.573E+01 -.520E+02 0.263E+02 -.638E+01 0.566E+02 -.292E+02 0.652E+00 -.458E+01 0.287E+01 -.446E-04 0.436E-04 -.955E-04
-.301E+02 -.957E+01 -.467E+02 0.332E+02 0.993E+01 0.513E+02 -.316E+01 -.361E+00 -.461E+01 0.560E-04 -.113E-04 0.788E-04
0.156E+02 0.757E+02 -.279E+02 -.154E+02 -.811E+02 0.296E+02 -.161E+00 0.543E+01 -.165E+01 -.802E-04 0.191E-03 -.863E-04
0.394E+02 -.165E+02 -.650E+02 -.411E+02 0.195E+02 0.694E+02 0.165E+01 -.304E+01 -.434E+01 0.960E-05 -.138E-03 -.347E-04
0.654E+02 0.161E+02 0.374E+02 -.692E+02 -.156E+02 -.415E+02 0.376E+01 -.477E+00 0.410E+01 0.459E-04 -.106E-03 0.173E-03
-.802E+02 0.110E+02 0.180E+02 0.855E+02 -.130E+02 -.189E+02 -.524E+01 0.200E+01 0.928E+00 -.726E-04 0.162E-03 0.738E-04
-.621E+01 -.379E+02 0.675E+02 0.418E+01 0.401E+02 -.723E+02 0.203E+01 -.214E+01 0.479E+01 0.656E-04 0.654E-04 0.124E-03
-.322E+02 -.618E+02 -.371E+02 0.326E+02 0.658E+02 0.408E+02 -.352E+00 -.408E+01 -.376E+01 0.170E-03 -.882E-04 -.192E-03
0.777E+02 0.571E+01 0.553E+01 -.827E+02 -.815E+01 -.592E+01 0.502E+01 0.244E+01 0.387E+00 0.151E-04 -.177E-04 0.380E-04
0.123E+02 -.459E+02 -.629E+02 -.117E+02 0.478E+02 0.681E+02 -.680E+00 -.190E+01 -.521E+01 -.607E-04 -.235E-04 -.521E-05
0.168E+02 -.691E+02 0.397E+02 -.167E+02 0.736E+02 -.433E+02 -.105E+00 -.444E+01 0.353E+01 -.376E-04 -.785E-06 0.412E-04
-.765E+02 0.194E+03 -.258E+02 0.102E+03 -.216E+03 0.166E+02 -.254E+02 0.216E+02 0.914E+01 0.188E-03 -.492E-03 0.153E-02
-.166E+03 0.145E+03 0.135E+02 0.174E+03 -.180E+03 -.156E+02 -.820E+01 0.346E+02 0.212E+01 -.120E-02 -.443E-03 -.637E-02
0.273E+02 -.638E+02 0.159E+03 -.164E+02 0.574E+02 -.189E+03 -.110E+02 0.634E+01 0.300E+02 -.246E-02 -.104E-02 -.107E-02
-----------------------------------------------------------------------------------------------
0.312E+02 -.468E+02 -.393E+02 -.355E-13 -.426E-13 -.114E-12 -.312E+02 0.468E+02 0.393E+02 -.435E-02 -.301E-02 -.604E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.42868 9.64678 10.82074 0.020100 -0.011149 0.006064
23.60535 9.89065 9.29511 -0.046746 -0.045163 -0.023851
24.16317 11.01489 9.66531 0.009775 0.032727 0.010088
4.57384 7.74542 11.46187 -0.013713 -0.014608 0.001078
8.70873 10.50652 9.65700 0.016011 0.002474 0.026759
4.47783 11.50425 10.20092 -0.029663 -0.011198 0.015244
22.96300 9.51509 8.50072 0.033004 0.013898 0.021030
24.03531 11.94556 9.08949 0.002691 -0.001890 0.006292
24.78326 11.09301 10.56597 -0.002401 -0.002066 -0.018278
4.60545 6.69387 11.78193 0.001125 0.018261 -0.007024
4.25385 8.36194 12.31983 0.009466 -0.002343 -0.001735
3.83165 7.84697 10.65232 0.008635 0.006997 0.005081
9.72141 10.11823 9.47847 -0.016529 -0.008399 -0.000283
8.31037 10.92486 8.71899 -0.008415 -0.005561 -0.000498
8.76809 11.31250 10.40914 0.015453 -0.012237 -0.022806
3.49105 11.01885 10.12771 -0.002964 0.003295 -0.003034
4.61893 11.86960 11.23189 -0.004291 0.002420 0.001335
4.50013 12.36329 9.51573 -0.001210 0.015632 -0.015320
5.87708 8.10015 11.00214 0.001672 0.012009 -0.010802
7.89952 9.41755 10.11212 -0.009045 0.023188 0.023532
5.50875 10.59609 9.81359 0.017044 -0.016285 -0.012869
-----------------------------------------------------------------------------------
total drift: -0.005647 0.003537 0.004923
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.3315979138 eV
energy without entropy= -112.3373958192 energy(sigma->0) = -112.33353055
d Force = 0.1705086E-03[-0.281E-04, 0.369E-03] d Energy = 0.1886859E-03-0.182E-04
d Force = 0.3078044E+00[ 0.312E+00, 0.304E+00] d Ewald = 0.3078041E+00 0.301E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 194( 1) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.7172519E-04 (-0.1001753E-02)
number of electron 54.0000066 magnetization 1.9999995
augmentation part 2.4461255 magnetization 0.0648357
free energy = -0.112331665330E+03 energy without entropy= -0.112337463235E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 194( 2) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.1807544E-04 (-0.2255533E-04)
number of electron 54.0000066 magnetization 1.9999995
augmentation part 2.4461742 magnetization 0.0648386
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8393
0.8393
free energy = -0.112331683405E+03 energy without entropy= -0.112337481310E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 194( 3) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.1708292E-05 (-0.4915819E-06)
number of electron 54.0000066 magnetization 1.9999995
augmentation part 2.4461742 magnetization 0.0648386
free energy = -0.112331681697E+03 energy without entropy= -0.112337479602E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.0371 2 -59.0275 3 -58.9118 4 -59.7145 5 -59.5872
6 -59.7737 7 -42.8183 8 -42.3553 9 -42.3331 10 -41.9498
11 -42.0217 12 -41.9423 13 -41.8607 14 -41.8005 15 -41.9002
16 -42.0164 17 -42.0699 18 -42.0245 19 -80.5304 20 -80.4725
21 -80.6154
E-fermi : -4.3713 XC(G=0): -0.2823 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.6493 1.00000
2 -25.0738 1.00000
3 -24.9795 1.00000
4 -18.9787 1.00000
5 -17.3201 1.00000
6 -16.8432 1.00000
7 -16.5618 1.00000
8 -14.1403 1.00000
9 -13.2385 1.00000
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11 -11.7328 1.00000
12 -11.2802 1.00000
13 -11.1495 1.00000
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15 -10.8523 1.00000
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17 -10.5925 1.00000
18 -10.4746 1.00000
19 -10.3656 1.00000
20 -8.4019 1.00000
21 -7.7070 1.00000
22 -7.4376 1.00000
23 -7.3169 1.00000
24 -7.0441 1.00000
25 -6.8752 1.00000
26 -6.5129 1.00000
27 -5.4513 1.00000
28 -4.5397 1.00000
29 -1.1063 -0.00000
30 -0.6011 -0.00000
31 -0.3308 -0.00000
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34 0.0165 -0.00000
35 0.0735 -0.00000
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50 0.6278 -0.00000
51 0.6745 -0.00000
52 0.6799 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5348 1.00000
2 -24.9572 1.00000
3 -24.8734 1.00000
4 -18.5810 1.00000
5 -17.2834 1.00000
6 -16.8130 1.00000
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13 -10.9641 1.00000
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16 -10.7072 1.00000
17 -10.5678 1.00000
18 -10.3403 1.00000
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20 -8.1110 1.00000
21 -7.6217 1.00000
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48 0.6205 -0.00000
49 0.6442 -0.00000
50 0.6727 -0.00000
51 0.6915 -0.00000
52 0.7189 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.690 27.478 0.000 0.003 0.001 0.000 0.006 0.001
27.478 38.352 0.000 0.004 0.001 0.000 0.008 0.002
0.000 0.000 4.367 0.002 -0.000 8.148 0.004 -0.000
0.003 0.004 0.002 4.370 -0.000 0.004 8.152 -0.000
0.001 0.001 -0.000 -0.000 4.366 -0.000 -0.000 8.146
0.000 0.000 8.148 0.004 -0.000 15.210 0.007 -0.001
0.006 0.008 0.004 8.152 -0.000 0.007 15.218 -0.001
0.001 0.002 -0.000 -0.000 8.146 -0.001 -0.001 15.207
pseudopotential strength for first ion, spin component: 2
19.620 27.382 -0.011 -0.019 -0.001 -0.021 -0.035 -0.001
27.382 38.219 -0.015 -0.026 -0.001 -0.029 -0.048 -0.001
-0.011 -0.015 4.341 -0.005 -0.001 8.098 -0.010 -0.002
-0.019 -0.026 -0.005 4.333 -0.001 -0.010 8.084 -0.001
-0.001 -0.001 -0.001 -0.001 4.342 -0.002 -0.001 8.101
-0.021 -0.029 8.098 -0.010 -0.002 15.119 -0.018 -0.003
-0.035 -0.048 -0.010 8.084 -0.001 -0.018 15.092 -0.003
-0.001 -0.001 -0.002 -0.001 8.101 -0.003 -0.003 15.124
total augmentation occupancy for first ion, spin component: 1
10.205 -5.329 -1.463 -2.617 0.032 0.528 0.941 -0.020
-5.329 3.109 0.994 1.753 -0.032 -0.316 -0.554 0.017
-1.463 0.994 5.190 -1.088 -0.255 -1.671 0.445 0.114
-2.617 1.753 -1.088 3.333 -0.302 0.444 -0.917 0.112
0.032 -0.032 -0.255 -0.302 5.328 0.114 0.112 -1.717
0.528 -0.316 -1.671 0.444 0.114 0.567 -0.163 -0.045
0.941 -0.554 0.445 -0.917 0.112 -0.163 0.289 -0.041
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total augmentation occupancy for first ion, spin component: 2
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-0.035 0.286 0.236 0.560 0.017 -0.008 -0.060 0.002
-0.008 0.018 0.011 0.017 0.114 0.001 0.001 -0.046
-0.012 -0.007 -0.054 -0.008 0.001 0.017 -0.004 -0.001
-0.019 -0.015 -0.007 -0.060 0.001 -0.004 0.010 -0.001
0.001 -0.002 0.001 0.002 -0.046 -0.001 -0.001 0.018
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1605.78660 1409.22049 244.49452 178.40741 -428.71380 -299.87319
Hartree 2109.54998 1953.39093 1105.76156 100.65019 -338.85421 -239.82166
E(xc) -214.35233 -214.23707 -215.06790 0.33355 -0.05523 0.06780
Local -4270.26523 -3918.86117 -1935.34993 -269.98667 761.95694 535.47720
n-local -86.46927 -90.44543 -95.37363 0.93803 -1.90995 -3.82841
augment 13.41288 14.26485 15.91115 -0.25747 0.46887 1.10809
Kinetic 838.37046 842.57901 875.28048 -10.06712 7.06338 6.73160
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0227636 -3.1442435 -3.3995911 0.0179233 -0.0439910 -0.1385565
in kB -0.4035836 -0.4198030 -0.4538957 0.0023930 -0.0058734 -0.0184993
external PRESSURE = -0.4257607 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.262E+02 -.469E+02 -.133E+03 0.260E+02 0.477E+02 0.134E+03 0.172E+00 -.813E+00 -.479E+00 -.178E-03 -.495E-03 -.714E-03
0.479E+02 0.116E+03 0.114E+02 -.478E+02 -.118E+03 -.100E+02 -.164E+00 0.283E+01 -.137E+01 0.233E-02 0.369E-02 0.137E-02
-.297E+02 -.791E+02 -.283E+02 0.303E+02 0.806E+02 0.285E+02 -.560E+00 -.150E+01 -.255E+00 -.118E-02 -.367E-02 -.136E-02
0.157E+03 0.109E+03 -.769E+02 -.164E+03 -.111E+03 0.789E+02 0.613E+01 0.217E+01 -.204E+01 -.146E-02 -.308E-02 0.120E-02
-.168E+03 -.111E+03 0.642E+02 0.172E+03 0.116E+03 -.667E+02 -.402E+01 -.493E+01 0.256E+01 0.787E-03 0.111E-04 -.967E-03
0.146E+03 -.150E+03 -.168E+02 -.150E+03 0.154E+03 0.183E+02 0.495E+01 -.448E+01 -.154E+01 -.144E-02 0.276E-02 0.325E-03
0.346E+02 0.247E+02 0.389E+02 -.380E+02 -.268E+02 -.430E+02 0.341E+01 0.207E+01 0.418E+01 -.381E-04 0.142E-03 -.942E-04
0.574E+01 -.520E+02 0.263E+02 -.640E+01 0.566E+02 -.292E+02 0.654E+00 -.458E+01 0.287E+01 0.142E-05 -.109E-03 -.164E-03
-.301E+02 -.956E+01 -.467E+02 0.332E+02 0.992E+01 0.513E+02 -.316E+01 -.360E+00 -.461E+01 -.447E-04 -.211E-03 -.104E-03
0.156E+02 0.756E+02 -.279E+02 -.154E+02 -.811E+02 0.295E+02 -.160E+00 0.543E+01 -.165E+01 0.838E-04 0.188E-03 0.182E-03
0.394E+02 -.165E+02 -.651E+02 -.410E+02 0.195E+02 0.694E+02 0.165E+01 -.304E+01 -.434E+01 -.461E-03 -.640E-03 -.950E-05
0.655E+02 0.161E+02 0.374E+02 -.692E+02 -.156E+02 -.415E+02 0.376E+01 -.479E+00 0.410E+01 0.559E-04 -.699E-03 0.267E-03
-.802E+02 0.110E+02 0.180E+02 0.855E+02 -.130E+02 -.190E+02 -.523E+01 0.200E+01 0.930E+00 0.886E-04 0.299E-03 0.147E-03
-.619E+01 -.379E+02 0.675E+02 0.415E+01 0.400E+02 -.723E+02 0.203E+01 -.214E+01 0.479E+01 0.731E-03 0.574E-04 -.994E-04
-.322E+02 -.618E+02 -.371E+02 0.326E+02 0.659E+02 0.408E+02 -.354E+00 -.408E+01 -.376E+01 -.161E-03 -.194E-03 -.887E-04
0.777E+02 0.573E+01 0.554E+01 -.827E+02 -.816E+01 -.593E+01 0.502E+01 0.244E+01 0.387E+00 -.695E-04 0.821E-03 0.182E-03
0.124E+02 -.459E+02 -.629E+02 -.117E+02 0.478E+02 0.681E+02 -.680E+00 -.190E+01 -.521E+01 -.293E-03 0.305E-03 -.465E-03
0.168E+02 -.691E+02 0.397E+02 -.167E+02 0.736E+02 -.433E+02 -.103E+00 -.444E+01 0.353E+01 -.961E-04 -.131E-03 0.491E-03
-.764E+02 0.194E+03 -.257E+02 0.102E+03 -.216E+03 0.165E+02 -.254E+02 0.217E+02 0.915E+01 0.580E-03 -.335E-02 0.565E-02
-.166E+03 0.145E+03 0.133E+02 0.174E+03 -.180E+03 -.153E+02 -.822E+01 0.346E+02 0.208E+01 -.204E-02 -.619E-02 -.290E-01
0.273E+02 -.639E+02 0.159E+03 -.163E+02 0.575E+02 -.189E+03 -.110E+02 0.632E+01 0.300E+02 -.129E-01 -.197E-02 -.107E-02
-----------------------------------------------------------------------------------------------
0.312E+02 -.468E+02 -.393E+02 -.497E-13 -.142E-13 0.284E-13 -.312E+02 0.468E+02 0.393E+02 -.157E-01 -.125E-01 -.243E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.42859 9.64676 10.82098 0.020349 -0.008959 0.007372
23.60521 9.89051 9.29503 -0.030178 -0.019594 -0.010356
24.16328 11.01516 9.66545 -0.006316 0.002674 -0.000623
4.57386 7.74552 11.46174 -0.016752 -0.012332 0.002135
8.70871 10.50650 9.65705 0.012845 0.001081 0.025780
4.47788 11.50409 10.20085 -0.028646 -0.009133 0.013715
22.96305 9.51496 8.50073 0.029217 0.012570 0.016327
24.03523 11.94546 9.08954 0.002612 0.004056 0.003628
24.78325 11.09299 10.56595 0.000929 -0.001034 -0.013443
4.60517 6.69387 11.78168 0.001557 0.019700 -0.007882
4.25430 8.36212 12.31993 0.009074 -0.004522 -0.003953
3.83151 7.84754 10.65225 0.010334 0.006180 0.007576
9.72117 10.11790 9.47805 -0.016112 -0.007652 -0.000700
8.30970 10.92463 8.71910 -0.006741 -0.006877 0.002113
8.76856 11.31264 10.40892 0.016070 -0.011290 -0.022518
3.49119 11.01839 10.12756 -0.001355 0.003805 -0.003053
4.61885 11.86955 11.23186 -0.004467 0.001058 -0.000100
4.49996 12.36333 9.51568 -0.000957 0.011946 -0.013607
5.87705 8.10015 11.00189 0.001676 0.009346 -0.011298
7.89970 9.41779 10.11317 -0.006516 0.022341 0.021373
5.50922 10.59622 9.81355 0.013376 -0.013365 -0.012486
-----------------------------------------------------------------------------------
total drift: -0.006096 0.003504 0.006039
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.3316816967 eV
energy without entropy= -112.3374796021 energy(sigma->0) = -112.33361433
d Force = 0.8225341E-04[ 0.702E-04, 0.943E-04] d Energy = 0.8378289E-04-0.153E-05
d Force =-0.4482180E-01[-0.446E-01,-0.451E-01] d Ewald =-0.4482181E-01 0.978E-08
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000084 1 .order -0.000082 -0.000094 -0.000070
(g-gl).g = 0.763E-03 g.g = 0.774E-03 gl.gl = 0.494E-03
g(Force) = 0.774E-03 g(Stress)= 0.000E+00 ortho = 0.376E-04
gamma = 1.54409
trial = 0.11330
opt step = 0.44428 (harmonic = 0.44428) maximal distance =0.00411425
next E = -112.331783 (d E = -0.00018)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 195( 1) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.6365144E-04 (-0.8493713E-02)
number of electron 54.0000063 magnetization 1.9999995
augmentation part 2.4459040 magnetization 0.0648242
free energy = -0.112331619754E+03 energy without entropy= -0.112337417659E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 195( 2) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.1306260E-03 (-0.1884790E-03)
number of electron 54.0000063 magnetization 1.9999995
augmentation part 2.4460485 magnetization 0.0648310
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8825
0.8825
free energy = -0.112331750380E+03 energy without entropy= -0.112337548285E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 195( 3) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) : 0.7666427E-05 (-0.4496825E-05)
number of electron 54.0000063 magnetization 1.9999995
augmentation part 2.4460485 magnetization 0.0648310
free energy = -0.112331742713E+03 energy without entropy= -0.112337540619E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.0358 2 -59.0299 3 -58.9125 4 -59.7152 5 -59.5875
6 -59.7743 7 -42.8248 8 -42.3608 9 -42.3387 10 -41.9485
11 -42.0189 12 -41.9405 13 -41.8614 14 -41.7986 15 -41.9008
16 -42.0160 17 -42.0677 18 -42.0209 19 -80.5310 20 -80.4726
21 -80.6158
E-fermi : -4.3698 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 -25.6503 1.00000
2 -25.0740 1.00000
3 -24.9800 1.00000
4 -18.9718 1.00000
5 -17.3195 1.00000
6 -16.8421 1.00000
7 -16.5612 1.00000
8 -14.1471 1.00000
9 -13.2375 1.00000
10 -12.0242 1.00000
11 -11.7331 1.00000
12 -11.2789 1.00000
13 -11.1493 1.00000
14 -10.9334 1.00000
15 -10.8524 1.00000
16 -10.7260 1.00000
17 -10.5914 1.00000
18 -10.4767 1.00000
19 -10.3659 1.00000
20 -8.4016 1.00000
21 -7.7071 1.00000
22 -7.4379 1.00000
23 -7.3183 1.00000
24 -7.0386 1.00000
25 -6.8749 1.00000
26 -6.5140 1.00000
27 -5.4546 1.00000
28 -4.5381 1.00000
29 -1.1147 -0.00000
30 -0.5992 -0.00000
31 -0.3332 -0.00000
32 -0.3152 -0.00000
33 -0.0848 -0.00000
34 0.0189 -0.00000
35 0.0837 -0.00000
36 0.1602 -0.00000
37 0.2037 -0.00000
38 0.2231 -0.00000
39 0.2838 -0.00000
40 0.3187 -0.00000
41 0.3397 -0.00000
42 0.3891 -0.00000
43 0.4081 -0.00000
44 0.4885 -0.00000
45 0.5097 -0.00000
46 0.5145 -0.00000
47 0.5530 -0.00000
48 0.5735 -0.00000
49 0.5882 -0.00000
50 0.6298 -0.00000
51 0.6693 -0.00000
52 0.6796 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5358 1.00000
2 -24.9576 1.00000
3 -24.8738 1.00000
4 -18.5741 1.00000
5 -17.2829 1.00000
6 -16.8119 1.00000
7 -16.5339 1.00000
8 -13.6689 1.00000
9 -13.1160 1.00000
10 -11.9536 1.00000
11 -11.6627 1.00000
12 -11.0520 1.00000
13 -10.9627 1.00000
14 -10.9010 1.00000
15 -10.8116 1.00000
16 -10.7069 1.00000
17 -10.5666 1.00000
18 -10.3406 1.00000
19 -10.1602 1.00000
20 -8.1111 1.00000
21 -7.6218 1.00000
22 -7.2987 1.00000
23 -7.2189 1.00000
24 -6.8366 1.00000
25 -6.7755 1.00000
26 -6.4487 1.00000
27 -2.9372 -0.00000
28 -2.8476 -0.00000
29 -0.8301 -0.00000
30 -0.5138 -0.00000
31 -0.2227 -0.00000
32 -0.1860 -0.00000
33 -0.0391 -0.00000
34 0.1141 -0.00000
35 0.1794 -0.00000
36 0.1824 -0.00000
37 0.2832 -0.00000
38 0.2931 -0.00000
39 0.3443 -0.00000
40 0.3817 -0.00000
41 0.4377 -0.00000
42 0.4514 -0.00000
43 0.4832 -0.00000
44 0.5267 -0.00000
45 0.5465 -0.00000
46 0.5775 -0.00000
47 0.5926 -0.00000
48 0.6220 -0.00000
49 0.6469 -0.00000
50 0.6764 -0.00000
51 0.6919 -0.00000
52 0.7231 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.690 27.478 0.000 0.003 0.001 0.000 0.006 0.001
27.478 38.352 0.000 0.004 0.001 0.000 0.008 0.002
0.000 0.000 4.367 0.002 -0.000 8.148 0.004 -0.000
0.003 0.004 0.002 4.370 -0.000 0.004 8.152 -0.000
0.001 0.001 -0.000 -0.000 4.366 -0.000 -0.000 8.146
0.000 0.000 8.148 0.004 -0.000 15.210 0.007 -0.001
0.006 0.008 0.004 8.152 -0.000 0.007 15.218 -0.001
0.001 0.002 -0.000 -0.000 8.146 -0.001 -0.001 15.207
pseudopotential strength for first ion, spin component: 2
19.620 27.382 -0.011 -0.019 -0.000 -0.021 -0.035 -0.001
27.382 38.219 -0.015 -0.026 -0.001 -0.029 -0.048 -0.001
-0.011 -0.015 4.341 -0.005 -0.001 8.098 -0.010 -0.002
-0.019 -0.026 -0.005 4.333 -0.001 -0.010 8.084 -0.001
-0.000 -0.001 -0.001 -0.001 4.342 -0.002 -0.001 8.101
-0.021 -0.029 8.098 -0.010 -0.002 15.119 -0.018 -0.003
-0.035 -0.048 -0.010 8.084 -0.001 -0.018 15.092 -0.003
-0.001 -0.001 -0.002 -0.001 8.101 -0.003 -0.003 15.124
total augmentation occupancy for first ion, spin component: 1
10.215 -5.336 -1.463 -2.619 0.038 0.529 0.942 -0.022
-5.336 3.112 0.994 1.754 -0.036 -0.316 -0.555 0.019
-1.463 0.994 5.195 -1.089 -0.253 -1.673 0.445 0.113
-2.619 1.754 -1.089 3.333 -0.300 0.445 -0.917 0.112
0.038 -0.036 -0.253 -0.300 5.334 0.113 0.111 -1.719
0.529 -0.316 -1.673 0.445 0.113 0.567 -0.163 -0.045
0.942 -0.555 0.445 -0.917 0.111 -0.163 0.289 -0.041
-0.022 0.019 0.113 0.112 -1.719 -0.045 -0.041 0.580
total augmentation occupancy for first ion, spin component: 2
0.600 -0.402 -0.011 -0.035 -0.008 -0.012 -0.019 0.001
-0.402 0.370 0.144 0.286 0.018 -0.007 -0.015 -0.002
-0.011 0.144 0.237 0.235 0.010 -0.054 -0.007 0.001
-0.035 0.286 0.235 0.560 0.016 -0.008 -0.061 0.002
-0.008 0.018 0.010 0.016 0.114 0.001 0.001 -0.046
-0.012 -0.007 -0.054 -0.008 0.001 0.017 -0.004 -0.001
-0.019 -0.015 -0.007 -0.061 0.001 -0.004 0.010 -0.001
0.001 -0.002 0.001 0.002 -0.046 -0.001 -0.001 0.018
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1606.28282 1408.81285 244.53420 178.48664 -429.21588 -299.50722
Hartree 2109.88769 1953.23753 1105.71201 100.79724 -339.06956 -239.50267
E(xc) -214.34810 -214.23388 -215.06312 0.33316 -0.05620 0.06779
Local -4271.07894 -3918.38210 -1935.30906 -270.25718 762.61087 534.78212
n-local -86.44900 -90.43315 -95.36015 0.93886 -1.91705 -3.83262
augment 13.41418 14.26948 15.91236 -0.25631 0.47239 1.10973
Kinetic 838.32345 842.56626 875.22822 -10.05118 7.10471 6.73712
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0237568 -3.2188606 -3.4013942 -0.0087699 -0.0707259 -0.1457607
in kB -0.4037162 -0.4297655 -0.4541364 -0.0011709 -0.0094430 -0.0194612
external PRESSURE = -0.4292060 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.260E+02 -.469E+02 -.133E+03 0.258E+02 0.477E+02 0.134E+03 0.170E+00 -.805E+00 -.467E+00 -.457E-03 -.143E-02 -.258E-02
0.478E+02 0.115E+03 0.113E+02 -.476E+02 -.118E+03 -.993E+01 -.149E+00 0.285E+01 -.136E+01 0.629E-02 0.946E-02 0.370E-02
-.296E+02 -.789E+02 -.282E+02 0.302E+02 0.803E+02 0.285E+02 -.583E+00 -.154E+01 -.273E+00 -.270E-02 -.911E-02 -.339E-02
0.158E+03 0.109E+03 -.769E+02 -.164E+03 -.111E+03 0.789E+02 0.612E+01 0.217E+01 -.204E+01 -.294E-02 -.770E-02 0.227E-02
-.168E+03 -.111E+03 0.645E+02 0.172E+03 0.116E+03 -.670E+02 -.402E+01 -.493E+01 0.257E+01 0.160E-02 -.259E-03 -.232E-02
0.146E+03 -.150E+03 -.167E+02 -.151E+03 0.154E+03 0.183E+02 0.495E+01 -.447E+01 -.155E+01 -.346E-02 0.719E-02 0.462E-03
0.346E+02 0.247E+02 0.389E+02 -.380E+02 -.268E+02 -.431E+02 0.342E+01 0.208E+01 0.419E+01 -.278E-03 0.220E-03 -.475E-03
0.577E+01 -.521E+02 0.264E+02 -.643E+01 0.567E+02 -.293E+02 0.658E+00 -.459E+01 0.288E+01 0.493E-04 -.242E-04 -.513E-03
-.301E+02 -.953E+01 -.468E+02 0.333E+02 0.988E+01 0.514E+02 -.317E+01 -.356E+00 -.462E+01 0.311E-04 -.451E-03 -.115E-03
0.156E+02 0.756E+02 -.279E+02 -.155E+02 -.810E+02 0.295E+02 -.155E+00 0.543E+01 -.165E+01 0.434E-03 0.385E-03 0.510E-03
0.393E+02 -.165E+02 -.651E+02 -.410E+02 0.195E+02 0.694E+02 0.164E+01 -.304E+01 -.434E+01 -.126E-02 -.165E-02 -.884E-04
0.655E+02 0.160E+02 0.373E+02 -.692E+02 -.155E+02 -.414E+02 0.376E+01 -.485E+00 0.409E+01 0.273E-03 -.183E-02 0.494E-03
-.802E+02 0.111E+02 0.182E+02 0.854E+02 -.131E+02 -.191E+02 -.523E+01 0.201E+01 0.937E+00 0.198E-03 0.787E-03 0.436E-03
-.612E+01 -.379E+02 0.675E+02 0.408E+01 0.400E+02 -.723E+02 0.204E+01 -.213E+01 0.479E+01 0.205E-02 0.808E-04 -.249E-03
-.323E+02 -.618E+02 -.370E+02 0.327E+02 0.659E+02 0.408E+02 -.361E+00 -.408E+01 -.375E+01 -.678E-03 -.658E-03 -.146E-03
0.777E+02 0.577E+01 0.556E+01 -.827E+02 -.821E+01 -.595E+01 0.502E+01 0.244E+01 0.388E+00 -.210E-03 0.223E-02 0.427E-03
0.124E+02 -.459E+02 -.629E+02 -.117E+02 0.478E+02 0.681E+02 -.677E+00 -.190E+01 -.521E+01 -.692E-03 0.849E-03 -.128E-02
0.169E+02 -.691E+02 0.397E+02 -.168E+02 0.735E+02 -.432E+02 -.999E-01 -.443E+01 0.353E+01 -.175E-03 -.368E-03 0.126E-02
-.764E+02 0.195E+03 -.255E+02 0.102E+03 -.216E+03 0.163E+02 -.254E+02 0.217E+02 0.918E+01 0.171E-02 -.865E-02 0.135E-01
-.166E+03 0.145E+03 0.126E+02 0.174E+03 -.179E+03 -.145E+02 -.827E+01 0.346E+02 0.197E+01 -.594E-02 -.166E-01 -.767E-01
0.272E+02 -.641E+02 0.159E+03 -.161E+02 0.578E+02 -.189E+03 -.110E+02 0.627E+01 0.300E+02 -.333E-01 -.596E-02 -.246E-02
-----------------------------------------------------------------------------------------------
0.314E+02 -.467E+02 -.392E+02 -.355E-13 -.711E-13 0.284E-13 -.313E+02 0.467E+02 0.393E+02 -.395E-01 -.335E-01 -.673E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.42830 9.64669 10.82167 0.021260 -0.002407 0.012172
23.60480 9.89012 9.29481 0.019868 0.056887 0.030763
24.16358 11.01592 9.66587 -0.053685 -0.089244 -0.033887
4.57392 7.74581 11.46136 -0.027079 -0.006168 0.005997
8.70867 10.50646 9.65718 0.004685 -0.000136 0.021153
4.47802 11.50361 10.20065 -0.026019 -0.001802 0.009820
22.96323 9.51460 8.50076 0.018157 0.008594 0.002657
24.03501 11.94515 9.08968 0.002505 0.021221 -0.003791
24.78321 11.09295 10.56591 0.010746 0.001711 0.000923
4.60438 6.69387 11.78094 0.002804 0.024072 -0.010122
4.25560 8.36263 12.32022 0.008220 -0.011093 -0.009970
3.83113 7.84918 10.65204 0.015248 0.003854 0.015298
9.72047 10.11692 9.47682 -0.014447 -0.005538 -0.001797
8.30773 10.92393 8.71943 -0.001979 -0.010699 0.009791
8.76993 11.31306 10.40828 0.018260 -0.008036 -0.021293
3.49162 11.01703 10.12713 0.003643 0.005509 -0.002692
4.61861 11.86943 11.23180 -0.004996 -0.002706 -0.004508
4.49946 12.36343 9.51554 -0.000217 0.000836 -0.007811
5.87695 8.10013 11.00118 0.001566 0.000329 -0.011278
7.90022 9.41850 10.11623 0.000793 0.019310 0.009939
5.51058 10.59663 9.81346 0.000666 -0.004492 -0.011369
-----------------------------------------------------------------------------------
total drift: -0.012060 0.002329 0.001998
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.3317427132 eV
energy without entropy= -112.3375406185 energy(sigma->0) = -112.33367535
d Force = 0.8933601E-04[-0.265E-04, 0.205E-03] d Energy = 0.6101644E-04 0.283E-04
d Force =-0.1282763E+00[-0.126E+00,-0.130E+00] d Ewald =-0.1282766E+00 0.264E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 196( 1) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.4999080E-04 (-0.9137414E-03)
number of electron 54.0000062 magnetization 1.9999995
augmentation part 2.4459812 magnetization 0.0648271
free energy = -0.112331800370E+03 energy without entropy= -0.112337598276E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 196( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.2226968E-04 (-0.1774882E-04)
number of electron 54.0000062 magnetization 1.9999995
augmentation part 2.4460106 magnetization 0.0648257
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0328
1.0328
free energy = -0.112331822640E+03 energy without entropy= -0.112337620545E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 196( 3) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.7089867E-05 (-0.5593899E-06)
number of electron 54.0000062 magnetization 1.9999995
augmentation part 2.4460106 magnetization 0.0648257
free energy = -0.112331829730E+03 energy without entropy= -0.112337627635E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.0344 2 -59.0299 3 -58.9133 4 -59.7156 5 -59.5879
6 -59.7754 7 -42.8242 8 -42.3602 9 -42.3378 10 -41.9503
11 -42.0188 12 -41.9406 13 -41.8623 14 -41.7977 15 -41.9022
16 -42.0172 17 -42.0685 18 -42.0205 19 -80.5304 20 -80.4730
21 -80.6148
E-fermi : -4.3688 XC(G=0): -0.2774 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.6498 1.00000
2 -25.0728 1.00000
3 -24.9801 1.00000
4 -18.9732 1.00000
5 -17.3197 1.00000
6 -16.8422 1.00000
7 -16.5618 1.00000
8 -14.1464 1.00000
9 -13.2371 1.00000
10 -12.0234 1.00000
11 -11.7334 1.00000
12 -11.2792 1.00000
13 -11.1493 1.00000
14 -10.9333 1.00000
15 -10.8528 1.00000
16 -10.7264 1.00000
17 -10.5911 1.00000
18 -10.4770 1.00000
19 -10.3663 1.00000
20 -8.4018 1.00000
21 -7.7074 1.00000
22 -7.4379 1.00000
23 -7.3186 1.00000
24 -7.0392 1.00000
25 -6.8749 1.00000
26 -6.5142 1.00000
27 -5.4539 1.00000
28 -4.5372 1.00000
29 -1.1141 -0.00000
30 -0.5984 -0.00000
31 -0.3335 -0.00000
32 -0.3151 -0.00000
33 -0.0850 -0.00000
34 0.0201 -0.00000
35 0.0796 -0.00000
36 0.1622 -0.00000
37 0.2033 -0.00000
38 0.2256 -0.00000
39 0.2854 -0.00000
40 0.3223 -0.00000
41 0.3413 -0.00000
42 0.3907 -0.00000
43 0.4094 -0.00000
44 0.4904 -0.00000
45 0.5109 -0.00000
46 0.5178 -0.00000
47 0.5586 -0.00000
48 0.5801 -0.00000
49 0.5919 -0.00000
50 0.6326 -0.00000
51 0.6674 -0.00000
52 0.6845 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5353 1.00000
2 -24.9563 1.00000
3 -24.8740 1.00000
4 -18.5755 1.00000
5 -17.2831 1.00000
6 -16.8120 1.00000
7 -16.5344 1.00000
8 -13.6682 1.00000
9 -13.1157 1.00000
10 -11.9528 1.00000
11 -11.6629 1.00000
12 -11.0521 1.00000
13 -10.9632 1.00000
14 -10.9008 1.00000
15 -10.8119 1.00000
16 -10.7073 1.00000
17 -10.5663 1.00000
18 -10.3411 1.00000
19 -10.1603 1.00000
20 -8.1113 1.00000
21 -7.6221 1.00000
22 -7.2987 1.00000
23 -7.2194 1.00000
24 -6.8373 1.00000
25 -6.7755 1.00000
26 -6.4489 1.00000
27 -2.9365 -0.00000
28 -2.8464 -0.00000
29 -0.8297 -0.00000
30 -0.5152 -0.00000
31 -0.2205 -0.00000
32 -0.1952 -0.00000
33 -0.0402 -0.00000
34 0.1130 -0.00000
35 0.1711 -0.00000
36 0.1917 -0.00000
37 0.2820 -0.00000
38 0.2899 -0.00000
39 0.3483 -0.00000
40 0.3815 -0.00000
41 0.4387 -0.00000
42 0.4523 -0.00000
43 0.4861 -0.00000
44 0.5256 -0.00000
45 0.5482 -0.00000
46 0.5835 -0.00000
47 0.5968 -0.00000
48 0.6249 -0.00000
49 0.6497 -0.00000
50 0.6796 -0.00000
51 0.6938 -0.00000
52 0.7263 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.690 27.478 0.000 0.003 0.001 0.000 0.006 0.001
27.478 38.352 0.000 0.004 0.001 0.000 0.008 0.002
0.000 0.000 4.367 0.002 -0.000 8.148 0.004 -0.000
0.003 0.004 0.002 4.370 -0.000 0.004 8.152 -0.000
0.001 0.001 -0.000 -0.000 4.366 -0.000 -0.000 8.146
0.000 0.000 8.148 0.004 -0.000 15.210 0.007 -0.001
0.006 0.008 0.004 8.152 -0.000 0.007 15.218 -0.001
0.001 0.002 -0.000 -0.000 8.146 -0.001 -0.001 15.207
pseudopotential strength for first ion, spin component: 2
19.620 27.382 -0.011 -0.019 -0.000 -0.021 -0.035 -0.001
27.382 38.218 -0.015 -0.026 -0.001 -0.029 -0.048 -0.001
-0.011 -0.015 4.341 -0.005 -0.001 8.098 -0.010 -0.002
-0.019 -0.026 -0.005 4.333 -0.001 -0.010 8.084 -0.001
-0.000 -0.001 -0.001 -0.001 4.342 -0.002 -0.001 8.101
-0.021 -0.029 8.098 -0.010 -0.002 15.119 -0.018 -0.003
-0.035 -0.048 -0.010 8.084 -0.001 -0.018 15.092 -0.003
-0.001 -0.001 -0.002 -0.001 8.101 -0.003 -0.003 15.124
total augmentation occupancy for first ion, spin component: 1
10.219 -5.338 -1.464 -2.621 0.042 0.529 0.942 -0.024
-5.338 3.113 0.995 1.755 -0.039 -0.316 -0.555 0.019
-1.464 0.995 5.197 -1.089 -0.252 -1.673 0.445 0.113
-2.621 1.755 -1.089 3.334 -0.300 0.445 -0.917 0.112
0.042 -0.039 -0.252 -0.300 5.337 0.113 0.111 -1.721
0.529 -0.316 -1.673 0.445 0.113 0.568 -0.163 -0.045
0.942 -0.555 0.445 -0.917 0.111 -0.163 0.289 -0.041
-0.024 0.019 0.113 0.112 -1.721 -0.045 -0.041 0.580
total augmentation occupancy for first ion, spin component: 2
0.600 -0.402 -0.011 -0.035 -0.008 -0.012 -0.019 0.001
-0.402 0.370 0.144 0.286 0.018 -0.007 -0.015 -0.002
-0.011 0.144 0.237 0.235 0.010 -0.054 -0.007 0.001
-0.035 0.286 0.235 0.560 0.016 -0.008 -0.061 0.002
-0.008 0.018 0.010 0.016 0.114 0.001 0.001 -0.046
-0.012 -0.007 -0.054 -0.008 0.001 0.017 -0.004 -0.001
-0.019 -0.015 -0.007 -0.061 0.001 -0.004 0.010 -0.001
0.001 -0.002 0.001 0.002 -0.046 -0.001 -0.001 0.018
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1606.47511 1408.71425 244.53535 178.60611 -429.31685 -299.38367
Hartree 2110.03532 1953.18950 1105.71324 100.86116 -339.13530 -239.39437
E(xc) -214.34844 -214.23434 -215.06313 0.33316 -0.05636 0.06781
Local -4271.41280 -3918.24487 -1935.30980 -270.43626 762.77217 534.54869
n-local -86.44710 -90.43689 -95.36114 0.93884 -1.91884 -3.83517
augment 13.41349 14.26996 15.91180 -0.25636 0.47304 1.11030
Kinetic 838.32834 842.57963 875.23049 -10.05353 7.11126 6.73811
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0119407 -3.2186093 -3.3990517 -0.0068810 -0.0708788 -0.1482895
in kB -0.4021386 -0.4297319 -0.4538236 -0.0009187 -0.0094634 -0.0197988
external PRESSURE = -0.4285647 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.259E+02 -.469E+02 -.133E+03 0.257E+02 0.477E+02 0.134E+03 0.168E+00 -.799E+00 -.462E+00 0.434E-03 -.585E-03 -.112E-02
0.478E+02 0.115E+03 0.113E+02 -.477E+02 -.118E+03 -.993E+01 -.148E+00 0.285E+01 -.136E+01 -.196E-04 -.818E-03 -.625E-03
-.296E+02 -.789E+02 -.282E+02 0.302E+02 0.804E+02 0.285E+02 -.583E+00 -.154E+01 -.272E+00 0.798E-03 0.539E-03 -.108E-03
0.158E+03 0.109E+03 -.769E+02 -.164E+03 -.111E+03 0.789E+02 0.613E+01 0.217E+01 -.204E+01 -.536E-03 -.233E-02 0.434E-03
-.168E+03 -.111E+03 0.645E+02 0.172E+03 0.116E+03 -.671E+02 -.402E+01 -.493E+01 0.258E+01 0.331E-03 -.588E-03 -.122E-02
0.146E+03 -.150E+03 -.167E+02 -.151E+03 0.154E+03 0.182E+02 0.496E+01 -.447E+01 -.155E+01 -.110E-02 0.242E-02 -.740E-04
0.346E+02 0.248E+02 0.389E+02 -.380E+02 -.268E+02 -.431E+02 0.342E+01 0.208E+01 0.419E+01 -.600E-04 -.464E-04 -.106E-03
0.577E+01 -.521E+02 0.264E+02 -.643E+01 0.567E+02 -.293E+02 0.658E+00 -.459E+01 0.288E+01 0.113E-03 0.102E-03 -.837E-04
-.301E+02 -.953E+01 -.468E+02 0.333E+02 0.988E+01 0.514E+02 -.317E+01 -.356E+00 -.462E+01 0.105E-03 0.605E-04 0.176E-04
0.156E+02 0.756E+02 -.279E+02 -.155E+02 -.811E+02 0.295E+02 -.154E+00 0.543E+01 -.165E+01 0.175E-03 -.218E-03 0.259E-03
0.393E+02 -.165E+02 -.651E+02 -.409E+02 0.195E+02 0.694E+02 0.163E+01 -.304E+01 -.434E+01 -.512E-03 -.446E-03 0.965E-04
0.655E+02 0.160E+02 0.373E+02 -.692E+02 -.155E+02 -.414E+02 0.376E+01 -.488E+00 0.409E+01 -.114E-03 -.610E-03 -.130E-03
-.802E+02 0.111E+02 0.182E+02 0.854E+02 -.131E+02 -.191E+02 -.523E+01 0.201E+01 0.940E+00 0.196E-03 0.133E-03 0.254E-04
-.609E+01 -.378E+02 0.675E+02 0.405E+01 0.400E+02 -.723E+02 0.204E+01 -.213E+01 0.478E+01 0.746E-03 -.325E-04 -.245E-03
-.323E+02 -.618E+02 -.370E+02 0.327E+02 0.659E+02 0.407E+02 -.363E+00 -.408E+01 -.375E+01 -.332E-03 -.145E-03 0.105E-03
0.777E+02 0.579E+01 0.557E+01 -.827E+02 -.823E+01 -.596E+01 0.502E+01 0.244E+01 0.389E+00 -.375E-03 0.613E-03 0.759E-04
0.124E+02 -.459E+02 -.628E+02 -.117E+02 0.478E+02 0.680E+02 -.677E+00 -.190E+01 -.521E+01 -.181E-03 0.386E-03 -.246E-03
0.169E+02 -.691E+02 0.397E+02 -.168E+02 0.735E+02 -.432E+02 -.993E-01 -.443E+01 0.352E+01 -.713E-04 0.446E-04 0.266E-03
-.763E+02 0.195E+03 -.254E+02 0.102E+03 -.216E+03 0.162E+02 -.254E+02 0.217E+02 0.920E+01 0.772E-03 -.221E-02 0.387E-02
-.166E+03 0.145E+03 0.124E+02 0.174E+03 -.179E+03 -.143E+02 -.828E+01 0.346E+02 0.192E+01 -.142E-02 -.645E-02 -.214E-01
0.271E+02 -.642E+02 0.159E+03 -.161E+02 0.579E+02 -.189E+03 -.110E+02 0.626E+01 0.300E+02 -.805E-02 -.198E-02 0.462E-03
-----------------------------------------------------------------------------------------------
0.314E+02 -.467E+02 -.392E+02 0.497E-13 0.128E-12 0.853E-13 -.314E+02 0.467E+02 0.393E+02 -.910E-02 -.122E-01 -.197E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.42828 9.64666 10.82194 0.017899 0.000903 0.014564
23.60473 9.89017 9.29484 0.020325 0.054637 0.031348
24.16350 11.01588 9.66590 -0.052478 -0.087298 -0.033350
4.57385 7.74588 11.46126 -0.024715 -0.002040 0.005569
8.70867 10.50644 9.65730 0.001456 -0.001159 0.016166
4.47798 11.50345 10.20062 -0.020715 0.001225 0.005923
22.96334 9.51451 8.50078 0.016581 0.008077 0.001135
24.03495 11.94513 9.08971 0.002317 0.021534 -0.004210
24.78323 11.09294 10.56590 0.010061 0.001419 0.000479
4.60414 6.69395 11.78067 0.002835 0.023130 -0.010506
4.25605 8.36276 12.32028 0.007010 -0.012299 -0.010768
3.83105 7.84972 10.65202 0.014700 0.003182 0.015923
9.72020 10.11659 9.47642 -0.013099 -0.005161 -0.002253
8.30708 10.92367 8.71957 -0.000379 -0.012053 0.012787
8.77044 11.31317 10.40801 0.018866 -0.005234 -0.019093
3.49177 11.01661 10.12699 0.003229 0.005056 -0.002819
4.61852 11.86938 11.23176 -0.005692 -0.003897 -0.006207
4.49930 12.36347 9.51546 -0.000684 -0.004522 -0.004351
5.87692 8.10013 11.00091 0.000625 -0.003469 -0.011177
7.90039 9.41879 10.11726 0.005390 0.018454 0.011786
5.51103 10.59675 9.81339 -0.003531 -0.000486 -0.010948
-----------------------------------------------------------------------------------
total drift: -0.009637 0.003178 0.006283
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.3318297299 eV
energy without entropy= -112.3376276353 energy(sigma->0) = -112.33376237
d Force = 0.6891070E-04[ 0.682E-04, 0.697E-04] d Energy = 0.8701678E-04-0.181E-04
d Force =-0.9484602E-01[-0.946E-01,-0.951E-01] d Ewald =-0.9484603E-01 0.107E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000087 1 .order -0.000069 -0.000070 -0.000068
(g-gl).g = 0.123E-02 g.g = 0.115E-02 gl.gl = 0.774E-03
g(Force) = 0.115E-02 g(Stress)= 0.000E+00 ortho =-0.801E-04
gamma = 1.58325
trial = 0.06781
opt step = 0.27125 (harmonic = 3.18584) maximal distance =0.00410697
next E = -112.333379 (d E = -0.00164)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 197( 1) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2606762E-04 (-0.8465619E-02)
number of electron 54.0000058 magnetization 1.9999995
augmentation part 2.4459511 magnetization 0.0648125
free energy = -0.112331848708E+03 energy without entropy= -0.112337646613E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 197( 2) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.1443222E-03 (-0.1874211E-03)
number of electron 54.0000058 magnetization 1.9999995
augmentation part 2.4460494 magnetization 0.0648262
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8817
0.8817
free energy = -0.112331993030E+03 energy without entropy= -0.112337790935E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 197( 3) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.1059692E-04 (-0.3767465E-05)
number of electron 54.0000058 magnetization 1.9999995
augmentation part 2.4460581 magnetization 0.0648178
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2452
0.8899 1.6006
free energy = -0.112332003627E+03 energy without entropy= -0.112337801532E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 197( 4) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.2830546E-05 (-0.1633713E-05)
number of electron 54.0000058 magnetization 1.9999995
augmentation part 2.4460581 magnetization 0.0648178
free energy = -0.112332006457E+03 energy without entropy= -0.112337804363E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.0317 2 -59.0289 3 -58.9128 4 -59.7156 5 -59.5881
6 -59.7771 7 -42.8256 8 -42.3598 9 -42.3372 10 -41.9533
11 -42.0186 12 -41.9417 13 -41.8641 14 -41.7948 15 -41.9057
16 -42.0196 17 -42.0686 18 -42.0169 19 -80.5284 20 -80.4743
21 -80.6113
E-fermi : -4.3667 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 -25.6484 1.00000
2 -25.0688 1.00000
3 -24.9807 1.00000
4 -18.9744 1.00000
5 -17.3198 1.00000
6 -16.8417 1.00000
7 -16.5629 1.00000
8 -14.1464 1.00000
9 -13.2354 1.00000
10 -12.0206 1.00000
11 -11.7340 1.00000
12 -11.2797 1.00000
13 -11.1488 1.00000
14 -10.9324 1.00000
15 -10.8532 1.00000
16 -10.7268 1.00000
17 -10.5896 1.00000
18 -10.4779 1.00000
19 -10.3671 1.00000
20 -8.4021 1.00000
21 -7.7076 1.00000
22 -7.4375 1.00000
23 -7.3198 1.00000
24 -7.0401 1.00000
25 -6.8743 1.00000
26 -6.5145 1.00000
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52 0.6844 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5341 1.00000
2 -24.9523 1.00000
3 -24.8745 1.00000
4 -18.5766 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
19.689 27.478 0.000 0.003 0.001 0.000 0.006 0.001
27.478 38.352 0.000 0.004 0.001 0.000 0.008 0.002
0.000 0.000 4.367 0.002 -0.000 8.148 0.004 -0.000
0.003 0.004 0.002 4.370 -0.000 0.004 8.152 -0.000
0.001 0.001 -0.000 -0.000 4.366 -0.000 -0.000 8.146
0.000 0.000 8.148 0.004 -0.000 15.210 0.007 -0.001
0.006 0.008 0.004 8.152 -0.000 0.007 15.218 -0.001
0.001 0.002 -0.000 -0.000 8.146 -0.001 -0.001 15.207
pseudopotential strength for first ion, spin component: 2
19.620 27.381 -0.011 -0.019 -0.000 -0.021 -0.035 -0.001
27.381 38.218 -0.015 -0.026 -0.001 -0.029 -0.048 -0.001
-0.011 -0.015 4.341 -0.005 -0.001 8.098 -0.010 -0.002
-0.019 -0.026 -0.005 4.333 -0.001 -0.010 8.084 -0.001
-0.000 -0.001 -0.001 -0.001 4.342 -0.002 -0.001 8.101
-0.021 -0.029 8.098 -0.010 -0.002 15.119 -0.018 -0.003
-0.035 -0.048 -0.010 8.084 -0.001 -0.018 15.092 -0.003
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total augmentation occupancy for first ion, spin component: 1
10.227 -5.343 -1.466 -2.623 0.052 0.530 0.943 -0.027
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-1.466 0.996 5.201 -1.088 -0.249 -1.675 0.445 0.112
-2.623 1.756 -1.088 3.334 -0.300 0.444 -0.917 0.112
0.052 -0.046 -0.249 -0.300 5.344 0.112 0.111 -1.724
0.530 -0.317 -1.675 0.444 0.112 0.568 -0.163 -0.044
0.943 -0.555 0.445 -0.917 0.111 -0.163 0.289 -0.041
-0.027 0.022 0.112 0.112 -1.724 -0.044 -0.041 0.581
total augmentation occupancy for first ion, spin component: 2
0.600 -0.402 -0.011 -0.035 -0.008 -0.012 -0.019 0.001
-0.402 0.370 0.143 0.285 0.017 -0.007 -0.015 -0.002
-0.011 0.143 0.236 0.235 0.010 -0.054 -0.007 0.001
-0.035 0.285 0.235 0.561 0.015 -0.008 -0.060 0.002
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-0.012 -0.007 -0.054 -0.008 0.001 0.017 -0.004 -0.001
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0.001 -0.002 0.001 0.002 -0.046 -0.001 -0.001 0.018
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1607.04894 1408.41641 244.54092 178.96472 -429.61787 -299.01105
Hartree 2110.47577 1953.02535 1105.71669 101.05164 -339.33662 -239.06044
E(xc) -214.35086 -214.23679 -215.06448 0.33329 -0.05705 0.06813
Local -4272.41687 -3917.80193 -1935.31735 -270.96346 763.26714 533.83622
n-local -86.43211 -90.43698 -95.35618 0.93978 -1.92371 -3.84111
augment 13.41236 14.27257 15.91074 -0.25626 0.47519 1.11201
Kinetic 838.32342 842.61207 875.21408 -10.05416 7.13793 6.73945
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9951964 -3.2051529 -3.4114389 0.0155409 -0.0549911 -0.1567969
in kB -0.3999030 -0.4279353 -0.4554775 0.0020749 -0.0073421 -0.0209347
external PRESSURE = -0.4277719 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.257E+02 -.469E+02 -.133E+03 0.255E+02 0.477E+02 0.134E+03 0.157E+00 -.785E+00 -.448E+00 0.992E-03 -.634E-03 -.155E-02
0.479E+02 0.115E+03 0.113E+02 -.477E+02 -.118E+03 -.994E+01 -.147E+00 0.284E+01 -.136E+01 0.266E-03 0.326E-03 -.101E-04
-.297E+02 -.789E+02 -.283E+02 0.302E+02 0.804E+02 0.285E+02 -.582E+00 -.153E+01 -.270E+00 -.130E-03 -.268E-03 -.155E-03
0.158E+03 0.109E+03 -.769E+02 -.164E+03 -.111E+03 0.789E+02 0.613E+01 0.218E+01 -.204E+01 0.233E-03 -.888E-03 -.868E-03
-.168E+03 -.111E+03 0.648E+02 0.172E+03 0.116E+03 -.674E+02 -.403E+01 -.494E+01 0.258E+01 0.796E-05 -.553E-03 0.361E-03
0.146E+03 -.149E+03 -.166E+02 -.151E+03 0.154E+03 0.182E+02 0.497E+01 -.445E+01 -.155E+01 -.381E-03 0.114E-03 -.510E-03
0.346E+02 0.248E+02 0.389E+02 -.380E+02 -.269E+02 -.431E+02 0.342E+01 0.208E+01 0.419E+01 0.340E-04 0.471E-04 0.928E-05
0.577E+01 -.521E+02 0.264E+02 -.642E+01 0.567E+02 -.293E+02 0.658E+00 -.459E+01 0.288E+01 0.239E-04 -.139E-03 0.389E-04
-.301E+02 -.953E+01 -.467E+02 0.333E+02 0.989E+01 0.514E+02 -.317E+01 -.357E+00 -.462E+01 -.850E-04 -.330E-04 -.123E-03
0.157E+02 0.757E+02 -.278E+02 -.155E+02 -.811E+02 0.295E+02 -.151E+00 0.543E+01 -.165E+01 0.129E-03 -.168E-03 0.613E-04
0.392E+02 -.165E+02 -.651E+02 -.409E+02 0.195E+02 0.695E+02 0.162E+01 -.304E+01 -.434E+01 -.321E-03 -.283E-03 -.969E-04
0.655E+02 0.159E+02 0.373E+02 -.692E+02 -.154E+02 -.414E+02 0.376E+01 -.496E+00 0.409E+01 0.365E-04 -.290E-03 -.192E-03
-.802E+02 0.111E+02 0.183E+02 0.854E+02 -.132E+02 -.193E+02 -.523E+01 0.202E+01 0.949E+00 0.908E-04 0.285E-04 0.697E-04
-.602E+01 -.378E+02 0.675E+02 0.398E+01 0.399E+02 -.723E+02 0.205E+01 -.212E+01 0.478E+01 0.446E-03 -.639E-04 -.987E-04
-.324E+02 -.619E+02 -.370E+02 0.328E+02 0.660E+02 0.407E+02 -.371E+00 -.409E+01 -.375E+01 -.311E-03 -.289E-03 0.138E-03
0.776E+02 0.584E+01 0.560E+01 -.827E+02 -.828E+01 -.600E+01 0.502E+01 0.245E+01 0.391E+00 -.585E-03 0.285E-06 -.661E-04
0.124E+02 -.459E+02 -.628E+02 -.117E+02 0.478E+02 0.680E+02 -.677E+00 -.190E+01 -.521E+01 -.338E-04 0.256E-03 0.216E-03
0.169E+02 -.691E+02 0.397E+02 -.168E+02 0.735E+02 -.432E+02 -.976E-01 -.443E+01 0.352E+01 -.194E-04 0.261E-03 -.242E-03
-.762E+02 0.195E+03 -.251E+02 0.102E+03 -.216E+03 0.159E+02 -.253E+02 0.217E+02 0.924E+01 0.656E-03 -.370E-03 -.171E-02
-.166E+03 0.145E+03 0.117E+02 0.175E+03 -.179E+03 -.135E+02 -.833E+01 0.346E+02 0.180E+01 -.150E-02 -.822E-03 -.137E-02
0.270E+02 -.644E+02 0.159E+03 -.160E+02 0.582E+02 -.189E+03 -.111E+02 0.620E+01 0.300E+02 0.176E-02 -.262E-02 -.889E-03
-----------------------------------------------------------------------------------------------
0.314E+02 -.467E+02 -.392E+02 0.426E-13 -.568E-13 -.284E-13 -.314E+02 0.467E+02 0.392E+02 0.130E-02 -.639E-02 -.699E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.42822 9.64657 10.82273 0.007893 0.009517 0.020121
23.60453 9.89035 9.29493 0.017974 0.041323 0.030322
24.16327 11.01575 9.66598 -0.043673 -0.073357 -0.028441
4.57364 7.74610 11.46094 -0.017947 0.011898 0.005266
8.70867 10.50640 9.65764 -0.008157 -0.004336 -0.000780
4.47786 11.50298 10.20052 -0.003711 0.011440 -0.005882
22.96369 9.51423 8.50084 0.013103 0.007318 -0.001718
24.03476 11.94504 9.08982 0.002617 0.021984 -0.004147
24.78330 11.09292 10.56586 0.008134 0.000999 -0.000801
4.60339 6.69419 11.77985 0.003309 0.018380 -0.010196
4.25740 8.36316 12.32046 0.003524 -0.015012 -0.011535
3.83083 7.85135 10.65197 0.012358 0.001481 0.017119
9.71938 10.11559 9.47521 -0.007839 -0.004386 -0.003464
8.30515 10.92289 8.71998 0.005065 -0.015825 0.022003
8.77195 11.31350 10.40718 0.021259 0.004635 -0.010843
3.49222 11.01535 10.12654 0.001040 0.003376 -0.002663
4.61824 11.86924 11.23166 -0.006789 -0.006834 -0.008382
4.49881 12.36357 9.51525 -0.001436 -0.018489 0.004780
5.87685 8.10012 11.00010 -0.003383 -0.013894 -0.007479
7.90091 9.41967 10.12034 0.015378 0.011089 0.001742
5.51236 10.59710 9.81318 -0.018720 0.008693 -0.005024
-----------------------------------------------------------------------------------
total drift: -0.012213 0.001727 0.005436
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.3320064574 eV
energy without entropy= -112.3378043627 energy(sigma->0) = -112.33393909
d Force = 0.1626799E-03[ 0.121E-03, 0.205E-03] d Energy = 0.1767274E-03-0.140E-04
d Force =-0.2815554E+00[-0.279E+00,-0.284E+00] d Ewald =-0.2815557E+00 0.287E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 198( 1) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.5006194E-03 (-0.3401323E-01)
number of electron 54.0000048 magnetization 1.9999995
augmentation part 2.4458131 magnetization 0.0647935
free energy = -0.112331503007E+03 energy without entropy= -0.112337300913E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 198( 2) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.6004016E-03 (-0.7581185E-03)
number of electron 54.0000048 magnetization 1.9999995
augmentation part 2.4461038 magnetization 0.0648219
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8828
0.8828
free energy = -0.112332103409E+03 energy without entropy= -0.112337901314E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 198( 3) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.2879150E-04 (-0.1522438E-04)
number of electron 54.0000048 magnetization 1.9999995
augmentation part 2.4460952 magnetization 0.0648067
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2457
0.8994 1.5919
free energy = -0.112332132201E+03 energy without entropy= -0.112337930106E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 198( 4) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.7452403E-05 (-0.6667868E-05)
number of electron 54.0000048 magnetization 1.9999995
augmentation part 2.4460952 magnetization 0.0648067
free energy = -0.112332139653E+03 energy without entropy= -0.112337937558E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.0268 2 -59.0270 3 -58.9120 4 -59.7159 5 -59.5885
6 -59.7792 7 -42.8281 8 -42.3590 9 -42.3359 10 -41.9585
11 -42.0183 12 -41.9442 13 -41.8673 14 -41.7886 15 -41.9126
16 -42.0245 17 -42.0680 18 -42.0088 19 -80.5255 20 -80.4762
21 -80.6058
E-fermi : -4.3628 XC(G=0): -0.2779 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.6461 1.00000
2 -25.0614 1.00000
3 -24.9815 1.00000
4 -18.9770 1.00000
5 -17.3200 1.00000
6 -16.8405 1.00000
7 -16.5650 1.00000
8 -14.1464 1.00000
9 -13.2320 1.00000
10 -12.0150 1.00000
11 -11.7352 1.00000
12 -11.2807 1.00000
13 -11.1479 1.00000
14 -10.9308 1.00000
15 -10.8538 1.00000
16 -10.7278 1.00000
17 -10.5864 1.00000
18 -10.4796 1.00000
19 -10.3685 1.00000
20 -8.4027 1.00000
21 -7.7082 1.00000
22 -7.4372 1.00000
23 -7.3223 1.00000
24 -7.0420 1.00000
25 -6.8732 1.00000
26 -6.5155 1.00000
27 -5.4485 1.00000
28 -4.5312 1.00000
29 -1.1095 -0.00000
30 -0.5944 -0.00000
31 -0.3344 -0.00000
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34 0.0237 -0.00000
35 0.0764 -0.00000
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50 0.6326 -0.00000
51 0.6693 -0.00000
52 0.6874 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5320 1.00000
2 -24.9450 1.00000
3 -24.8753 1.00000
4 -18.5790 1.00000
5 -17.2835 1.00000
6 -16.8105 1.00000
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10 -11.9445 1.00000
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24 -6.8401 1.00000
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48 0.6331 -0.00000
49 0.6393 -0.00000
50 0.6827 -0.00000
51 0.6976 -0.00000
52 0.7174 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.689 27.477 0.000 0.003 0.001 0.000 0.006 0.001
27.477 38.351 0.000 0.004 0.001 -0.000 0.008 0.002
0.000 0.000 4.367 0.002 -0.000 8.148 0.004 -0.001
0.003 0.004 0.002 4.370 -0.000 0.004 8.152 -0.000
0.001 0.001 -0.000 -0.000 4.366 -0.001 -0.000 8.146
0.000 -0.000 8.148 0.004 -0.001 15.210 0.007 -0.001
0.006 0.008 0.004 8.152 -0.000 0.007 15.218 -0.001
0.001 0.002 -0.001 -0.000 8.146 -0.001 -0.001 15.207
pseudopotential strength for first ion, spin component: 2
19.619 27.381 -0.011 -0.019 -0.000 -0.021 -0.035 -0.001
27.381 38.217 -0.015 -0.026 -0.000 -0.029 -0.048 -0.001
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-0.021 -0.029 8.098 -0.010 -0.002 15.119 -0.018 -0.003
-0.035 -0.048 -0.010 8.084 -0.001 -0.018 15.092 -0.002
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total augmentation occupancy for first ion, spin component: 1
10.245 -5.353 -1.470 -2.628 0.072 0.531 0.945 -0.035
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-1.470 0.998 5.209 -1.087 -0.243 -1.678 0.444 0.110
-2.628 1.759 -1.087 3.334 -0.300 0.444 -0.917 0.111
0.072 -0.059 -0.243 -0.300 5.359 0.109 0.111 -1.729
0.531 -0.318 -1.678 0.444 0.109 0.569 -0.163 -0.043
0.945 -0.557 0.444 -0.917 0.111 -0.163 0.289 -0.041
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total augmentation occupancy for first ion, spin component: 2
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0.001 -0.002 0.001 0.002 -0.047 -0.001 -0.001 0.018
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1608.18292 1407.81147 244.56155 179.68276 -430.21142 -298.25701
Hartree 2111.35570 1952.69471 1105.73154 101.43446 -339.73699 -238.38578
E(xc) -214.35537 -214.24139 -215.06685 0.33356 -0.05851 0.06884
Local -4274.41206 -3916.90364 -1935.34812 -272.02184 764.24803 532.39593
n-local -86.39984 -90.43648 -95.34245 0.94349 -1.93752 -3.85289
augment 13.40985 14.27749 15.90834 -0.25594 0.47946 1.11548
Kinetic 838.31660 842.67915 875.18431 -10.05606 7.19116 6.74239
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9580688 -3.1745423 -3.4275339 0.0604228 -0.0257862 -0.1730395
in kB -0.3949459 -0.4238483 -0.4576264 0.0080673 -0.0034428 -0.0231033
external PRESSURE = -0.4254735 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.252E+02 -.469E+02 -.134E+03 0.251E+02 0.477E+02 0.134E+03 0.135E+00 -.757E+00 -.422E+00 0.181E-02 -.144E-02 -.337E-02
0.480E+02 0.115E+03 0.113E+02 -.478E+02 -.118E+03 -.995E+01 -.144E+00 0.283E+01 -.136E+01 0.649E-03 0.701E-03 0.720E-04
-.297E+02 -.790E+02 -.283E+02 0.302E+02 0.805E+02 0.286E+02 -.579E+00 -.152E+01 -.266E+00 -.236E-03 -.715E-03 -.309E-03
0.158E+03 0.109E+03 -.769E+02 -.164E+03 -.111E+03 0.789E+02 0.613E+01 0.219E+01 -.205E+01 0.940E-03 -.129E-02 -.191E-02
-.168E+03 -.111E+03 0.653E+02 0.172E+03 0.116E+03 -.680E+02 -.404E+01 -.494E+01 0.259E+01 -.192E-03 -.127E-02 0.913E-03
0.146E+03 -.149E+03 -.165E+02 -.151E+03 0.154E+03 0.180E+02 0.498E+01 -.442E+01 -.156E+01 -.283E-03 -.771E-03 -.122E-02
0.346E+02 0.248E+02 0.389E+02 -.380E+02 -.269E+02 -.431E+02 0.341E+01 0.209E+01 0.420E+01 0.935E-04 0.111E-03 0.495E-04
0.576E+01 -.521E+02 0.264E+02 -.642E+01 0.567E+02 -.293E+02 0.658E+00 -.459E+01 0.288E+01 0.583E-04 -.311E-03 0.866E-04
-.301E+02 -.954E+01 -.467E+02 0.333E+02 0.989E+01 0.513E+02 -.317E+01 -.358E+00 -.462E+01 -.179E-03 -.848E-04 -.266E-03
0.157E+02 0.757E+02 -.278E+02 -.156E+02 -.811E+02 0.294E+02 -.146E+00 0.544E+01 -.164E+01 0.312E-03 -.339E-03 0.141E-03
0.391E+02 -.165E+02 -.652E+02 -.407E+02 0.195E+02 0.696E+02 0.161E+01 -.305E+01 -.435E+01 -.622E-03 -.497E-03 -.170E-03
0.655E+02 0.158E+02 0.373E+02 -.693E+02 -.153E+02 -.414E+02 0.376E+01 -.511E+00 0.409E+01 0.864E-04 -.521E-03 -.407E-03
-.801E+02 0.113E+02 0.186E+02 0.854E+02 -.133E+02 -.195E+02 -.523E+01 0.203E+01 0.966E+00 0.185E-03 0.660E-04 0.187E-03
-.589E+01 -.377E+02 0.676E+02 0.384E+01 0.398E+02 -.723E+02 0.206E+01 -.211E+01 0.476E+01 0.878E-03 -.128E-03 -.158E-03
-.325E+02 -.620E+02 -.368E+02 0.330E+02 0.661E+02 0.406E+02 -.386E+00 -.411E+01 -.375E+01 -.627E-03 -.570E-03 0.320E-03
0.776E+02 0.594E+01 0.566E+01 -.826E+02 -.840E+01 -.606E+01 0.502E+01 0.246E+01 0.395E+00 -.136E-02 -.220E-03 -.144E-03
0.125E+02 -.459E+02 -.628E+02 -.118E+02 0.478E+02 0.680E+02 -.676E+00 -.190E+01 -.520E+01 0.362E-06 0.514E-03 0.744E-03
0.170E+02 -.690E+02 0.396E+02 -.169E+02 0.734E+02 -.431E+02 -.942E-01 -.442E+01 0.351E+01 0.638E-05 0.668E-03 -.684E-03
-.759E+02 0.195E+03 -.246E+02 0.101E+03 -.217E+03 0.153E+02 -.253E+02 0.217E+02 0.932E+01 0.131E-02 -.815E-03 -.326E-02
-.167E+03 0.144E+03 0.103E+02 0.175E+03 -.179E+03 -.118E+02 -.842E+01 0.345E+02 0.158E+01 -.355E-02 -.189E-02 -.366E-02
0.268E+02 -.649E+02 0.159E+03 -.157E+02 0.589E+02 -.189E+03 -.112E+02 0.610E+01 0.300E+02 0.407E-02 -.646E-02 -.218E-02
-----------------------------------------------------------------------------------------------
0.316E+02 -.466E+02 -.391E+02 -.426E-13 0.284E-13 -.568E-13 -.316E+02 0.466E+02 0.391E+02 0.334E-02 -.153E-01 -.152E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.42808 9.64639 10.82432 -0.010925 0.028640 0.028933
23.60412 9.89069 9.29510 0.013443 0.014856 0.028433
24.16281 11.01549 9.66613 -0.027098 -0.044350 -0.018570
4.57323 7.74654 11.46032 -0.003507 0.036905 0.003053
8.70867 10.50631 9.65833 -0.027883 -0.011435 -0.034879
4.47761 11.50202 10.20033 0.029482 0.030942 -0.028298
22.96438 9.51369 8.50096 0.006180 0.005834 -0.007335
24.03439 11.94487 9.09002 0.003139 0.022736 -0.003958
24.78345 11.09287 10.56579 0.004060 0.000048 -0.003466
4.60191 6.69466 11.77822 0.004239 0.009047 -0.009607
4.26010 8.36394 12.32083 -0.003583 -0.020770 -0.013443
3.83038 7.85462 10.65186 0.007945 -0.002056 0.019687
9.71774 10.11358 9.47279 0.001980 -0.002819 -0.005701
8.30128 10.92134 8.72081 0.016325 -0.023434 0.040782
8.77498 11.31416 10.40552 0.025655 0.023777 0.005446
3.49313 11.01282 10.12566 -0.002988 0.000103 -0.002396
4.61768 11.86895 11.23145 -0.008953 -0.012869 -0.012955
4.49783 12.36379 9.51481 -0.002811 -0.046573 0.022952
5.87669 8.10010 10.99848 -0.012314 -0.034780 -0.001274
7.90194 9.42143 10.12650 0.036378 -0.002141 -0.013661
5.51504 10.59780 9.81277 -0.048764 0.028341 0.006259
-----------------------------------------------------------------------------------
total drift: -0.015693 -0.000157 0.004341
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.3321396529 eV
energy without entropy= -112.3379375583 energy(sigma->0) = -112.33407229
d Force = 0.8950111E-04[-0.627E-04, 0.242E-03] d Energy = 0.1331956E-03-0.437E-04
d Force =-0.5496770E+00[-0.541E+00,-0.559E+00] d Ewald =-0.5496792E+00 0.220E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 199( 1) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1539103E-03 (-0.4716157E-02)
number of electron 54.0000045 magnetization 1.9999995
augmentation part 2.4460726 magnetization 0.0647973
free energy = -0.112332286111E+03 energy without entropy= -0.112338084016E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 199( 2) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.7302008E-04 (-0.1052821E-03)
number of electron 54.0000045 magnetization 1.9999995
augmentation part 2.4461613 magnetization 0.0648261
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9009
0.9009
free energy = -0.112332359131E+03 energy without entropy= -0.112338157036E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 199( 3) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.3541812E-05 (-0.2811928E-05)
number of electron 54.0000045 magnetization 1.9999995
augmentation part 2.4461613 magnetization 0.0648261
free energy = -0.112332362673E+03 energy without entropy= -0.112338160578E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.0286 2 -59.0256 3 -58.9122 4 -59.7148 5 -59.5874
6 -59.7764 7 -42.8252 8 -42.3553 9 -42.3325 10 -41.9562
11 -42.0220 12 -41.9467 13 -41.8656 14 -41.7930 15 -41.9095
16 -42.0214 17 -42.0666 18 -42.0126 19 -80.5267 20 -80.4766
21 -80.6076
E-fermi : -4.3652 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 -25.6470 1.00000
2 -25.0624 1.00000
3 -24.9837 1.00000
4 -18.9818 1.00000
5 -17.3194 1.00000
6 -16.8396 1.00000
7 -16.5648 1.00000
8 -14.1428 1.00000
9 -13.2325 1.00000
10 -12.0147 1.00000
11 -11.7364 1.00000
12 -11.2818 1.00000
13 -11.1485 1.00000
14 -10.9319 1.00000
15 -10.8539 1.00000
16 -10.7282 1.00000
17 -10.5884 1.00000
18 -10.4791 1.00000
19 -10.3682 1.00000
20 -8.4026 1.00000
21 -7.7066 1.00000
22 -7.4373 1.00000
23 -7.3227 1.00000
24 -7.0457 1.00000
25 -6.8722 1.00000
26 -6.5157 1.00000
27 -5.4459 1.00000
28 -4.5335 1.00000
29 -1.1040 -0.00000
30 -0.5941 -0.00000
31 -0.3332 -0.00000
32 -0.3097 -0.00000
33 -0.0842 -0.00000
34 0.0220 -0.00000
35 0.0773 -0.00000
36 0.1726 -0.00000
37 0.1985 -0.00000
38 0.2229 -0.00000
39 0.2936 -0.00000
40 0.3335 -0.00000
41 0.3451 -0.00000
42 0.3971 -0.00000
43 0.4113 -0.00000
44 0.4836 -0.00000
45 0.5059 -0.00000
46 0.5102 -0.00000
47 0.5707 -0.00000
48 0.5804 -0.00000
49 0.6101 -0.00000
50 0.6327 -0.00000
51 0.6717 -0.00000
52 0.6882 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5328 1.00000
2 -24.9460 1.00000
3 -24.8774 1.00000
4 -18.5837 1.00000
5 -17.2829 1.00000
6 -16.8096 1.00000
7 -16.5374 1.00000
8 -13.6652 1.00000
9 -13.1111 1.00000
10 -11.9440 1.00000
11 -11.6659 1.00000
12 -11.0515 1.00000
13 -10.9661 1.00000
14 -10.8990 1.00000
15 -10.8138 1.00000
16 -10.7094 1.00000
17 -10.5632 1.00000
18 -10.3431 1.00000
19 -10.1596 1.00000
20 -8.1126 1.00000
21 -7.6210 1.00000
22 -7.2965 1.00000
23 -7.2252 1.00000
24 -6.8440 1.00000
25 -6.7722 1.00000
26 -6.4506 1.00000
27 -2.9329 -0.00000
28 -2.8424 -0.00000
29 -0.8204 -0.00000
30 -0.5206 -0.00000
31 -0.2180 -0.00000
32 -0.2055 -0.00000
33 -0.0453 -0.00000
34 0.1079 -0.00000
35 0.1837 -0.00000
36 0.1870 -0.00000
37 0.2747 -0.00000
38 0.2959 -0.00000
39 0.3387 -0.00000
40 0.3731 -0.00000
41 0.4299 -0.00000
42 0.4461 -0.00000
43 0.4851 -0.00000
44 0.5213 -0.00000
45 0.5477 -0.00000
46 0.5788 -0.00000
47 0.5926 -0.00000
48 0.6323 -0.00000
49 0.6384 -0.00000
50 0.6821 -0.00000
51 0.6997 -0.00000
52 0.7164 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.689 27.477 0.000 0.003 0.001 0.000 0.006 0.002
27.477 38.351 0.000 0.004 0.001 0.000 0.008 0.002
0.000 0.000 4.367 0.002 -0.000 8.148 0.004 -0.001
0.003 0.004 0.002 4.370 -0.000 0.004 8.152 -0.000
0.001 0.001 -0.000 -0.000 4.366 -0.001 -0.000 8.146
0.000 0.000 8.148 0.004 -0.001 15.210 0.007 -0.001
0.006 0.008 0.004 8.152 -0.000 0.007 15.218 -0.001
0.002 0.002 -0.001 -0.000 8.146 -0.001 -0.001 15.207
pseudopotential strength for first ion, spin component: 2
19.620 27.381 -0.011 -0.019 -0.000 -0.021 -0.035 -0.000
27.381 38.218 -0.015 -0.026 -0.000 -0.029 -0.048 -0.001
-0.011 -0.015 4.341 -0.005 -0.001 8.098 -0.010 -0.002
-0.019 -0.026 -0.005 4.333 -0.001 -0.010 8.084 -0.001
-0.000 -0.000 -0.001 -0.001 4.342 -0.002 -0.001 8.101
-0.021 -0.029 8.098 -0.010 -0.002 15.119 -0.018 -0.003
-0.035 -0.048 -0.010 8.084 -0.001 -0.018 15.092 -0.002
-0.000 -0.001 -0.002 -0.001 8.101 -0.003 -0.002 15.124
total augmentation occupancy for first ion, spin component: 1
10.241 -5.350 -1.468 -2.627 0.077 0.531 0.945 -0.037
-5.350 3.120 0.997 1.759 -0.062 -0.318 -0.557 0.027
-1.468 0.997 5.206 -1.084 -0.241 -1.676 0.443 0.109
-2.627 1.759 -1.084 3.332 -0.299 0.443 -0.916 0.111
0.077 -0.062 -0.241 -0.299 5.356 0.109 0.110 -1.728
0.531 -0.318 -1.676 0.443 0.109 0.569 -0.162 -0.043
0.945 -0.557 0.443 -0.916 0.110 -0.162 0.289 -0.041
-0.037 0.027 0.109 0.111 -1.728 -0.043 -0.041 0.583
total augmentation occupancy for first ion, spin component: 2
0.600 -0.402 -0.011 -0.035 -0.008 -0.012 -0.019 0.001
-0.402 0.369 0.143 0.286 0.016 -0.007 -0.015 -0.002
-0.011 0.143 0.236 0.235 0.008 -0.054 -0.007 0.001
-0.035 0.286 0.235 0.562 0.013 -0.008 -0.061 0.002
-0.008 0.016 0.008 0.013 0.113 0.001 0.001 -0.047
-0.012 -0.007 -0.054 -0.008 0.001 0.017 -0.004 -0.001
-0.019 -0.015 -0.007 -0.061 0.001 -0.004 0.010 -0.001
0.001 -0.002 0.001 0.002 -0.047 -0.001 -0.001 0.018
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1608.42149 1407.74720 244.62509 179.76957 -430.36456 -298.00856
Hartree 2111.63560 1952.63940 1105.76102 101.47521 -339.85828 -238.14824
E(xc) -214.35908 -214.24492 -215.07062 0.33338 -0.05922 0.06869
Local -4274.93702 -3916.75716 -1935.42173 -272.13989 764.51709 531.90324
n-local -86.41458 -90.45648 -95.34753 0.94232 -1.93743 -3.85014
augment 13.40964 14.27782 15.90693 -0.25469 0.48077 1.11657
Kinetic 838.37014 842.73158 875.20695 -10.03999 7.20848 6.73971
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9296690 -3.1184141 -3.3957269 0.0859106 -0.0131527 -0.1787470
in kB -0.3911541 -0.4163544 -0.4533797 0.0114703 -0.0017561 -0.0238654
external PRESSURE = -0.4202961 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.251E+02 -.469E+02 -.134E+03 0.249E+02 0.477E+02 0.134E+03 0.132E+00 -.759E+00 -.428E+00 0.787E-03 -.844E-03 -.211E-02
0.481E+02 0.115E+03 0.114E+02 -.479E+02 -.118E+03 -.999E+01 -.149E+00 0.282E+01 -.137E+01 -.214E-02 -.615E-02 -.407E-02
-.298E+02 -.791E+02 -.284E+02 0.303E+02 0.807E+02 0.286E+02 -.568E+00 -.150E+01 -.254E+00 0.380E-02 0.472E-02 0.736E-04
0.158E+03 0.109E+03 -.769E+02 -.164E+03 -.111E+03 0.789E+02 0.614E+01 0.218E+01 -.205E+01 -.226E-03 -.578E-02 0.154E-02
-.168E+03 -.111E+03 0.655E+02 0.172E+03 0.116E+03 -.682E+02 -.403E+01 -.494E+01 0.261E+01 0.840E-03 -.759E-03 0.178E-02
0.146E+03 -.149E+03 -.164E+02 -.151E+03 0.153E+03 0.180E+02 0.498E+01 -.442E+01 -.155E+01 -.226E-02 0.162E-02 0.293E-02
0.346E+02 0.248E+02 0.389E+02 -.379E+02 -.269E+02 -.431E+02 0.341E+01 0.209E+01 0.420E+01 0.164E-03 0.394E-05 0.222E-04
0.575E+01 -.521E+02 0.264E+02 -.640E+01 0.567E+02 -.292E+02 0.655E+00 -.458E+01 0.287E+01 0.424E-03 0.694E-05 -.331E-04
-.301E+02 -.956E+01 -.467E+02 0.333E+02 0.991E+01 0.513E+02 -.317E+01 -.360E+00 -.461E+01 0.321E-03 0.267E-03 -.339E-05
0.158E+02 0.757E+02 -.277E+02 -.156E+02 -.811E+02 0.294E+02 -.145E+00 0.544E+01 -.164E+01 0.343E-03 -.458E-03 0.621E-03
0.391E+02 -.165E+02 -.653E+02 -.407E+02 0.195E+02 0.696E+02 0.160E+01 -.305E+01 -.435E+01 -.890E-03 -.482E-03 0.810E-03
0.656E+02 0.157E+02 0.373E+02 -.693E+02 -.152E+02 -.414E+02 0.376E+01 -.515E+00 0.409E+01 -.367E-03 -.138E-02 -.484E-03
-.801E+02 0.113E+02 0.186E+02 0.854E+02 -.133E+02 -.196E+02 -.522E+01 0.203E+01 0.970E+00 0.275E-03 0.320E-03 0.446E-03
-.583E+01 -.377E+02 0.676E+02 0.376E+01 0.397E+02 -.723E+02 0.207E+01 -.211E+01 0.477E+01 0.989E-03 0.322E-03 -.946E-03
-.326E+02 -.620E+02 -.368E+02 0.330E+02 0.661E+02 0.405E+02 -.394E+00 -.411E+01 -.375E+01 -.102E-02 -.850E-03 0.257E-03
0.776E+02 0.597E+01 0.567E+01 -.826E+02 -.843E+01 -.607E+01 0.501E+01 0.246E+01 0.395E+00 -.309E-03 0.104E-02 0.509E-03
0.125E+02 -.459E+02 -.628E+02 -.118E+02 0.478E+02 0.680E+02 -.673E+00 -.190E+01 -.520E+01 -.698E-04 0.300E-03 -.745E-04
0.170E+02 -.690E+02 0.396E+02 -.169E+02 0.734E+02 -.431E+02 -.911E-01 -.442E+01 0.351E+01 0.187E-04 0.623E-03 0.134E-03
-.760E+02 0.195E+03 -.243E+02 0.101E+03 -.217E+03 0.150E+02 -.253E+02 0.217E+02 0.936E+01 0.722E-02 0.101E-01 0.103E-01
-.167E+03 0.144E+03 0.969E+01 0.175E+03 -.179E+03 -.112E+02 -.845E+01 0.345E+02 0.151E+01 -.191E-01 -.147E-01 -.449E-01
0.266E+02 -.649E+02 0.159E+03 -.155E+02 0.589E+02 -.189E+03 -.112E+02 0.609E+01 0.300E+02 -.503E-02 -.129E-01 0.216E-02
-----------------------------------------------------------------------------------------------
0.316E+02 -.466E+02 -.391E+02 0.284E-13 0.711E-13 -.853E-13 -.316E+02 0.466E+02 0.391E+02 -.162E-01 -.250E-01 -.310E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.42793 9.64658 10.82517 -0.011060 0.024259 0.019566
23.60409 9.89096 9.29543 -0.013029 -0.033076 0.005426
24.16239 11.01499 9.66602 0.001182 0.012810 0.001329
4.57305 7.74705 11.46011 0.003593 0.025999 0.001330
8.70842 10.50617 9.65826 -0.012646 -0.007954 -0.018916
4.47779 11.50195 10.20000 0.016955 0.016168 -0.017532
22.96469 9.51354 8.50093 0.008966 0.007579 -0.001445
24.03428 11.94501 9.09006 0.002946 0.012062 0.000499
24.78354 11.09285 10.56573 -0.003032 -0.001719 -0.011333
4.60140 6.69492 11.77752 0.002169 0.011010 -0.010179
4.26108 8.36405 12.32084 -0.008802 -0.014905 -0.006010
3.83028 7.85582 10.65200 0.001550 -0.001163 0.015421
9.71715 10.11281 9.47183 0.000709 -0.000065 -0.007790
8.29999 10.92054 8.72149 0.010792 -0.018656 0.028236
8.77635 11.31462 10.40496 0.024668 0.020694 0.001046
3.49344 11.01188 10.12530 0.002197 0.004420 -0.002599
4.61739 11.86872 11.23125 -0.009401 -0.012198 -0.013399
4.49744 12.36344 9.51486 -0.002326 -0.036489 0.013758
5.87651 8.09977 10.99787 -0.005786 -0.022821 -0.007373
7.90265 9.42207 10.12867 0.022952 -0.006905 0.001205
5.51559 10.59832 9.81267 -0.032596 0.020952 0.008759
-----------------------------------------------------------------------------------
total drift: -0.007136 0.001916 0.010291
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.3323626727 eV
energy without entropy= -112.3381605781 energy(sigma->0) = -112.33429531
d Force = 0.1861631E-03[ 0.147E-03, 0.225E-03] d Energy = 0.2230198E-03-0.369E-04
d Force =-0.2378289E+00[-0.237E+00,-0.239E+00] d Ewald =-0.2378290E+00 0.104E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000223 1 .order -0.000186 -0.000225 -0.000147
(g-gl).g = 0.921E-03 g.g = 0.131E-02 gl.gl = 0.115E-02
g(Force) = 0.131E-02 g(Stress)= 0.000E+00 ortho =-0.154E-03
gamma = 0.79784
trial = 0.18987
opt step = 0.54663 (harmonic = 0.54663) maximal distance =0.00624316
next E = -112.332464 (d E = -0.00032)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 200( 1) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.1934429E-03 (-0.1648439E-01)
number of electron 54.0000040 magnetization 1.9999995
augmentation part 2.4462827 magnetization 0.0648482
free energy = -0.112332165688E+03 energy without entropy= -0.112337963593E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 200( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.2547680E-03 (-0.3636956E-03)
number of electron 54.0000040 magnetization 1.9999995
augmentation part 2.4463744 magnetization 0.0648967
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9135
0.9135
free energy = -0.112332420456E+03 energy without entropy= -0.112338218361E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 200( 3) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) : 0.2650382E-05 (-0.9278758E-05)
number of electron 54.0000040 magnetization 1.9999995
augmentation part 2.4463744 magnetization 0.0648967
free energy = -0.112332417806E+03 energy without entropy= -0.112338215711E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.0318 2 -59.0224 3 -58.9112 4 -59.7129 5 -59.5857
6 -59.7749 7 -42.8202 8 -42.3487 9 -42.3265 10 -41.9529
11 -42.0286 12 -41.9511 13 -41.8625 14 -41.8006 15 -41.9039
16 -42.0155 17 -42.0648 18 -42.0198 19 -80.5256 20 -80.4781
21 -80.6073
E-fermi : -4.3696 XC(G=0): -0.2762 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.6477 1.00000
2 -25.0629 1.00000
3 -24.9875 1.00000
4 -18.9900 1.00000
5 -17.3185 1.00000
6 -16.8385 1.00000
7 -16.5644 1.00000
8 -14.1362 1.00000
9 -13.2331 1.00000
10 -12.0136 1.00000
11 -11.7386 1.00000
12 -11.2835 1.00000
13 -11.1496 1.00000
14 -10.9343 1.00000
15 -10.8541 1.00000
16 -10.7291 1.00000
17 -10.5922 1.00000
18 -10.4777 1.00000
19 -10.3674 1.00000
20 -8.4024 1.00000
21 -7.7032 1.00000
22 -7.4367 1.00000
23 -7.3230 1.00000
24 -7.0523 1.00000
25 -6.8698 1.00000
26 -6.5153 1.00000
27 -5.4407 1.00000
28 -4.5379 1.00000
29 -1.0937 -0.00000
30 -0.5908 -0.00000
31 -0.3320 -0.00000
32 -0.3066 -0.00000
33 -0.0804 -0.00000
34 0.0227 -0.00000
35 0.0794 -0.00000
36 0.1754 -0.00000
37 0.1963 -0.00000
38 0.2240 -0.00000
39 0.2973 -0.00000
40 0.3350 -0.00000
41 0.3460 -0.00000
42 0.3985 -0.00000
43 0.4142 -0.00000
44 0.4834 -0.00000
45 0.5066 -0.00000
46 0.5101 -0.00000
47 0.5716 -0.00000
48 0.5760 -0.00000
49 0.6113 -0.00000
50 0.6338 -0.00000
51 0.6748 -0.00000
52 0.6895 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5335 1.00000
2 -24.9464 1.00000
3 -24.8810 1.00000
4 -18.5918 1.00000
5 -17.2820 1.00000
6 -16.8084 1.00000
7 -16.5369 1.00000
8 -13.6594 1.00000
9 -13.1116 1.00000
10 -11.9428 1.00000
11 -11.6680 1.00000
12 -11.0527 1.00000
13 -10.9681 1.00000
14 -10.9014 1.00000
15 -10.8139 1.00000
16 -10.7103 1.00000
17 -10.5670 1.00000
18 -10.3422 1.00000
19 -10.1554 1.00000
20 -8.1124 1.00000
21 -7.6172 1.00000
22 -7.2948 1.00000
23 -7.2268 1.00000
24 -6.8508 1.00000
25 -6.7694 1.00000
26 -6.4501 1.00000
27 -2.9320 -0.00000
28 -2.8481 -0.00000
29 -0.8105 -0.00000
30 -0.5198 -0.00000
31 -0.2169 -0.00000
32 -0.2066 -0.00000
33 -0.0426 -0.00000
34 0.1088 -0.00000
35 0.1843 -0.00000
36 0.1898 -0.00000
37 0.2778 -0.00000
38 0.2975 -0.00000
39 0.3390 -0.00000
40 0.3761 -0.00000
41 0.4288 -0.00000
42 0.4478 -0.00000
43 0.4878 -0.00000
44 0.5255 -0.00000
45 0.5496 -0.00000
46 0.5803 -0.00000
47 0.5919 -0.00000
48 0.6320 -0.00000
49 0.6380 -0.00000
50 0.6808 -0.00000
51 0.7030 -0.00000
52 0.7164 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.689 27.478 0.000 0.003 0.001 0.000 0.006 0.002
27.478 38.352 0.000 0.005 0.001 0.000 0.008 0.002
0.000 0.000 4.367 0.002 -0.000 8.147 0.004 -0.001
0.003 0.005 0.002 4.370 -0.000 0.004 8.152 -0.000
0.001 0.001 -0.000 -0.000 4.366 -0.001 -0.000 8.146
0.000 0.000 8.147 0.004 -0.001 15.210 0.008 -0.001
0.006 0.008 0.004 8.152 -0.000 0.008 15.218 -0.001
0.002 0.002 -0.001 -0.000 8.146 -0.001 -0.001 15.207
pseudopotential strength for first ion, spin component: 2
19.620 27.381 -0.011 -0.019 -0.000 -0.021 -0.035 -0.000
27.381 38.218 -0.015 -0.026 -0.000 -0.029 -0.048 -0.000
-0.011 -0.015 4.341 -0.005 -0.001 8.098 -0.010 -0.002
-0.019 -0.026 -0.005 4.333 -0.001 -0.010 8.084 -0.001
-0.000 -0.000 -0.001 -0.001 4.342 -0.002 -0.001 8.101
-0.021 -0.029 8.098 -0.010 -0.002 15.119 -0.018 -0.003
-0.035 -0.048 -0.010 8.084 -0.001 -0.018 15.092 -0.002
-0.000 -0.000 -0.002 -0.001 8.101 -0.003 -0.002 15.124
total augmentation occupancy for first ion, spin component: 1
10.223 -5.340 -1.465 -2.625 0.086 0.530 0.944 -0.040
-5.340 3.115 0.995 1.758 -0.068 -0.317 -0.556 0.029
-1.465 0.995 5.197 -1.080 -0.238 -1.673 0.441 0.108
-2.625 1.758 -1.080 3.325 -0.296 0.441 -0.913 0.110
0.086 -0.068 -0.238 -0.296 5.349 0.108 0.109 -1.726
0.530 -0.317 -1.673 0.441 0.108 0.568 -0.162 -0.043
0.944 -0.556 0.441 -0.913 0.109 -0.162 0.288 -0.040
-0.040 0.029 0.108 0.110 -1.726 -0.043 -0.040 0.582
total augmentation occupancy for first ion, spin component: 2
0.600 -0.402 -0.011 -0.035 -0.008 -0.012 -0.019 0.002
-0.402 0.369 0.143 0.286 0.015 -0.007 -0.015 -0.002
-0.011 0.143 0.235 0.235 0.008 -0.054 -0.007 0.001
-0.035 0.286 0.235 0.563 0.011 -0.008 -0.061 0.002
-0.008 0.015 0.008 0.011 0.113 0.001 0.001 -0.046
-0.012 -0.007 -0.054 -0.008 0.001 0.017 -0.004 -0.001
-0.019 -0.015 -0.007 -0.061 0.001 -0.004 0.010 -0.001
0.002 -0.002 0.001 0.002 -0.046 -0.001 -0.001 0.018
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1608.86326 1407.61879 244.75207 179.92926 -430.64890 -297.53810
Hartree 2112.12747 1952.51761 1105.81200 101.54320 -340.07882 -237.70239
E(xc) -214.36738 -214.25281 -215.07886 0.33315 -0.06054 0.06857
Local -4275.89200 -3916.46512 -1935.57093 -272.34721 765.01071 530.97548
n-local -86.43904 -90.48811 -95.35487 0.93708 -1.93453 -3.84674
augment 13.40745 14.27649 15.90172 -0.25222 0.48300 1.11843
Kinetic 838.45783 842.81587 875.22783 -10.00697 7.23975 6.73255
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.8982516 -3.0331279 -3.3668893 0.1362936 0.0106634 -0.1921950
in kB -0.3869594 -0.4049674 -0.4495295 0.0181972 0.0014237 -0.0256609
external PRESSURE = -0.4138188 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.248E+02 -.468E+02 -.134E+03 0.247E+02 0.476E+02 0.134E+03 0.129E+00 -.761E+00 -.445E+00 0.607E-03 -.790E-03 -.323E-02
0.482E+02 0.116E+03 0.114E+02 -.481E+02 -.119E+03 -.101E+02 -.159E+00 0.279E+01 -.138E+01 -.392E-02 -.114E-01 -.751E-02
-.299E+02 -.794E+02 -.284E+02 0.305E+02 0.810E+02 0.287E+02 -.546E+00 -.146E+01 -.232E+00 0.725E-02 0.886E-02 0.967E-04
0.158E+03 0.109E+03 -.769E+02 -.164E+03 -.111E+03 0.790E+02 0.614E+01 0.216E+01 -.205E+01 0.540E-03 -.109E-01 0.338E-02
-.168E+03 -.111E+03 0.659E+02 0.172E+03 0.116E+03 -.686E+02 -.401E+01 -.494E+01 0.266E+01 0.116E-02 -.372E-03 0.384E-02
0.146E+03 -.149E+03 -.164E+02 -.151E+03 0.153E+03 0.179E+02 0.497E+01 -.443E+01 -.154E+01 -.221E-02 0.365E-02 0.551E-02
0.345E+02 0.249E+02 0.389E+02 -.379E+02 -.270E+02 -.431E+02 0.340E+01 0.209E+01 0.419E+01 0.357E-03 0.111E-03 0.168E-03
0.572E+01 -.521E+02 0.263E+02 -.636E+01 0.566E+02 -.292E+02 0.649E+00 -.457E+01 0.286E+01 0.796E-03 -.787E-04 -.261E-05
-.302E+02 -.959E+01 -.467E+02 0.333E+02 0.995E+01 0.512E+02 -.317E+01 -.364E+00 -.460E+01 0.522E-03 0.502E-03 -.703E-04
0.158E+02 0.757E+02 -.277E+02 -.157E+02 -.811E+02 0.293E+02 -.142E+00 0.544E+01 -.163E+01 0.764E-03 -.583E-03 0.120E-02
0.390E+02 -.165E+02 -.654E+02 -.406E+02 0.195E+02 0.697E+02 0.160E+01 -.305E+01 -.437E+01 -.152E-02 -.810E-03 0.168E-02
0.656E+02 0.156E+02 0.373E+02 -.694E+02 -.151E+02 -.414E+02 0.377E+01 -.522E+00 0.410E+01 -.497E-03 -.263E-02 -.737E-03
-.801E+02 0.114E+02 0.188E+02 0.853E+02 -.134E+02 -.198E+02 -.522E+01 0.204E+01 0.977E+00 0.304E-03 0.874E-03 0.104E-02
-.571E+01 -.376E+02 0.676E+02 0.362E+01 0.397E+02 -.724E+02 0.209E+01 -.211E+01 0.478E+01 0.176E-02 0.838E-03 -.156E-02
-.327E+02 -.620E+02 -.367E+02 0.332E+02 0.661E+02 0.404E+02 -.408E+00 -.411E+01 -.374E+01 -.211E-02 -.167E-02 0.456E-03
0.776E+02 0.604E+01 0.569E+01 -.826E+02 -.849E+01 -.609E+01 0.500E+01 0.246E+01 0.394E+00 -.285E-03 0.211E-02 0.104E-02
0.126E+02 -.459E+02 -.628E+02 -.119E+02 0.478E+02 0.680E+02 -.668E+00 -.190E+01 -.520E+01 0.150E-03 0.555E-03 -.157E-03
0.171E+02 -.691E+02 0.396E+02 -.170E+02 0.735E+02 -.432E+02 -.855E-01 -.443E+01 0.352E+01 0.346E-03 0.108E-02 0.408E-03
-.760E+02 0.195E+03 -.238E+02 0.101E+03 -.217E+03 0.144E+02 -.253E+02 0.217E+02 0.944E+01 0.136E-01 0.183E-01 0.235E-01
-.167E+03 0.144E+03 0.862E+01 0.175E+03 -.178E+03 -.985E+01 -.849E+01 0.345E+02 0.133E+01 -.366E-01 -.286E-01 -.939E-01
0.263E+02 -.650E+02 0.159E+03 -.150E+02 0.589E+02 -.189E+03 -.113E+02 0.609E+01 0.300E+02 -.133E-01 -.239E-01 0.419E-02
-----------------------------------------------------------------------------------------------
0.317E+02 -.466E+02 -.390E+02 0.284E-13 0.711E-14 0.000E+00 -.317E+02 0.466E+02 0.391E+02 -.324E-01 -.449E-01 -.607E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.42765 9.64695 10.82678 -0.013262 0.017673 0.002686
23.60403 9.89146 9.29604 -0.063370 -0.124402 -0.037378
24.16161 11.01404 9.66581 0.056773 0.122812 0.037916
4.57270 7.74799 11.45973 0.018125 0.002356 -0.001306
8.70794 10.50591 9.65814 0.017320 -0.001153 0.011246
4.47813 11.50182 10.19938 -0.005750 -0.008488 0.003162
22.96528 9.51326 8.50089 0.015050 0.011182 0.010388
24.03407 11.94528 9.09014 0.003613 -0.007462 0.009467
24.78371 11.09281 10.56563 -0.015186 -0.004636 -0.025138
4.60043 6.69541 11.77621 -0.001209 0.014672 -0.010478
4.26290 8.36424 12.32087 -0.018019 -0.003596 0.009289
3.83011 7.85807 10.65226 -0.010278 0.000599 0.008122
9.71604 10.11136 9.47004 -0.000558 0.005338 -0.011053
8.29756 10.91905 8.72277 0.000744 -0.009024 0.004413
8.77891 11.31549 10.40389 0.023587 0.015035 -0.006698
3.49402 11.01011 10.12464 0.013060 0.013842 -0.001945
4.61684 11.86830 11.23088 -0.009625 -0.010339 -0.013582
4.49670 12.36279 9.51496 -0.000899 -0.016276 -0.003127
5.87619 8.09916 10.99672 0.008653 -0.001832 -0.009802
7.90400 9.42326 10.13274 -0.005381 -0.021508 0.006919
5.51662 10.59930 9.81249 -0.013386 0.005208 0.016899
-----------------------------------------------------------------------------------
total drift: -0.007888 0.000650 0.007127
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.3324178057 eV
energy without entropy= -112.3382157111 energy(sigma->0) = -112.33435044
d Force = 0.6816531E-04[-0.140E-03, 0.276E-03] d Energy = 0.5513299E-04 0.130E-04
d Force =-0.4403096E+00[-0.436E+00,-0.445E+00] d Ewald =-0.4403103E+00 0.679E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 201( 1) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.2726649E-04 (-0.1949812E-02)
number of electron 54.0000042 magnetization 1.9999994
augmentation part 2.4463663 magnetization 0.0648683
free energy = -0.112332393190E+03 energy without entropy= -0.112338191095E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 201( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.6949782E-04 (-0.5280662E-04)
number of electron 54.0000042 magnetization 1.9999994
augmentation part 2.4463382 magnetization 0.0648425
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7246
0.7246
free energy = -0.112332462687E+03 energy without entropy= -0.112338260593E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 201( 3) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1636644E-04 (-0.9680198E-06)
number of electron 54.0000042 magnetization 1.9999994
augmentation part 2.4463252 magnetization 0.0648513
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9263
0.9263 0.9263
free energy = -0.112332479054E+03 energy without entropy= -0.112338276959E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 201( 4) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.1666820E-04 (-0.5642918E-06)
number of electron 54.0000042 magnetization 1.9999994
augmentation part 2.4463152 magnetization 0.0648508
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2181
2.0463 0.9819 0.6261
free energy = -0.112332495722E+03 energy without entropy= -0.112338293627E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 201( 5) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1000794E-04 (-0.2485060E-06)
number of electron 54.0000042 magnetization 1.9999994
augmentation part 2.4463174 magnetization 0.0648520
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1241
2.0530 0.9125 0.9125 0.6182
free energy = -0.112332505730E+03 energy without entropy= -0.112338303635E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 201( 6) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.3383616E-05 (-0.4587179E-07)
number of electron 54.0000042 magnetization 1.9999994
augmentation part 2.4463174 magnetization 0.0648520
free energy = -0.112332509114E+03 energy without entropy= -0.112338307019E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.0312 2 -59.0234 3 -58.9108 4 -59.7132 5 -59.5865
6 -59.7757 7 -42.8226 8 -42.3512 9 -42.3290 10 -41.9555
11 -42.0253 12 -41.9483 13 -41.8636 14 -41.7972 15 -41.9060
16 -42.0172 17 -42.0664 18 -42.0172 19 -80.5256 20 -80.4783
21 -80.6068
E-fermi : -4.3683 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 -25.6475 1.00000
2 -25.0625 1.00000
3 -24.9865 1.00000
4 -18.9865 1.00000
5 -17.3190 1.00000
6 -16.8390 1.00000
7 -16.5647 1.00000
8 -14.1390 1.00000
9 -13.2330 1.00000
10 -12.0140 1.00000
11 -11.7380 1.00000
12 -11.2827 1.00000
13 -11.1493 1.00000
14 -10.9334 1.00000
15 -10.8541 1.00000
16 -10.7287 1.00000
17 -10.5909 1.00000
18 -10.4781 1.00000
19 -10.3679 1.00000
20 -8.4026 1.00000
21 -7.7046 1.00000
22 -7.4369 1.00000
23 -7.3229 1.00000
24 -7.0499 1.00000
25 -6.8709 1.00000
26 -6.5153 1.00000
27 -5.4427 1.00000
28 -4.5367 1.00000
29 -1.0976 -0.00000
30 -0.5967 -0.00000
31 -0.3295 -0.00000
32 -0.3157 -0.00000
33 -0.0850 -0.00000
34 0.0177 -0.00000
35 0.0743 -0.00000
36 0.1713 -0.00000
37 0.1953 -0.00000
38 0.2179 -0.00000
39 0.2920 -0.00000
40 0.3265 -0.00000
41 0.3442 -0.00000
42 0.3931 -0.00000
43 0.4091 -0.00000
44 0.4783 -0.00000
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spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5333 1.00000
2 -24.9460 1.00000
3 -24.8801 1.00000
4 -18.5882 1.00000
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6 -16.8089 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
19.689 27.478 0.000 0.003 0.001 0.000 0.006 0.002
27.478 38.352 0.000 0.004 0.001 0.000 0.008 0.002
0.000 0.000 4.367 0.002 -0.000 8.148 0.004 -0.001
0.003 0.004 0.002 4.370 -0.000 0.004 8.152 -0.000
0.001 0.001 -0.000 -0.000 4.366 -0.001 -0.000 8.146
0.000 0.000 8.148 0.004 -0.001 15.210 0.007 -0.001
0.006 0.008 0.004 8.152 -0.000 0.007 15.218 -0.001
0.002 0.002 -0.001 -0.000 8.146 -0.001 -0.001 15.207
pseudopotential strength for first ion, spin component: 2
19.620 27.381 -0.011 -0.019 -0.000 -0.021 -0.035 -0.000
27.381 38.218 -0.015 -0.026 -0.000 -0.029 -0.048 -0.001
-0.011 -0.015 4.341 -0.005 -0.001 8.098 -0.010 -0.002
-0.019 -0.026 -0.005 4.333 -0.001 -0.010 8.084 -0.001
-0.000 -0.000 -0.001 -0.001 4.342 -0.002 -0.001 8.101
-0.021 -0.029 8.098 -0.010 -0.002 15.119 -0.018 -0.003
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total augmentation occupancy for first ion, spin component: 1
10.224 -5.340 -1.465 -2.625 0.085 0.530 0.945 -0.039
-5.340 3.115 0.995 1.758 -0.067 -0.317 -0.556 0.029
-1.465 0.995 5.199 -1.081 -0.239 -1.674 0.442 0.108
-2.625 1.758 -1.081 3.326 -0.297 0.442 -0.914 0.110
0.085 -0.067 -0.239 -0.297 5.351 0.108 0.110 -1.726
0.530 -0.317 -1.674 0.442 0.108 0.568 -0.162 -0.043
0.945 -0.556 0.442 -0.914 0.110 -0.162 0.288 -0.041
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total augmentation occupancy for first ion, spin component: 2
0.600 -0.402 -0.011 -0.035 -0.008 -0.012 -0.019 0.001
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-0.035 0.286 0.235 0.562 0.012 -0.008 -0.061 0.002
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-0.012 -0.007 -0.054 -0.008 0.001 0.017 -0.004 -0.001
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0.001 -0.002 0.001 0.002 -0.047 -0.001 -0.001 0.018
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1608.71567 1407.66308 244.70827 179.87606 -430.55379 -297.69682
Hartree 2111.95204 1952.55701 1105.79146 101.51986 -340.00232 -237.85635
E(xc) -214.36488 -214.25028 -215.07621 0.33326 -0.05991 0.06852
Local -4275.56371 -3916.56130 -1935.52087 -272.27500 764.84252 531.29469
n-local -86.43064 -90.47559 -95.35089 0.93918 -1.93653 -3.84868
augment 13.40800 14.27675 15.90334 -0.25308 0.48214 1.11767
Kinetic 838.42458 842.78219 875.21522 -10.01819 7.22784 6.73444
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9147983 -3.0639910 -3.3855445 0.1220887 -0.0000560 -0.1865313
in kB -0.3891686 -0.4090881 -0.4520202 0.0163006 -0.0000075 -0.0249047
external PRESSURE = -0.4167590 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.249E+02 -.468E+02 -.134E+03 0.248E+02 0.476E+02 0.134E+03 0.133E+00 -.761E+00 -.439E+00 0.130E-03 -.174E-03 -.195E-03
0.482E+02 0.116E+03 0.114E+02 -.481E+02 -.118E+03 -.100E+02 -.156E+00 0.280E+01 -.138E+01 -.172E-03 -.553E-03 -.383E-03
-.298E+02 -.793E+02 -.284E+02 0.304E+02 0.809E+02 0.287E+02 -.554E+00 -.147E+01 -.239E+00 0.430E-03 0.548E-03 0.414E-04
0.158E+03 0.109E+03 -.769E+02 -.164E+03 -.111E+03 0.790E+02 0.614E+01 0.216E+01 -.205E+01 0.579E-07 -.135E-03 0.492E-04
-.168E+03 -.111E+03 0.658E+02 0.172E+03 0.116E+03 -.685E+02 -.401E+01 -.494E+01 0.264E+01 -.139E-03 -.390E-03 -.142E-03
0.146E+03 -.149E+03 -.164E+02 -.151E+03 0.153E+03 0.179E+02 0.497E+01 -.443E+01 -.154E+01 -.148E-03 -.153E-03 0.153E-03
0.345E+02 0.249E+02 0.389E+02 -.379E+02 -.269E+02 -.431E+02 0.340E+01 0.209E+01 0.420E+01 -.262E-04 -.785E-04 -.895E-04
0.573E+01 -.521E+02 0.263E+02 -.638E+01 0.566E+02 -.292E+02 0.651E+00 -.458E+01 0.287E+01 0.445E-04 0.111E-03 -.465E-04
-.302E+02 -.958E+01 -.467E+02 0.333E+02 0.994E+01 0.512E+02 -.317E+01 -.363E+00 -.460E+01 0.109E-03 0.552E-04 0.633E-04
0.158E+02 0.757E+02 -.277E+02 -.157E+02 -.811E+02 0.293E+02 -.143E+00 0.544E+01 -.164E+01 -.481E-05 -.147E-03 0.169E-04
0.390E+02 -.165E+02 -.653E+02 -.406E+02 0.195E+02 0.697E+02 0.160E+01 -.305E+01 -.436E+01 -.411E-05 0.937E-04 0.131E-03
0.656E+02 0.157E+02 0.373E+02 -.694E+02 -.151E+02 -.414E+02 0.377E+01 -.520E+00 0.410E+01 -.121E-03 0.292E-04 -.148E-03
-.801E+02 0.114E+02 0.187E+02 0.853E+02 -.134E+02 -.197E+02 -.522E+01 0.204E+01 0.975E+00 0.431E-04 -.101E-03 -.708E-04
-.575E+01 -.376E+02 0.676E+02 0.367E+01 0.397E+02 -.724E+02 0.208E+01 -.211E+01 0.477E+01 -.969E-04 -.574E-04 -.982E-04
-.327E+02 -.620E+02 -.367E+02 0.331E+02 0.661E+02 0.404E+02 -.404E+00 -.411E+01 -.374E+01 0.472E-04 0.394E-04 0.170E-05
0.776E+02 0.602E+01 0.568E+01 -.826E+02 -.847E+01 -.608E+01 0.500E+01 0.246E+01 0.394E+00 -.444E-04 -.690E-04 -.123E-04
0.125E+02 -.459E+02 -.628E+02 -.119E+02 0.478E+02 0.680E+02 -.670E+00 -.190E+01 -.520E+01 -.157E-04 -.207E-04 0.435E-04
0.170E+02 -.691E+02 0.396E+02 -.170E+02 0.735E+02 -.431E+02 -.873E-01 -.443E+01 0.351E+01 -.368E-04 0.304E-04 -.360E-04
-.760E+02 0.195E+03 -.240E+02 0.101E+03 -.217E+03 0.146E+02 -.253E+02 0.217E+02 0.941E+01 0.140E-02 0.799E-03 -.152E-04
-.167E+03 0.144E+03 0.892E+01 0.175E+03 -.179E+03 -.103E+02 -.848E+01 0.345E+02 0.138E+01 -.113E-02 -.142E-02 -.178E-02
0.264E+02 -.650E+02 0.159E+03 -.152E+02 0.589E+02 -.189E+03 -.112E+02 0.609E+01 0.300E+02 0.176E-03 -.121E-02 0.372E-04
-----------------------------------------------------------------------------------------------
0.317E+02 -.466E+02 -.391E+02 -.284E-13 -.639E-13 0.568E-13 -.317E+02 0.466E+02 0.391E+02 0.442E-03 -.280E-02 -.248E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.42775 9.64683 10.82624 -0.012645 0.019154 0.009296
23.60405 9.89129 9.29583 -0.048232 -0.095704 -0.024661
24.16187 11.01436 9.66588 0.038710 0.087580 0.025678
4.57281 7.74767 11.45986 0.013080 0.009416 -0.000897
8.70810 10.50600 9.65818 0.008108 -0.002914 0.002348
4.47802 11.50186 10.19958 0.001707 -0.000562 -0.003299
22.96508 9.51335 8.50090 0.013277 0.009997 0.006468
24.03414 11.94519 9.09011 0.003284 -0.001383 0.006443
24.78365 11.09283 10.56566 -0.011303 -0.003747 -0.021112
4.60076 6.69525 11.77665 -0.000207 0.013440 -0.010875
4.26229 8.36417 12.32086 -0.015240 -0.007069 0.004659
3.83017 7.85731 10.65217 -0.006861 0.000005 0.009992
9.71641 10.11185 9.47064 -0.000205 0.003485 -0.010110
8.29838 10.91955 8.72234 0.003408 -0.011985 0.011254
8.77805 11.31520 10.40425 0.023910 0.016446 -0.004833
3.49382 11.01071 10.12486 0.009550 0.010348 -0.002532
4.61702 11.86844 11.23100 -0.009779 -0.011115 -0.014084
4.49695 12.36301 9.51492 -0.001682 -0.022742 0.002112
5.87630 8.09936 10.99710 0.003185 -0.009512 -0.010167
7.90355 9.42286 10.13137 0.006352 -0.014962 0.011065
5.51627 10.59897 9.81255 -0.018419 0.011824 0.013256
-----------------------------------------------------------------------------------
total drift: -0.004976 0.003097 0.014733
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.3325091136 eV
energy without entropy= -112.3383070190 energy(sigma->0) = -112.33444175
d Force = 0.1812722E-04[-0.108E-04, 0.471E-04] d Energy = 0.9130791E-04-0.732E-04
d Force = 0.1470878E+00[ 0.148E+00, 0.147E+00] d Ewald = 0.1470879E+00-0.420E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 202( 1) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1040163E-03 (-0.5326352E-02)
number of electron 54.0000040 magnetization 1.9999994
augmentation part 2.4462967 magnetization 0.0648657
free energy = -0.112332609746E+03 energy without entropy= -0.112338407652E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 202( 2) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) :-0.9361688E-04 (-0.1215381E-03)
number of electron 54.0000040 magnetization 1.9999994
augmentation part 2.4462612 magnetization 0.0649069
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8605
0.8605
free energy = -0.112332703363E+03 energy without entropy= -0.112338501268E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 202( 3) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) : 0.4214598E-06 (-0.2862270E-05)
number of electron 54.0000040 magnetization 1.9999994
augmentation part 2.4462612 magnetization 0.0649069
free energy = -0.112332702942E+03 energy without entropy= -0.112338500847E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.0334 2 -59.0243 3 -58.9112 4 -59.7116 5 -59.5853
6 -59.7746 7 -42.8289 8 -42.3523 9 -42.3308 10 -41.9531
11 -42.0290 12 -41.9502 13 -41.8626 14 -41.8023 15 -41.9022
16 -42.0148 17 -42.0661 18 -42.0228 19 -80.5253 20 -80.4785
21 -80.6079
E-fermi : -4.3717 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 -25.6482 1.00000
2 -25.0644 1.00000
3 -24.9879 1.00000
4 -18.9820 1.00000
5 -17.3184 1.00000
6 -16.8389 1.00000
7 -16.5642 1.00000
8 -14.1436 1.00000
9 -13.2340 1.00000
10 -12.0145 1.00000
11 -11.7388 1.00000
12 -11.2819 1.00000
13 -11.1502 1.00000
14 -10.9353 1.00000
15 -10.8544 1.00000
16 -10.7291 1.00000
17 -10.5933 1.00000
18 -10.4772 1.00000
19 -10.3670 1.00000
20 -8.4027 1.00000
21 -7.7026 1.00000
22 -7.4369 1.00000
23 -7.3231 1.00000
24 -7.0466 1.00000
25 -6.8695 1.00000
26 -6.5149 1.00000
27 -5.4463 1.00000
28 -4.5400 1.00000
29 -1.1023 -0.00000
30 -0.5961 -0.00000
31 -0.3307 -0.00000
32 -0.3171 -0.00000
33 -0.0835 -0.00000
34 0.0182 -0.00000
35 0.0785 -0.00000
36 0.1668 -0.00000
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42 0.3930 -0.00000
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45 0.5055 -0.00000
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48 0.5659 -0.00000
49 0.6002 -0.00000
50 0.6293 -0.00000
51 0.6753 -0.00000
52 0.6833 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5339 1.00000
2 -24.9478 1.00000
3 -24.8814 1.00000
4 -18.5838 1.00000
5 -17.2818 1.00000
6 -16.8088 1.00000
7 -16.5367 1.00000
8 -13.6666 1.00000
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10 -11.9437 1.00000
11 -11.6682 1.00000
12 -11.0533 1.00000
13 -10.9664 1.00000
14 -10.9024 1.00000
15 -10.8140 1.00000
16 -10.7104 1.00000
17 -10.5682 1.00000
18 -10.3418 1.00000
19 -10.1570 1.00000
20 -8.1125 1.00000
21 -7.6165 1.00000
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23 -7.2269 1.00000
24 -6.8449 1.00000
25 -6.7691 1.00000
26 -6.4498 1.00000
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50 0.6697 -0.00000
51 0.6957 -0.00000
52 0.7164 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.690 27.478 0.000 0.003 0.001 0.000 0.006 0.002
27.478 38.352 0.000 0.005 0.001 0.000 0.008 0.002
0.000 0.000 4.367 0.002 -0.000 8.147 0.004 -0.001
0.003 0.005 0.002 4.370 -0.000 0.004 8.152 -0.000
0.001 0.001 -0.000 -0.000 4.366 -0.001 -0.000 8.146
0.000 0.000 8.147 0.004 -0.001 15.210 0.008 -0.001
0.006 0.008 0.004 8.152 -0.000 0.008 15.218 -0.001
0.002 0.002 -0.001 -0.000 8.146 -0.001 -0.001 15.207
pseudopotential strength for first ion, spin component: 2
19.620 27.381 -0.011 -0.019 -0.000 -0.021 -0.035 -0.000
27.381 38.218 -0.015 -0.026 -0.000 -0.029 -0.048 -0.000
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-0.019 -0.026 -0.005 4.333 -0.001 -0.010 8.084 -0.001
-0.000 -0.000 -0.001 -0.001 4.342 -0.002 -0.001 8.101
-0.021 -0.029 8.098 -0.010 -0.002 15.119 -0.018 -0.003
-0.035 -0.048 -0.010 8.084 -0.001 -0.018 15.092 -0.002
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total augmentation occupancy for first ion, spin component: 1
10.213 -5.334 -1.462 -2.624 0.088 0.529 0.944 -0.040
-5.334 3.111 0.993 1.758 -0.069 -0.316 -0.556 0.030
-1.462 0.993 5.193 -1.078 -0.239 -1.672 0.441 0.108
-2.624 1.758 -1.078 3.322 -0.294 0.440 -0.912 0.109
0.088 -0.069 -0.239 -0.294 5.346 0.108 0.108 -1.724
0.529 -0.316 -1.672 0.440 0.108 0.567 -0.161 -0.043
0.944 -0.556 0.441 -0.912 0.108 -0.161 0.288 -0.040
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total augmentation occupancy for first ion, spin component: 2
0.600 -0.402 -0.011 -0.035 -0.008 -0.012 -0.019 0.002
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-0.011 0.143 0.235 0.235 0.008 -0.054 -0.007 0.001
-0.035 0.286 0.235 0.563 0.011 -0.008 -0.061 0.002
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0.002 -0.002 0.001 0.002 -0.046 -0.001 -0.001 0.018
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1608.93046 1407.42111 244.80591 179.69099 -430.77990 -297.40953
Hartree 2112.15940 1952.47710 1105.72036 101.50932 -340.09760 -237.60670
E(xc) -214.36627 -214.25218 -215.07801 0.33261 -0.06088 0.06803
Local -4275.98311 -3916.28251 -1935.49103 -272.12885 765.12093 530.75068
n-local -86.44918 -90.49334 -95.36184 0.93458 -1.93168 -3.84782
augment 13.40772 14.27736 15.90126 -0.25053 0.48364 1.11871
Kinetic 838.45300 842.80875 875.21371 -9.98453 7.24995 6.74162
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9038398 -3.0995558 -3.3455002 0.1035844 -0.0155444 -0.1850122
in kB -0.3877055 -0.4138365 -0.4466737 0.0138301 -0.0020754 -0.0247019
external PRESSURE = -0.4160719 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.248E+02 -.468E+02 -.134E+03 0.247E+02 0.476E+02 0.134E+03 0.133E+00 -.766E+00 -.452E+00 0.227E-03 0.503E-03 -.205E-02
0.481E+02 0.115E+03 0.113E+02 -.480E+02 -.118E+03 -.990E+01 -.142E+00 0.282E+01 -.137E+01 0.511E-02 0.464E-02 0.196E-02
-.297E+02 -.792E+02 -.283E+02 0.303E+02 0.807E+02 0.286E+02 -.563E+00 -.149E+01 -.244E+00 -.940E-03 -.554E-02 -.346E-02
0.158E+03 0.109E+03 -.770E+02 -.164E+03 -.111E+03 0.790E+02 0.614E+01 0.215E+01 -.205E+01 0.180E-03 -.554E-02 0.226E-02
-.168E+03 -.111E+03 0.660E+02 0.172E+03 0.116E+03 -.687E+02 -.400E+01 -.494E+01 0.266E+01 -.573E-03 0.716E-03 0.292E-02
0.146E+03 -.149E+03 -.164E+02 -.151E+03 0.153E+03 0.179E+02 0.497E+01 -.444E+01 -.153E+01 -.294E-03 0.142E-02 0.346E-02
0.345E+02 0.249E+02 0.390E+02 -.379E+02 -.270E+02 -.432E+02 0.341E+01 0.209E+01 0.421E+01 -.521E-04 0.161E-03 -.300E-03
0.573E+01 -.521E+02 0.263E+02 -.638E+01 0.566E+02 -.292E+02 0.651E+00 -.458E+01 0.287E+01 0.189E-03 -.292E-03 -.300E-03
-.302E+02 -.957E+01 -.467E+02 0.333E+02 0.993E+01 0.513E+02 -.317E+01 -.362E+00 -.460E+01 0.231E-03 -.251E-03 0.621E-04
0.158E+02 0.757E+02 -.277E+02 -.157E+02 -.811E+02 0.293E+02 -.141E+00 0.544E+01 -.163E+01 0.332E-03 -.513E-03 0.777E-03
0.390E+02 -.165E+02 -.654E+02 -.406E+02 0.195E+02 0.698E+02 0.160E+01 -.305E+01 -.437E+01 -.698E-03 -.288E-03 0.101E-02
0.656E+02 0.156E+02 0.373E+02 -.694E+02 -.151E+02 -.414E+02 0.377E+01 -.523E+00 0.410E+01 -.303E-03 -.141E-02 -.467E-03
-.801E+02 0.114E+02 0.188E+02 0.853E+02 -.134E+02 -.198E+02 -.522E+01 0.204E+01 0.979E+00 0.249E-03 0.573E-03 0.591E-03
-.569E+01 -.376E+02 0.677E+02 0.359E+01 0.397E+02 -.724E+02 0.209E+01 -.211E+01 0.478E+01 0.693E-03 0.745E-03 -.942E-03
-.328E+02 -.620E+02 -.366E+02 0.332E+02 0.661E+02 0.404E+02 -.413E+00 -.411E+01 -.373E+01 -.144E-02 -.935E-03 0.194E-03
0.776E+02 0.606E+01 0.569E+01 -.826E+02 -.851E+01 -.609E+01 0.500E+01 0.246E+01 0.394E+00 -.448E-03 0.833E-03 0.589E-03
0.126E+02 -.459E+02 -.628E+02 -.119E+02 0.478E+02 0.680E+02 -.667E+00 -.190E+01 -.521E+01 0.375E-03 0.396E-03 0.441E-03
0.171E+02 -.691E+02 0.397E+02 -.170E+02 0.735E+02 -.432E+02 -.841E-01 -.444E+01 0.352E+01 0.375E-03 0.108E-02 -.109E-03
-.761E+02 0.195E+03 -.237E+02 0.101E+03 -.217E+03 0.142E+02 -.253E+02 0.217E+02 0.947E+01 0.835E-02 0.156E-01 0.156E-01
-.167E+03 0.144E+03 0.833E+01 0.175E+03 -.178E+03 -.955E+01 -.851E+01 0.345E+02 0.128E+01 -.243E-01 -.109E-01 -.541E-01
0.261E+02 -.649E+02 0.159E+03 -.149E+02 0.588E+02 -.189E+03 -.113E+02 0.610E+01 0.300E+02 -.841E-03 -.177E-01 -.118E-02
-----------------------------------------------------------------------------------------------
0.317E+02 -.466E+02 -.390E+02 -.568E-13 -.568E-13 -.853E-13 -.317E+02 0.466E+02 0.391E+02 -.136E-01 -.168E-01 -.331E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.42749 9.64719 10.82720 -0.010392 0.010402 -0.002388
23.60360 9.89074 9.29595 -0.014276 -0.045112 0.001453
24.16177 11.01460 9.66599 0.016724 0.044785 0.009584
4.57274 7.74827 11.45964 0.016310 -0.002840 -0.002463
8.70791 10.50583 9.65814 0.022163 0.000602 0.022172
4.47822 11.50178 10.19922 -0.013052 -0.014278 0.008934
22.96552 9.51329 8.50093 -0.000610 0.001996 -0.007977
24.03405 11.94533 9.09021 0.002392 -0.001442 0.005219
24.78364 11.09277 10.56542 -0.008170 -0.002970 -0.014530
4.60023 6.69563 11.77584 -0.001666 0.013458 -0.009861
4.26316 8.36422 12.32091 -0.018524 -0.000611 0.012423
3.83001 7.85855 10.65240 -0.012027 0.001317 0.006273
9.71580 10.11109 9.46957 0.000628 0.005106 -0.011681
8.29708 10.91863 8.72314 -0.002941 -0.006177 -0.003033
8.77966 11.31581 10.40362 0.022524 0.010706 -0.009890
3.49422 11.00983 10.12448 0.012549 0.014093 -0.002248
4.61664 11.86811 11.23068 -0.009500 -0.008101 -0.010615
4.49654 12.36246 9.51499 -0.000688 -0.007308 -0.009667
5.87615 8.09895 10.99639 0.012797 0.007819 -0.010643
7.90434 9.42338 10.13370 -0.011433 -0.019372 0.013045
5.51667 10.59961 9.81257 -0.002809 -0.002072 0.015893
-----------------------------------------------------------------------------------
total drift: -0.006106 0.003838 0.008989
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.3327029417 eV
energy without entropy= -112.3385008470 energy(sigma->0) = -112.33463558
d Force = 0.1917664E-03[ 0.122E-03, 0.261E-03] d Energy = 0.1938281E-03-0.206E-05
d Force =-0.7045584E-01[-0.691E-01,-0.718E-01] d Ewald =-0.7045595E-01 0.115E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000194 1 .order -0.000192 -0.000261 -0.000122
(g-gl).g = 0.143E-02 g.g = 0.136E-02 gl.gl = 0.131E-02
g(Force) = 0.136E-02 g(Stress)= 0.000E+00 ortho = 0.900E-04
gamma = 1.09383
trial = 0.17867
opt step = 0.33637 (harmonic = 0.33637) maximal distance =0.00438171
next E = -112.332755 (d E = -0.00025)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 203( 1) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) : 0.1053599E-04 (-0.4090141E-02)
number of electron 54.0000038 magnetization 1.9999994
augmentation part 2.4462917 magnetization 0.0649251
free energy = -0.112332692827E+03 energy without entropy= -0.112338490733E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 203( 2) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.7086019E-04 (-0.8762505E-04)
number of electron 54.0000038 magnetization 1.9999994
augmentation part 2.4462533 magnetization 0.0649561
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9426
0.9426
free energy = -0.112332763687E+03 energy without entropy= -0.112338561593E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 203( 3) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) : 0.4780604E-05 (-0.2187148E-05)
number of electron 54.0000038 magnetization 1.9999994
augmentation part 2.4462533 magnetization 0.0649561
free energy = -0.112332758907E+03 energy without entropy= -0.112338556812E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.0359 2 -59.0256 3 -58.9122 4 -59.7097 5 -59.5844
6 -59.7732 7 -42.8333 8 -42.3530 9 -42.3322 10 -41.9520
11 -42.0313 12 -41.9509 13 -41.8617 14 -41.8063 15 -41.8991
16 -42.0123 17 -42.0665 18 -42.0273 19 -80.5246 20 -80.4791
21 -80.6087
E-fermi : -4.3749 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 -25.6489 1.00000
2 -25.0659 1.00000
3 -24.9892 1.00000
4 -18.9789 1.00000
5 -17.3179 1.00000
6 -16.8388 1.00000
7 -16.5638 1.00000
8 -14.1474 1.00000
9 -13.2348 1.00000
10 -12.0149 1.00000
11 -11.7395 1.00000
12 -11.2814 1.00000
13 -11.1510 1.00000
14 -10.9368 1.00000
15 -10.8545 1.00000
16 -10.7294 1.00000
17 -10.5953 1.00000
18 -10.4766 1.00000
19 -10.3663 1.00000
20 -8.4028 1.00000
21 -7.7009 1.00000
22 -7.4369 1.00000
23 -7.3231 1.00000
24 -7.0441 1.00000
25 -6.8685 1.00000
26 -6.5145 1.00000
27 -5.4496 1.00000
28 -4.5432 1.00000
29 -1.1065 -0.00000
30 -0.5943 -0.00000
31 -0.3313 -0.00000
32 -0.3162 -0.00000
33 -0.0807 -0.00000
34 0.0192 -0.00000
35 0.0833 -0.00000
36 0.1630 -0.00000
37 0.1996 -0.00000
38 0.2268 -0.00000
39 0.2901 -0.00000
40 0.3239 -0.00000
41 0.3398 -0.00000
42 0.3928 -0.00000
43 0.4069 -0.00000
44 0.4901 -0.00000
45 0.5059 -0.00000
46 0.5132 -0.00000
47 0.5554 -0.00000
48 0.5685 -0.00000
49 0.5960 -0.00000
50 0.6331 -0.00000
51 0.6703 -0.00000
52 0.6841 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5345 1.00000
2 -24.9492 1.00000
3 -24.8827 1.00000
4 -18.5806 1.00000
5 -17.2813 1.00000
6 -16.8087 1.00000
7 -16.5362 1.00000
8 -13.6702 1.00000
9 -13.1131 1.00000
10 -11.9440 1.00000
11 -11.6689 1.00000
12 -11.0541 1.00000
13 -10.9659 1.00000
14 -10.9039 1.00000
15 -10.8140 1.00000
16 -10.7106 1.00000
17 -10.5702 1.00000
18 -10.3409 1.00000
19 -10.1572 1.00000
20 -8.1126 1.00000
21 -7.6147 1.00000
22 -7.2943 1.00000
23 -7.2273 1.00000
24 -6.8423 1.00000
25 -6.7680 1.00000
26 -6.4493 1.00000
27 -2.9360 -0.00000
28 -2.8540 -0.00000
29 -0.8224 -0.00000
30 -0.5128 -0.00000
31 -0.2180 -0.00000
32 -0.1875 -0.00000
33 -0.0371 -0.00000
34 0.1141 -0.00000
35 0.1783 -0.00000
36 0.1834 -0.00000
37 0.2812 -0.00000
38 0.2886 -0.00000
39 0.3437 -0.00000
40 0.3851 -0.00000
41 0.4383 -0.00000
42 0.4517 -0.00000
43 0.4844 -0.00000
44 0.5278 -0.00000
45 0.5467 -0.00000
46 0.5825 -0.00000
47 0.5912 -0.00000
48 0.6237 -0.00000
49 0.6463 -0.00000
50 0.6716 -0.00000
51 0.6933 -0.00000
52 0.7212 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.690 27.478 0.000 0.003 0.001 0.000 0.006 0.002
27.478 38.352 0.000 0.005 0.001 0.000 0.008 0.002
0.000 0.000 4.367 0.002 -0.000 8.147 0.004 -0.001
0.003 0.005 0.002 4.370 -0.000 0.004 8.152 -0.001
0.001 0.001 -0.000 -0.000 4.366 -0.001 -0.001 8.146
0.000 0.000 8.147 0.004 -0.001 15.210 0.008 -0.001
0.006 0.008 0.004 8.152 -0.001 0.008 15.218 -0.001
0.002 0.002 -0.001 -0.001 8.146 -0.001 -0.001 15.207
pseudopotential strength for first ion, spin component: 2
19.620 27.382 -0.011 -0.019 -0.000 -0.021 -0.035 -0.000
27.382 38.218 -0.015 -0.026 -0.000 -0.029 -0.048 -0.000
-0.011 -0.015 4.341 -0.005 -0.001 8.098 -0.010 -0.002
-0.019 -0.026 -0.005 4.333 -0.001 -0.010 8.084 -0.001
-0.000 -0.000 -0.001 -0.001 4.342 -0.002 -0.001 8.101
-0.021 -0.029 8.098 -0.010 -0.002 15.119 -0.018 -0.003
-0.035 -0.048 -0.010 8.084 -0.001 -0.018 15.092 -0.002
-0.000 -0.000 -0.002 -0.001 8.101 -0.003 -0.002 15.124
total augmentation occupancy for first ion, spin component: 1
10.199 -5.326 -1.458 -2.623 0.091 0.527 0.943 -0.042
-5.326 3.107 0.991 1.757 -0.072 -0.315 -0.555 0.030
-1.458 0.991 5.187 -1.075 -0.238 -1.669 0.440 0.108
-2.623 1.757 -1.075 3.318 -0.291 0.439 -0.910 0.108
0.091 -0.072 -0.238 -0.291 5.340 0.108 0.107 -1.722
0.527 -0.315 -1.669 0.439 0.108 0.566 -0.161 -0.043
0.943 -0.555 0.440 -0.910 0.107 -0.161 0.287 -0.040
-0.042 0.030 0.108 0.108 -1.722 -0.043 -0.040 0.581
total augmentation occupancy for first ion, spin component: 2
0.600 -0.402 -0.011 -0.035 -0.008 -0.012 -0.019 0.002
-0.402 0.369 0.143 0.286 0.014 -0.007 -0.015 -0.002
-0.011 0.143 0.235 0.235 0.007 -0.054 -0.007 0.001
-0.035 0.286 0.235 0.563 0.011 -0.008 -0.061 0.002
-0.008 0.014 0.007 0.011 0.113 0.001 0.001 -0.046
-0.012 -0.007 -0.054 -0.008 0.001 0.017 -0.004 -0.001
-0.019 -0.015 -0.007 -0.061 0.001 -0.004 0.010 -0.001
0.002 -0.002 0.001 0.002 -0.046 -0.001 -0.001 0.018
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1609.11777 1407.20466 244.89495 179.52631 -430.97819 -297.15474
Hartree 2112.33468 1952.40818 1105.66013 101.50108 -340.17976 -237.38788
E(xc) -214.36796 -214.25437 -215.07997 0.33206 -0.06164 0.06757
Local -4276.34214 -3916.03751 -1935.46860 -272.00165 765.36201 530.27294
n-local -86.46539 -90.50776 -95.36951 0.93194 -1.92838 -3.84708
augment 13.40733 14.27763 15.89927 -0.24836 0.48480 1.11949
Kinetic 838.47890 842.82872 875.21196 -9.95649 7.26718 6.74747
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.8926693 -3.1362994 -3.3076264 0.0848815 -0.0339782 -0.1822236
in kB -0.3862141 -0.4187423 -0.4416170 0.0113329 -0.0045366 -0.0243295
external PRESSURE = -0.4155245 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.247E+02 -.468E+02 -.134E+03 0.246E+02 0.476E+02 0.134E+03 0.136E+00 -.769E+00 -.462E+00 0.383E-03 0.729E-03 -.188E-02
0.480E+02 0.115E+03 0.112E+02 -.479E+02 -.118E+03 -.977E+01 -.129E+00 0.283E+01 -.136E+01 0.402E-02 0.337E-02 0.135E-02
-.297E+02 -.791E+02 -.283E+02 0.302E+02 0.806E+02 0.285E+02 -.571E+00 -.150E+01 -.247E+00 -.546E-03 -.418E-02 -.276E-02
0.158E+03 0.109E+03 -.770E+02 -.164E+03 -.111E+03 0.790E+02 0.614E+01 0.214E+01 -.206E+01 0.441E-03 -.422E-02 0.175E-02
-.168E+03 -.111E+03 0.662E+02 0.172E+03 0.116E+03 -.688E+02 -.399E+01 -.493E+01 0.269E+01 -.862E-03 0.396E-03 0.231E-02
0.146E+03 -.149E+03 -.164E+02 -.151E+03 0.153E+03 0.179E+02 0.497E+01 -.444E+01 -.153E+01 0.200E-03 0.118E-02 0.264E-02
0.345E+02 0.249E+02 0.390E+02 -.379E+02 -.270E+02 -.432E+02 0.341E+01 0.210E+01 0.422E+01 -.795E-04 0.948E-04 -.306E-03
0.573E+01 -.520E+02 0.263E+02 -.638E+01 0.566E+02 -.292E+02 0.651E+00 -.458E+01 0.287E+01 0.189E-03 -.134E-03 -.279E-03
-.302E+02 -.956E+01 -.467E+02 0.334E+02 0.992E+01 0.513E+02 -.317E+01 -.361E+00 -.461E+01 0.260E-03 -.150E-03 0.122E-03
0.159E+02 0.757E+02 -.277E+02 -.157E+02 -.811E+02 0.293E+02 -.139E+00 0.544E+01 -.163E+01 0.352E-03 -.331E-03 0.685E-03
0.390E+02 -.164E+02 -.654E+02 -.406E+02 0.195E+02 0.698E+02 0.159E+01 -.305E+01 -.438E+01 -.570E-03 -.230E-03 0.787E-03
0.657E+02 0.156E+02 0.373E+02 -.694E+02 -.151E+02 -.414E+02 0.377E+01 -.526E+00 0.410E+01 -.145E-03 -.118E-02 -.392E-03
-.801E+02 0.114E+02 0.189E+02 0.853E+02 -.135E+02 -.199E+02 -.522E+01 0.204E+01 0.983E+00 0.839E-04 0.483E-03 0.479E-03
-.563E+01 -.376E+02 0.677E+02 0.351E+01 0.397E+02 -.725E+02 0.210E+01 -.211E+01 0.479E+01 0.645E-03 0.582E-03 -.807E-03
-.328E+02 -.620E+02 -.366E+02 0.333E+02 0.661E+02 0.403E+02 -.420E+00 -.411E+01 -.373E+01 -.144E-02 -.869E-03 0.211E-03
0.776E+02 0.609E+01 0.570E+01 -.825E+02 -.854E+01 -.610E+01 0.499E+01 0.247E+01 0.394E+00 -.220E-03 0.811E-03 0.477E-03
0.126E+02 -.459E+02 -.628E+02 -.120E+02 0.478E+02 0.680E+02 -.664E+00 -.190E+01 -.521E+01 0.418E-03 0.316E-03 0.271E-03
0.171E+02 -.691E+02 0.397E+02 -.170E+02 0.736E+02 -.432E+02 -.811E-01 -.444E+01 0.353E+01 0.419E-03 0.800E-03 -.661E-04
-.761E+02 0.195E+03 -.234E+02 0.101E+03 -.217E+03 0.139E+02 -.253E+02 0.218E+02 0.952E+01 0.655E-02 0.129E-01 0.125E-01
-.167E+03 0.144E+03 0.777E+01 0.175E+03 -.178E+03 -.890E+01 -.853E+01 0.345E+02 0.119E+01 -.196E-01 -.830E-02 -.439E-01
0.259E+02 -.649E+02 0.159E+03 -.146E+02 0.588E+02 -.189E+03 -.113E+02 0.610E+01 0.300E+02 -.491E-03 -.135E-01 -.140E-02
-----------------------------------------------------------------------------------------------
0.318E+02 -.466E+02 -.390E+02 0.355E-13 -.782E-13 -.568E-13 -.318E+02 0.466E+02 0.391E+02 -.100E-01 -.115E-01 -.282E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.42725 9.64751 10.82805 -0.008916 0.003211 -0.011423
23.60321 9.89025 9.29606 0.016774 0.000615 0.025596
24.16169 11.01481 9.66608 -0.003477 0.005449 -0.005635
4.57267 7.74880 11.45944 0.019053 -0.015065 -0.004495
8.70774 10.50568 9.65809 0.035210 0.004155 0.040570
4.47840 11.50171 10.19889 -0.026518 -0.027165 0.020558
22.96590 9.51323 8.50096 -0.013065 -0.005361 -0.021400
24.03398 11.94545 9.09029 0.001505 -0.001626 0.003790
24.78364 11.09273 10.56521 -0.005328 -0.002436 -0.008927
4.59976 6.69597 11.77513 -0.003020 0.013340 -0.009347
4.26393 8.36426 12.32096 -0.021589 0.005313 0.019633
3.82987 7.85963 10.65261 -0.016992 0.002466 0.002528
9.71527 10.11041 9.46863 0.001463 0.006571 -0.013257
8.29593 10.91782 8.72384 -0.009131 -0.000709 -0.016671
8.78108 11.31636 10.40307 0.021279 0.005161 -0.015076
3.49458 11.00905 10.12414 0.014914 0.017004 -0.002350
4.61630 11.86782 11.23039 -0.009338 -0.005410 -0.007644
4.49617 12.36197 9.51505 0.000005 0.006947 -0.020821
5.87602 8.09858 10.99575 0.021081 0.022265 -0.012343
7.90504 9.42385 10.13576 -0.025625 -0.021471 0.018856
5.51703 10.60017 9.81258 0.011714 -0.013255 0.017856
-----------------------------------------------------------------------------------
total drift: -0.005797 0.006020 0.010160
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.3327589067 eV
energy without entropy= -112.3385568121 energy(sigma->0) = -112.33469154
d Force = 0.5969339E-04[ 0.113E-04, 0.108E-03] d Energy = 0.5596505E-04 0.373E-05
d Force =-0.5989185E-01[-0.588E-01,-0.610E-01] d Ewald =-0.5989192E-01 0.650E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 204( 1) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.1004469E-03 (-0.1926396E-02)
number of electron 54.0000036 magnetization 1.9999994
augmentation part 2.4461834 magnetization 0.0649403
free energy = -0.112332864134E+03 energy without entropy= -0.112338662040E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 204( 2) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.3811298E-04 (-0.4067357E-04)
number of electron 54.0000036 magnetization 1.9999994
augmentation part 2.4461976 magnetization 0.0649472
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8900
0.8900
free energy = -0.112332902247E+03 energy without entropy= -0.112338700153E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 204( 3) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.1509728E-05 (-0.8609050E-06)
number of electron 54.0000036 magnetization 1.9999994
augmentation part 2.4461976 magnetization 0.0649472
free energy = -0.112332900737E+03 energy without entropy= -0.112338698643E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.0360 2 -59.0267 3 -58.9121 4 -59.7088 5 -59.5845
6 -59.7731 7 -42.8306 8 -42.3547 9 -42.3330 10 -41.9546
11 -42.0284 12 -41.9490 13 -41.8643 14 -41.8025 15 -41.9020
16 -42.0170 17 -42.0689 18 -42.0249 19 -80.5242 20 -80.4792
21 -80.6097
E-fermi : -4.3754 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 -25.6490 1.00000
2 -25.0664 1.00000
3 -24.9876 1.00000
4 -18.9775 1.00000
5 -17.3184 1.00000
6 -16.8401 1.00000
7 -16.5642 1.00000
8 -14.1473 1.00000
9 -13.2350 1.00000
10 -12.0156 1.00000
11 -11.7388 1.00000
12 -11.2814 1.00000
13 -11.1513 1.00000
14 -10.9367 1.00000
15 -10.8550 1.00000
16 -10.7294 1.00000
17 -10.5936 1.00000
18 -10.4749 1.00000
19 -10.3659 1.00000
20 -8.4039 1.00000
21 -7.7021 1.00000
22 -7.4378 1.00000
23 -7.3238 1.00000
24 -7.0430 1.00000
25 -6.8691 1.00000
26 -6.5147 1.00000
27 -5.4523 1.00000
28 -4.5438 1.00000
29 -1.1082 -0.00000
30 -0.5939 -0.00000
31 -0.3315 -0.00000
32 -0.3163 -0.00000
33 -0.0804 -0.00000
34 0.0188 -0.00000
35 0.0825 -0.00000
36 0.1634 -0.00000
37 0.2001 -0.00000
38 0.2299 -0.00000
39 0.2891 -0.00000
40 0.3242 -0.00000
41 0.3407 -0.00000
42 0.3936 -0.00000
43 0.4088 -0.00000
44 0.4928 -0.00000
45 0.5081 -0.00000
46 0.5175 -0.00000
47 0.5561 -0.00000
48 0.5724 -0.00000
49 0.5951 -0.00000
50 0.6336 -0.00000
51 0.6690 -0.00000
52 0.6857 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5346 1.00000
2 -24.9497 1.00000
3 -24.8812 1.00000
4 -18.5794 1.00000
5 -17.2818 1.00000
6 -16.8100 1.00000
7 -16.5366 1.00000
8 -13.6700 1.00000
9 -13.1132 1.00000
10 -11.9448 1.00000
11 -11.6682 1.00000
12 -11.0545 1.00000
13 -10.9659 1.00000
14 -10.9038 1.00000
15 -10.8144 1.00000
16 -10.7106 1.00000
17 -10.5686 1.00000
18 -10.3406 1.00000
19 -10.1559 1.00000
20 -8.1136 1.00000
21 -7.6160 1.00000
22 -7.2954 1.00000
23 -7.2278 1.00000
24 -6.8410 1.00000
25 -6.7686 1.00000
26 -6.4495 1.00000
27 -2.9375 -0.00000
28 -2.8541 -0.00000
29 -0.8239 -0.00000
30 -0.5124 -0.00000
31 -0.2183 -0.00000
32 -0.1885 -0.00000
33 -0.0358 -0.00000
34 0.1143 -0.00000
35 0.1781 -0.00000
36 0.1894 -0.00000
37 0.2799 -0.00000
38 0.2895 -0.00000
39 0.3465 -0.00000
40 0.3864 -0.00000
41 0.4394 -0.00000
42 0.4550 -0.00000
43 0.4858 -0.00000
44 0.5283 -0.00000
45 0.5499 -0.00000
46 0.5822 -0.00000
47 0.5965 -0.00000
48 0.6232 -0.00000
49 0.6482 -0.00000
50 0.6750 -0.00000
51 0.6946 -0.00000
52 0.7238 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.690 27.478 0.000 0.003 0.001 0.000 0.006 0.001
27.478 38.352 0.000 0.005 0.001 0.000 0.008 0.002
0.000 0.000 4.367 0.002 -0.000 8.147 0.004 -0.001
0.003 0.005 0.002 4.370 -0.000 0.004 8.152 -0.001
0.001 0.001 -0.000 -0.000 4.366 -0.001 -0.001 8.146
0.000 0.000 8.147 0.004 -0.001 15.210 0.007 -0.001
0.006 0.008 0.004 8.152 -0.001 0.007 15.218 -0.001
0.001 0.002 -0.001 -0.001 8.146 -0.001 -0.001 15.207
pseudopotential strength for first ion, spin component: 2
19.620 27.382 -0.011 -0.019 -0.000 -0.021 -0.035 -0.000
27.382 38.219 -0.015 -0.026 -0.000 -0.029 -0.048 -0.000
-0.011 -0.015 4.341 -0.005 -0.001 8.098 -0.010 -0.002
-0.019 -0.026 -0.005 4.333 -0.001 -0.010 8.084 -0.001
-0.000 -0.000 -0.001 -0.001 4.342 -0.002 -0.001 8.101
-0.021 -0.029 8.098 -0.010 -0.002 15.119 -0.018 -0.003
-0.035 -0.048 -0.010 8.084 -0.001 -0.018 15.092 -0.002
-0.000 -0.000 -0.002 -0.001 8.101 -0.003 -0.002 15.124
total augmentation occupancy for first ion, spin component: 1
10.199 -5.326 -1.457 -2.624 0.093 0.527 0.944 -0.043
-5.326 3.107 0.990 1.758 -0.073 -0.315 -0.556 0.031
-1.457 0.990 5.188 -1.075 -0.239 -1.670 0.440 0.108
-2.624 1.758 -1.075 3.317 -0.289 0.439 -0.910 0.107
0.093 -0.073 -0.239 -0.289 5.341 0.108 0.106 -1.723
0.527 -0.315 -1.670 0.439 0.108 0.566 -0.161 -0.043
0.944 -0.556 0.440 -0.910 0.106 -0.161 0.287 -0.039
-0.043 0.031 0.108 0.107 -1.723 -0.043 -0.039 0.581
total augmentation occupancy for first ion, spin component: 2
0.600 -0.402 -0.011 -0.035 -0.008 -0.012 -0.019 0.002
-0.402 0.369 0.143 0.286 0.014 -0.007 -0.015 -0.002
-0.011 0.143 0.235 0.235 0.007 -0.054 -0.007 0.001
-0.035 0.286 0.235 0.563 0.010 -0.008 -0.061 0.002
-0.008 0.014 0.007 0.010 0.113 0.001 0.001 -0.046
-0.012 -0.007 -0.054 -0.008 0.001 0.017 -0.004 -0.001
-0.019 -0.015 -0.007 -0.061 0.001 -0.004 0.010 -0.001
0.002 -0.002 0.001 0.002 -0.046 -0.001 -0.001 0.018
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1609.40751 1407.14031 244.75097 179.41893 -431.07606 -296.96664
Hartree 2112.54561 1952.39585 1105.56001 101.50476 -340.23321 -237.23439
E(xc) -214.36847 -214.25544 -215.08051 0.33184 -0.06181 0.06732
Local -4276.82640 -3915.98036 -1935.22577 -271.92125 765.50112 529.92425
n-local -86.45877 -90.50199 -95.36642 0.92876 -1.93020 -3.84557
augment 13.40613 14.27799 15.89906 -0.24736 0.48528 1.11990
Kinetic 838.46753 842.83476 875.21734 -9.94354 7.27823 6.75604
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.8827138 -3.1447265 -3.3011747 0.0721391 -0.0366386 -0.1790828
in kB -0.3848849 -0.4198675 -0.4407556 0.0096316 -0.0048918 -0.0239102
external PRESSURE = -0.4151693 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.246E+02 -.469E+02 -.134E+03 0.245E+02 0.476E+02 0.134E+03 0.140E+00 -.766E+00 -.453E+00 -.325E-03 0.197E-02 -.116E-02
0.480E+02 0.115E+03 0.111E+02 -.479E+02 -.118E+03 -.970E+01 -.127E+00 0.283E+01 -.137E+01 0.155E-02 0.254E-02 -.108E-02
-.296E+02 -.791E+02 -.282E+02 0.302E+02 0.806E+02 0.285E+02 -.572E+00 -.151E+01 -.245E+00 0.235E-03 -.123E-02 -.173E-02
0.158E+03 0.109E+03 -.770E+02 -.164E+03 -.111E+03 0.791E+02 0.613E+01 0.215E+01 -.206E+01 -.169E-02 -.118E-02 0.149E-02
-.168E+03 -.111E+03 0.662E+02 0.172E+03 0.116E+03 -.689E+02 -.400E+01 -.493E+01 0.268E+01 -.258E-02 0.121E-02 -.262E-02
0.146E+03 -.149E+03 -.163E+02 -.151E+03 0.153E+03 0.179E+02 0.498E+01 -.443E+01 -.153E+01 0.197E-02 0.425E-02 -.967E-03
0.345E+02 0.248E+02 0.390E+02 -.379E+02 -.269E+02 -.432E+02 0.340E+01 0.209E+01 0.422E+01 0.174E-03 0.378E-03 -.389E-04
0.573E+01 -.520E+02 0.263E+02 -.638E+01 0.566E+02 -.292E+02 0.651E+00 -.458E+01 0.287E+01 0.204E-03 -.101E-03 -.112E-03
-.302E+02 -.955E+01 -.467E+02 0.334E+02 0.991E+01 0.513E+02 -.318E+01 -.359E+00 -.461E+01 0.184E-03 0.165E-04 0.300E-05
0.159E+02 0.757E+02 -.276E+02 -.158E+02 -.812E+02 0.293E+02 -.136E+00 0.544E+01 -.163E+01 -.711E-04 -.222E-03 0.543E-03
0.389E+02 -.164E+02 -.654E+02 -.405E+02 0.195E+02 0.698E+02 0.159E+01 -.305E+01 -.437E+01 -.409E-03 -.563E-03 -.152E-03
0.657E+02 0.156E+02 0.372E+02 -.695E+02 -.150E+02 -.413E+02 0.377E+01 -.528E+00 0.409E+01 0.174E-04 -.729E-03 0.139E-03
-.801E+02 0.115E+02 0.190E+02 0.853E+02 -.135E+02 -.200E+02 -.522E+01 0.205E+01 0.991E+00 -.849E-05 0.448E-03 -.164E-03
-.559E+01 -.376E+02 0.677E+02 0.348E+01 0.397E+02 -.725E+02 0.211E+01 -.211E+01 0.478E+01 0.759E-03 0.265E-03 -.716E-04
-.329E+02 -.620E+02 -.365E+02 0.333E+02 0.662E+02 0.402E+02 -.425E+00 -.411E+01 -.373E+01 -.118E-02 -.148E-03 -.159E-03
0.776E+02 0.611E+01 0.573E+01 -.826E+02 -.857E+01 -.612E+01 0.500E+01 0.247E+01 0.396E+00 -.813E-03 0.422E-03 -.532E-05
0.126E+02 -.459E+02 -.628E+02 -.120E+02 0.478E+02 0.680E+02 -.664E+00 -.190E+01 -.521E+01 0.398E-03 0.827E-03 0.151E-03
0.171E+02 -.691E+02 0.397E+02 -.171E+02 0.735E+02 -.432E+02 -.808E-01 -.444E+01 0.352E+01 0.384E-03 0.380E-03 0.243E-03
-.760E+02 0.196E+03 -.233E+02 0.101E+03 -.217E+03 0.137E+02 -.253E+02 0.218E+02 0.955E+01 -.542E-02 -.211E-02 0.117E-01
-.167E+03 0.144E+03 0.749E+01 0.176E+03 -.178E+03 -.858E+01 -.855E+01 0.345E+02 0.115E+01 0.102E-02 0.398E-02 -.347E-01
0.258E+02 -.650E+02 0.159E+03 -.145E+02 0.589E+02 -.189E+03 -.113E+02 0.608E+01 0.300E+02 -.709E-02 -.166E-02 -.852E-02
-----------------------------------------------------------------------------------------------
0.318E+02 -.466E+02 -.390E+02 0.000E+00 -.711E-13 0.142E-12 -.318E+02 0.466E+02 0.391E+02 -.127E-01 0.873E-02 -.373E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.42702 9.64775 10.82847 -0.005393 -0.001005 -0.008461
23.60313 9.88995 9.29639 0.021599 0.016916 0.024088
24.16159 11.01499 9.66608 -0.011116 -0.015297 -0.010244
4.57282 7.74898 11.45928 0.013283 -0.004453 -0.004628
8.70799 10.50563 9.65848 0.019940 0.000142 0.027276
4.47824 11.50139 10.19889 -0.016067 -0.016290 0.011247
22.96602 9.51313 8.50076 -0.010634 -0.004441 -0.016875
24.03394 11.94551 9.09038 0.000019 0.000694 0.000553
24.78358 11.09268 10.56498 -0.002465 -0.001016 -0.004122
4.59943 6.69632 11.77458 -0.001248 0.004855 -0.007405
4.26419 8.36434 12.32119 -0.018549 0.002810 0.015412
3.82961 7.86035 10.65276 -0.015038 0.002244 0.002827
9.71494 10.11005 9.46790 0.007441 0.003450 -0.012643
8.29511 10.91730 8.72412 -0.005617 -0.003016 -0.009535
8.78219 11.31676 10.40257 0.020609 0.006894 -0.009486
3.49495 11.00873 10.12390 0.003574 0.009808 -0.003133
4.61599 11.86759 11.23013 -0.009423 -0.003216 -0.001178
4.49594 12.36173 9.51488 -0.000715 0.004066 -0.017876
5.87615 8.09857 10.99522 0.016344 0.021503 -0.010321
7.90522 9.42392 10.13725 -0.017226 -0.011626 0.019487
5.51738 10.60039 9.81277 0.010683 -0.013023 0.015017
-----------------------------------------------------------------------------------
total drift: -0.003072 0.007394 0.015443
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.3329007375 eV
energy without entropy= -112.3386986429 energy(sigma->0) = -112.33483337
d Force = 0.1359412E-03[ 0.118E-03, 0.154E-03] d Energy = 0.1418307E-03-0.589E-05
d Force =-0.8141668E-01[-0.809E-01,-0.819E-01] d Ewald =-0.8141667E-01-0.159E-08
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000142 1 .order -0.000136 -0.000154 -0.000118
(g-gl).g = 0.648E-03 g.g = 0.700E-03 gl.gl = 0.136E-02
g(Force) = 0.700E-03 g(Stress)= 0.000E+00 ortho = 0.719E-04
gamma = 0.47530
trial = 0.21021
opt step = 0.84083 (harmonic = 0.88027) maximal distance =0.00597091
next E = -112.333082 (d E = -0.00032)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 205( 1) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) : 0.1804843E-03 (-0.1753692E-01)
number of electron 54.0000032 magnetization 1.9999994
augmentation part 2.4458243 magnetization 0.0648945
free energy = -0.112332721763E+03 energy without entropy= -0.112338519668E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 205( 2) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.2929607E-03 (-0.3869375E-03)
number of electron 54.0000032 magnetization 1.9999994
augmentation part 2.4459131 magnetization 0.0649192
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8668
0.8668
free energy = -0.112333014724E+03 energy without entropy= -0.112338812629E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 205( 3) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.6206615E-05 (-0.8722752E-05)
number of electron 54.0000032 magnetization 1.9999994
augmentation part 2.4459131 magnetization 0.0649192
free energy = -0.112333020930E+03 energy without entropy= -0.112338818836E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.0344 2 -59.0295 3 -58.9116 4 -59.7073 5 -59.5845
6 -59.7728 7 -42.8248 8 -42.3601 9 -42.3359 10 -41.9598
11 -42.0220 12 -41.9456 13 -41.8720 14 -41.7925 15 -41.9099
16 -42.0314 17 -42.0748 18 -42.0193 19 -80.5235 20 -80.4780
21 -80.6127
E-fermi : -4.3759 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 -25.6489 1.00000
2 -25.0681 1.00000
3 -24.9824 1.00000
4 -18.9727 1.00000
5 -17.3194 1.00000
6 -16.8437 1.00000
7 -16.5651 1.00000
8 -14.1482 1.00000
9 -13.2350 1.00000
10 -12.0175 1.00000
11 -11.7363 1.00000
12 -11.2815 1.00000
13 -11.1522 1.00000
14 -10.9366 1.00000
15 -10.8562 1.00000
16 -10.7296 1.00000
17 -10.5885 1.00000
18 -10.4699 1.00000
19 -10.3646 1.00000
20 -8.4067 1.00000
21 -7.7049 1.00000
22 -7.4406 1.00000
23 -7.3258 1.00000
24 -7.0393 1.00000
25 -6.8699 1.00000
26 -6.5153 1.00000
27 -5.4604 1.00000
28 -4.5443 1.00000
29 -1.1135 -0.00000
30 -0.5928 -0.00000
31 -0.3339 -0.00000
32 -0.3160 -0.00000
33 -0.0796 -0.00000
34 0.0194 -0.00000
35 0.0860 -0.00000
36 0.1647 -0.00000
37 0.2018 -0.00000
38 0.2354 -0.00000
39 0.2882 -0.00000
40 0.3246 -0.00000
41 0.3412 -0.00000
42 0.3963 -0.00000
43 0.4088 -0.00000
44 0.4937 -0.00000
45 0.5076 -0.00000
46 0.5187 -0.00000
47 0.5590 -0.00000
48 0.5740 -0.00000
49 0.5991 -0.00000
50 0.6327 -0.00000
51 0.6703 -0.00000
52 0.6863 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5344 1.00000
2 -24.9514 1.00000
3 -24.8759 1.00000
4 -18.5751 1.00000
5 -17.2828 1.00000
6 -16.8136 1.00000
7 -16.5376 1.00000
8 -13.6707 1.00000
9 -13.1132 1.00000
10 -11.9467 1.00000
11 -11.6658 1.00000
12 -11.0557 1.00000
13 -10.9656 1.00000
14 -10.9036 1.00000
15 -10.8154 1.00000
16 -10.7108 1.00000
17 -10.5636 1.00000
18 -10.3391 1.00000
19 -10.1524 1.00000
20 -8.1165 1.00000
21 -7.6189 1.00000
22 -7.2983 1.00000
23 -7.2295 1.00000
24 -6.8371 1.00000
25 -6.7695 1.00000
26 -6.4499 1.00000
27 -2.9425 -0.00000
28 -2.8544 -0.00000
29 -0.8285 -0.00000
30 -0.5139 -0.00000
31 -0.2201 -0.00000
32 -0.1799 -0.00000
33 -0.0365 -0.00000
34 0.1114 -0.00000
35 0.1827 -0.00000
36 0.1931 -0.00000
37 0.2797 -0.00000
38 0.2892 -0.00000
39 0.3450 -0.00000
40 0.3875 -0.00000
41 0.4414 -0.00000
42 0.4551 -0.00000
43 0.4841 -0.00000
44 0.5268 -0.00000
45 0.5505 -0.00000
46 0.5791 -0.00000
47 0.5977 -0.00000
48 0.6216 -0.00000
49 0.6508 -0.00000
50 0.6769 -0.00000
51 0.6953 -0.00000
52 0.7255 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.690 27.478 0.000 0.003 0.001 0.000 0.006 0.001
27.478 38.352 0.000 0.005 0.001 0.000 0.008 0.002
0.000 0.000 4.367 0.002 -0.000 8.147 0.004 -0.001
0.003 0.005 0.002 4.370 -0.000 0.004 8.152 -0.001
0.001 0.001 -0.000 -0.000 4.366 -0.001 -0.001 8.146
0.000 0.000 8.147 0.004 -0.001 15.210 0.007 -0.001
0.006 0.008 0.004 8.152 -0.001 0.007 15.219 -0.001
0.001 0.002 -0.001 -0.001 8.146 -0.001 -0.001 15.207
pseudopotential strength for first ion, spin component: 2
19.620 27.382 -0.011 -0.019 -0.000 -0.020 -0.035 -0.000
27.382 38.218 -0.015 -0.026 -0.000 -0.028 -0.048 -0.000
-0.011 -0.015 4.341 -0.005 -0.001 8.098 -0.010 -0.002
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total augmentation occupancy for first ion, spin component: 1
10.209 -5.331 -1.455 -2.629 0.097 0.526 0.946 -0.044
-5.331 3.110 0.988 1.761 -0.076 -0.315 -0.557 0.032
-1.455 0.988 5.194 -1.074 -0.243 -1.672 0.439 0.109
-2.629 1.761 -1.074 3.317 -0.282 0.439 -0.910 0.104
0.097 -0.076 -0.243 -0.282 5.345 0.109 0.103 -1.724
0.526 -0.315 -1.672 0.439 0.109 0.567 -0.161 -0.043
0.946 -0.557 0.439 -0.910 0.103 -0.161 0.287 -0.038
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total augmentation occupancy for first ion, spin component: 2
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0.002 -0.002 0.001 0.002 -0.046 -0.001 -0.001 0.018
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1610.27101 1406.94323 244.32295 179.09785 -431.36593 -296.39867
Hartree 2113.17973 1952.34973 1105.26271 101.51510 -340.39554 -236.76920
E(xc) -214.36836 -214.25698 -215.08077 0.33115 -0.06254 0.06665
Local -4278.27427 -3915.78912 -1934.50777 -271.67591 765.91986 528.86588
n-local -86.44834 -90.49109 -95.36260 0.91605 -1.93781 -3.84319
augment 13.40323 14.27998 15.89906 -0.24437 0.48694 1.12126
Kinetic 838.43636 842.86174 875.23446 -9.90248 7.31641 6.78203
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.8564811 -3.1583507 -3.2878205 0.0373906 -0.0386115 -0.1752469
in kB -0.3813824 -0.4216865 -0.4389726 0.0049922 -0.0051552 -0.0233980
external PRESSURE = -0.4140139 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.244E+02 -.470E+02 -.134E+03 0.243E+02 0.477E+02 0.135E+03 0.147E+00 -.756E+00 -.431E+00 -.141E-02 0.584E-02 -.309E-02
0.480E+02 0.115E+03 0.109E+02 -.478E+02 -.118E+03 -.950E+01 -.121E+00 0.285E+01 -.137E+01 0.523E-02 0.851E-02 -.232E-02
-.294E+02 -.790E+02 -.280E+02 0.300E+02 0.805E+02 0.283E+02 -.579E+00 -.153E+01 -.240E+00 0.603E-03 -.424E-02 -.501E-02
0.158E+03 0.109E+03 -.770E+02 -.164E+03 -.111E+03 0.791E+02 0.611E+01 0.216E+01 -.206E+01 -.686E-02 -.557E-02 0.468E-02
-.168E+03 -.111E+03 0.663E+02 0.172E+03 0.116E+03 -.690E+02 -.402E+01 -.492E+01 0.267E+01 -.515E-02 0.469E-02 -.567E-02
0.146E+03 -.149E+03 -.162E+02 -.151E+03 0.153E+03 0.177E+02 0.500E+01 -.441E+01 -.155E+01 0.395E-02 0.123E-01 -.141E-02
0.344E+02 0.248E+02 0.390E+02 -.378E+02 -.269E+02 -.433E+02 0.339E+01 0.208E+01 0.422E+01 0.395E-03 0.114E-02 -.145E-03
0.573E+01 -.521E+02 0.263E+02 -.639E+01 0.567E+02 -.292E+02 0.651E+00 -.459E+01 0.287E+01 0.570E-03 -.342E-03 -.287E-03
-.302E+02 -.953E+01 -.467E+02 0.334E+02 0.989E+01 0.513E+02 -.318E+01 -.355E+00 -.461E+01 0.513E-03 -.747E-05 0.565E-04
0.160E+02 0.758E+02 -.276E+02 -.158E+02 -.813E+02 0.292E+02 -.128E+00 0.546E+01 -.163E+01 -.447E-03 -.115E-02 0.165E-02
0.389E+02 -.164E+02 -.655E+02 -.405E+02 0.194E+02 0.698E+02 0.159E+01 -.304E+01 -.437E+01 -.158E-02 -.172E-02 -.166E-03
0.657E+02 0.155E+02 0.372E+02 -.695E+02 -.149E+02 -.412E+02 0.378E+01 -.535E+00 0.408E+01 -.402E-03 -.239E-02 0.259E-03
-.800E+02 0.115E+02 0.192E+02 0.853E+02 -.136E+02 -.202E+02 -.522E+01 0.206E+01 0.101E+01 0.528E-03 0.150E-02 -.160E-03
-.548E+01 -.374E+02 0.677E+02 0.337E+01 0.395E+02 -.724E+02 0.211E+01 -.209E+01 0.477E+01 0.247E-02 0.117E-02 -.237E-03
-.330E+02 -.621E+02 -.364E+02 0.334E+02 0.662E+02 0.401E+02 -.439E+00 -.413E+01 -.372E+01 -.300E-02 -.350E-03 -.332E-03
0.777E+02 0.617E+01 0.579E+01 -.827E+02 -.866E+01 -.619E+01 0.502E+01 0.248E+01 0.401E+00 -.263E-02 0.123E-02 0.202E-03
0.127E+02 -.460E+02 -.629E+02 -.120E+02 0.479E+02 0.681E+02 -.665E+00 -.191E+01 -.522E+01 0.822E-03 0.241E-02 0.462E-03
0.172E+02 -.691E+02 0.397E+02 -.171E+02 0.735E+02 -.432E+02 -.801E-01 -.443E+01 0.352E+01 0.828E-03 0.125E-02 0.912E-03
-.759E+02 0.196E+03 -.228E+02 0.101E+03 -.218E+03 0.132E+02 -.253E+02 0.218E+02 0.963E+01 -.145E-01 -.469E-02 0.358E-01
-.168E+03 0.143E+03 0.670E+01 0.176E+03 -.178E+03 -.763E+01 -.860E+01 0.345E+02 0.104E+01 -.964E-03 0.946E-02 -.109E+00
0.255E+02 -.653E+02 0.159E+03 -.141E+02 0.592E+02 -.189E+03 -.114E+02 0.602E+01 0.300E+02 -.235E-01 -.879E-02 -.235E-01
-----------------------------------------------------------------------------------------------
0.320E+02 -.467E+02 -.389E+02 0.568E-13 0.114E-12 -.568E-13 -.319E+02 0.467E+02 0.390E+02 -.445E-01 0.203E-01 -.107E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.42630 9.64846 10.82973 0.005349 -0.010870 -0.002468
23.60289 9.88904 9.29737 0.032638 0.064215 0.015421
24.16132 11.01556 9.66609 -0.035668 -0.076081 -0.023089
4.57326 7.74953 11.45877 -0.002672 0.029633 -0.003751
8.70874 10.50547 9.65964 -0.029085 -0.012526 -0.015780
4.47777 11.50043 10.19890 0.017409 0.016589 -0.017189
22.96635 9.51286 8.50016 -0.002151 -0.000940 -0.000948
24.03384 11.94569 9.09066 -0.003632 0.007888 -0.007929
24.78341 11.09252 10.56431 0.006654 0.003429 0.011299
4.59845 6.69737 11.77294 0.004367 -0.019986 -0.000309
4.26500 8.36458 12.32187 -0.007989 -0.005845 0.001755
3.82883 7.86249 10.65322 -0.007120 0.001623 0.006263
9.71396 10.10897 9.46570 0.025056 -0.005606 -0.010366
8.29265 10.91573 8.72495 0.006732 -0.010977 0.015415
8.78554 11.31795 10.40106 0.018986 0.013113 0.008526
3.49608 11.00778 10.12318 -0.030857 -0.011532 -0.004538
4.61507 11.86687 11.22935 -0.008882 0.003802 0.019149
4.49524 12.36102 9.51436 -0.001830 -0.006222 -0.006846
5.87654 8.09855 10.99364 0.001129 0.018026 0.000422
7.90577 9.42415 10.14173 0.006022 0.015408 0.007059
5.51842 10.60106 9.81334 0.005544 -0.013143 0.007905
-----------------------------------------------------------------------------------
total drift: -0.008772 0.007920 0.006020
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.3330209302 eV
energy without entropy= -112.3388188356 energy(sigma->0) = -112.33495357
d Force = 0.1409414E-03[-0.706E-04, 0.353E-03] d Energy = 0.1201927E-03 0.207E-04
d Force =-0.2384328E+00[-0.234E+00,-0.243E+00] d Ewald =-0.2384328E+00-0.612E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 206( 1) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.5877050E-04 (-0.1666462E-02)
number of electron 54.0000031 magnetization 1.9999994
augmentation part 2.4458563 magnetization 0.0648916
free energy = -0.112333073494E+03 energy without entropy= -0.112338871399E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 206( 2) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.4913139E-04 (-0.3209268E-04)
number of electron 54.0000031 magnetization 1.9999994
augmentation part 2.4459548 magnetization 0.0648853
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9317
0.9317
free energy = -0.112333122625E+03 energy without entropy= -0.112338920531E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 206( 3) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.6937154E-05 (-0.9612431E-06)
number of electron 54.0000031 magnetization 1.9999994
augmentation part 2.4459548 magnetization 0.0648853
free energy = -0.112333129563E+03 energy without entropy= -0.112338927468E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.0323 2 -59.0296 3 -58.9117 4 -59.7071 5 -59.5855
6 -59.7720 7 -42.8197 8 -42.3588 9 -42.3345 10 -41.9600
11 -42.0206 12 -41.9444 13 -41.8715 14 -41.7940 15 -41.9099
16 -42.0311 17 -42.0762 18 -42.0207 19 -80.5222 20 -80.4772
21 -80.6126
E-fermi : -4.3750 XC(G=0): -0.2753 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.6487 1.00000
2 -25.0679 1.00000
3 -24.9813 1.00000
4 -18.9763 1.00000
5 -17.3190 1.00000
6 -16.8440 1.00000
7 -16.5646 1.00000
8 -14.1447 1.00000
9 -13.2349 1.00000
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12 -11.2826 1.00000
13 -11.1522 1.00000
14 -10.9363 1.00000
15 -10.8556 1.00000
16 -10.7286 1.00000
17 -10.5883 1.00000
18 -10.4687 1.00000
19 -10.3633 1.00000
20 -8.4068 1.00000
21 -7.7048 1.00000
22 -7.4408 1.00000
23 -7.3254 1.00000
24 -7.0418 1.00000
25 -6.8698 1.00000
26 -6.5149 1.00000
27 -5.4597 1.00000
28 -4.5434 1.00000
29 -1.1101 -0.00000
30 -0.5925 -0.00000
31 -0.3355 -0.00000
32 -0.3155 -0.00000
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34 0.0197 -0.00000
35 0.0829 -0.00000
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40 0.3282 -0.00000
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44 0.4929 -0.00000
45 0.5055 -0.00000
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48 0.5761 -0.00000
49 0.6055 -0.00000
50 0.6331 -0.00000
51 0.6723 -0.00000
52 0.6878 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5342 1.00000
2 -24.9513 1.00000
3 -24.8749 1.00000
4 -18.5789 1.00000
5 -17.2826 1.00000
6 -16.8139 1.00000
7 -16.5372 1.00000
8 -13.6674 1.00000
9 -13.1131 1.00000
10 -11.9468 1.00000
11 -11.6651 1.00000
12 -11.0556 1.00000
13 -10.9667 1.00000
14 -10.9034 1.00000
15 -10.8147 1.00000
16 -10.7099 1.00000
17 -10.5634 1.00000
18 -10.3379 1.00000
19 -10.1503 1.00000
20 -8.1166 1.00000
21 -7.6188 1.00000
22 -7.2986 1.00000
23 -7.2294 1.00000
24 -6.8397 1.00000
25 -6.7694 1.00000
26 -6.4495 1.00000
27 -2.9425 -0.00000
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30 -0.5172 -0.00000
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48 0.6234 -0.00000
49 0.6509 -0.00000
50 0.6775 -0.00000
51 0.6943 -0.00000
52 0.7298 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.690 27.478 0.000 0.003 0.001 0.000 0.006 0.001
27.478 38.352 0.000 0.005 0.001 0.000 0.008 0.002
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0.001 0.001 -0.000 -0.000 4.366 -0.001 -0.001 8.146
0.000 0.000 8.147 0.004 -0.001 15.210 0.007 -0.001
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0.001 0.002 -0.001 -0.001 8.146 -0.001 -0.001 15.207
pseudopotential strength for first ion, spin component: 2
19.620 27.381 -0.011 -0.018 -0.000 -0.020 -0.035 -0.000
27.381 38.218 -0.015 -0.026 -0.000 -0.028 -0.048 -0.000
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total augmentation occupancy for first ion, spin component: 1
10.213 -5.334 -1.454 -2.632 0.099 0.526 0.947 -0.045
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-1.454 0.987 5.197 -1.074 -0.243 -1.673 0.439 0.109
-2.632 1.762 -1.074 3.317 -0.280 0.439 -0.910 0.103
0.099 -0.077 -0.243 -0.280 5.349 0.109 0.103 -1.726
0.526 -0.314 -1.673 0.439 0.109 0.567 -0.161 -0.043
0.947 -0.557 0.439 -0.910 0.103 -0.161 0.287 -0.038
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total augmentation occupancy for first ion, spin component: 2
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0.002 -0.002 0.001 0.002 -0.046 -0.001 -0.001 0.018
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1610.56291 1406.98601 244.19032 179.09757 -431.47361 -296.23357
Hartree 2113.40072 1952.34129 1105.21744 101.52414 -340.46132 -236.62680
E(xc) -214.36983 -214.25886 -215.08233 0.33124 -0.06256 0.06642
Local -4278.78124 -3915.81413 -1934.35216 -271.68049 766.08644 528.55255
n-local -86.44628 -90.48735 -95.36014 0.91294 -1.94133 -3.84123
augment 13.40162 14.27919 15.89846 -0.24385 0.48729 1.12150
Kinetic 838.43157 842.86978 875.24042 -9.89685 7.32640 6.78463
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.8563825 -3.1399259 -3.3038410 0.0446969 -0.0386911 -0.1765047
in kB -0.3813693 -0.4192265 -0.4411116 0.0059677 -0.0051658 -0.0235660
external PRESSURE = -0.4139025 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.244E+02 -.470E+02 -.134E+03 0.242E+02 0.477E+02 0.135E+03 0.156E+00 -.749E+00 -.424E+00 -.220E-03 0.204E-02 -.212E-02
0.480E+02 0.115E+03 0.109E+02 -.479E+02 -.118E+03 -.952E+01 -.127E+00 0.284E+01 -.138E+01 -.126E-02 -.250E-02 -.301E-02
-.295E+02 -.791E+02 -.281E+02 0.300E+02 0.806E+02 0.283E+02 -.571E+00 -.151E+01 -.230E+00 0.270E-02 0.399E-02 -.389E-05
0.158E+03 0.109E+03 -.771E+02 -.164E+03 -.111E+03 0.791E+02 0.611E+01 0.216E+01 -.206E+01 -.179E-02 -.280E-02 0.105E-02
-.168E+03 -.111E+03 0.663E+02 0.172E+03 0.116E+03 -.690E+02 -.401E+01 -.492E+01 0.267E+01 -.174E-03 0.178E-02 -.144E-02
0.146E+03 -.149E+03 -.161E+02 -.151E+03 0.153E+03 0.177E+02 0.500E+01 -.441E+01 -.155E+01 0.737E-04 0.282E-02 -.263E-03
0.344E+02 0.248E+02 0.390E+02 -.378E+02 -.269E+02 -.432E+02 0.339E+01 0.208E+01 0.421E+01 0.234E-03 0.274E-03 0.887E-04
0.572E+01 -.521E+02 0.263E+02 -.638E+01 0.567E+02 -.292E+02 0.649E+00 -.459E+01 0.287E+01 0.369E-03 0.754E-04 0.492E-04
-.302E+02 -.954E+01 -.467E+02 0.334E+02 0.990E+01 0.513E+02 -.318E+01 -.356E+00 -.461E+01 0.253E-03 0.303E-03 -.282E-04
0.160E+02 0.758E+02 -.276E+02 -.159E+02 -.813E+02 0.292E+02 -.126E+00 0.546E+01 -.163E+01 -.167E-03 -.213E-03 0.464E-03
0.389E+02 -.164E+02 -.655E+02 -.405E+02 0.194E+02 0.698E+02 0.159E+01 -.304E+01 -.437E+01 -.587E-03 -.567E-03 -.422E-04
0.657E+02 0.155E+02 0.371E+02 -.695E+02 -.149E+02 -.412E+02 0.378E+01 -.537E+00 0.408E+01 -.161E-03 -.828E-03 -.146E-03
-.800E+02 0.116E+02 0.193E+02 0.852E+02 -.136E+02 -.203E+02 -.522E+01 0.206E+01 0.102E+01 0.443E-04 0.620E-03 -.482E-04
-.545E+01 -.374E+02 0.677E+02 0.334E+01 0.395E+02 -.724E+02 0.212E+01 -.209E+01 0.476E+01 0.823E-03 0.543E-03 -.453E-03
-.330E+02 -.621E+02 -.363E+02 0.335E+02 0.663E+02 0.401E+02 -.445E+00 -.413E+01 -.372E+01 -.998E-03 -.181E-03 -.212E-03
0.777E+02 0.618E+01 0.580E+01 -.827E+02 -.868E+01 -.621E+01 0.502E+01 0.248E+01 0.402E+00 -.345E-03 0.686E-03 0.722E-04
0.127E+02 -.460E+02 -.629E+02 -.120E+02 0.479E+02 0.681E+02 -.663E+00 -.191E+01 -.522E+01 0.852E-04 0.596E-03 -.361E-03
0.172E+02 -.691E+02 0.397E+02 -.171E+02 0.735E+02 -.432E+02 -.789E-01 -.443E+01 0.352E+01 0.144E-03 0.231E-03 0.328E-03
-.759E+02 0.196E+03 -.227E+02 0.101E+03 -.218E+03 0.130E+02 -.253E+02 0.218E+02 0.967E+01 -.431E-02 -.286E-02 0.797E-02
-.168E+03 0.143E+03 0.636E+01 0.176E+03 -.178E+03 -.730E+01 -.862E+01 0.345E+02 0.983E+00 -.170E-02 0.955E-03 -.300E-01
0.254E+02 -.654E+02 0.159E+03 -.140E+02 0.593E+02 -.189E+03 -.114E+02 0.600E+01 0.300E+02 -.731E-02 0.697E-03 -.837E-02
-----------------------------------------------------------------------------------------------
0.320E+02 -.467E+02 -.390E+02 0.853E-13 -.213E-13 -.284E-13 -.320E+02 0.467E+02 0.390E+02 -.143E-01 0.566E-02 -.364E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.42612 9.64862 10.83010 0.008760 -0.010886 0.001576
23.60300 9.88912 9.29775 0.009407 0.032043 -0.007918
24.16105 11.01531 9.66597 -0.019242 -0.045588 -0.011370
4.57339 7.74985 11.45860 -0.006043 0.029757 -0.002313
8.70880 10.50536 9.65990 -0.030287 -0.013504 -0.019414
4.47772 11.50024 10.19880 0.020097 0.019407 -0.019544
22.96644 9.51277 8.49997 0.006791 0.003878 0.011377
24.03379 11.94579 9.09070 -0.004392 0.003131 -0.007235
24.78340 11.09249 10.56416 0.004352 0.003310 0.008539
4.59818 6.69758 11.77244 0.005369 -0.020083 -0.000810
4.26519 8.36462 12.32209 -0.005242 -0.006958 -0.001884
3.82856 7.86315 10.65340 -0.005292 0.002279 0.006091
9.71380 10.10861 9.46498 0.023318 -0.005890 -0.009519
8.29195 10.91519 8.72529 0.007174 -0.011569 0.017811
8.78666 11.31838 10.40065 0.017476 0.010844 0.008858
3.49625 11.00743 10.12294 -0.035298 -0.014650 -0.005480
4.61474 11.86668 11.22922 -0.008828 0.005490 0.021207
4.49502 12.36077 9.51417 -0.001508 -0.006287 -0.006581
5.87666 8.09864 10.99317 -0.004876 0.013160 0.002863
7.90597 9.42430 10.14312 0.014377 0.022201 0.009906
5.51876 10.60119 9.81355 0.003885 -0.010084 0.003838
-----------------------------------------------------------------------------------
total drift: -0.005391 0.006240 0.015063
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.3331295626 eV
energy without entropy= -112.3389274680 energy(sigma->0) = -112.33506220
d Force = 0.8161535E-04[ 0.666E-04, 0.967E-04] d Energy = 0.1086324E-03-0.270E-04
d Force =-0.2020503E+00[-0.202E+00,-0.202E+00] d Ewald =-0.2020503E+00-0.242E-08
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000109 1 .order -0.000082 -0.000097 -0.000067
(g-gl).g = 0.117E-02 g.g = 0.104E-02 gl.gl = 0.700E-03
g(Force) = 0.104E-02 g(Stress)= 0.000E+00 ortho =-0.112E-03
gamma = 1.67367
trial = 0.11386
opt step = 0.36566 (harmonic = 0.36566) maximal distance =0.00447034
next E = -112.333176 (d E = -0.00016)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 207( 1) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) : 0.8985020E-04 (-0.8372859E-02)
number of electron 54.0000028 magnetization 1.9999994
augmentation part 2.4458111 magnetization 0.0648300
free energy = -0.112333032775E+03 energy without entropy= -0.112338830681E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 207( 2) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.1382857E-03 (-0.1830659E-03)
number of electron 54.0000028 magnetization 1.9999994
augmentation part 2.4460540 magnetization 0.0648309
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8597
0.8597
free energy = -0.112333171061E+03 energy without entropy= -0.112338968966E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 207( 3) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) : 0.1216053E-05 (-0.4056739E-05)
number of electron 54.0000028 magnetization 1.9999994
augmentation part 2.4460540 magnetization 0.0648309
free energy = -0.112333169845E+03 energy without entropy= -0.112338967750E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.0311 2 -59.0282 3 -58.9106 4 -59.7068 5 -59.5855
6 -59.7726 7 -42.8085 8 -42.3562 9 -42.3309 10 -41.9579
11 -42.0181 12 -41.9431 13 -41.8706 14 -41.7916 15 -41.9097
16 -42.0344 17 -42.0773 18 -42.0205 19 -80.5226 20 -80.4776
21 -80.6145
E-fermi : -4.3745 XC(G=0): -0.2779 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.6502 1.00000
2 -25.0694 1.00000
3 -24.9803 1.00000
4 -18.9826 1.00000
5 -17.3195 1.00000
6 -16.8455 1.00000
7 -16.5643 1.00000
8 -14.1373 1.00000
9 -13.2354 1.00000
10 -12.0192 1.00000
11 -11.7348 1.00000
12 -11.2844 1.00000
13 -11.1528 1.00000
14 -10.9364 1.00000
15 -10.8550 1.00000
16 -10.7274 1.00000
17 -10.5868 1.00000
18 -10.4655 1.00000
19 -10.3617 1.00000
20 -8.4079 1.00000
21 -7.7057 1.00000
22 -7.4425 1.00000
23 -7.3269 1.00000
24 -7.0468 1.00000
25 -6.8703 1.00000
26 -6.5157 1.00000
27 -5.4584 1.00000
28 -4.5429 1.00000
29 -1.1025 -0.00000
30 -0.5918 -0.00000
31 -0.3360 -0.00000
32 -0.3129 -0.00000
33 -0.0797 -0.00000
34 0.0196 -0.00000
35 0.0832 -0.00000
36 0.1690 -0.00000
37 0.1955 -0.00000
38 0.2318 -0.00000
39 0.2881 -0.00000
40 0.3290 -0.00000
41 0.3395 -0.00000
42 0.4000 -0.00000
43 0.4110 -0.00000
44 0.4854 -0.00000
45 0.5019 -0.00000
46 0.5140 -0.00000
47 0.5649 -0.00000
48 0.5743 -0.00000
49 0.6090 -0.00000
50 0.6300 -0.00000
51 0.6733 -0.00000
52 0.6835 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5357 1.00000
2 -24.9529 1.00000
3 -24.8740 1.00000
4 -18.5853 1.00000
5 -17.2830 1.00000
6 -16.8155 1.00000
7 -16.5368 1.00000
8 -13.6604 1.00000
9 -13.1137 1.00000
10 -11.9485 1.00000
11 -11.6644 1.00000
12 -11.0561 1.00000
13 -10.9685 1.00000
14 -10.9036 1.00000
15 -10.8139 1.00000
16 -10.7087 1.00000
17 -10.5621 1.00000
18 -10.3362 1.00000
19 -10.1451 1.00000
20 -8.1179 1.00000
21 -7.6197 1.00000
22 -7.3002 1.00000
23 -7.2312 1.00000
24 -6.8447 1.00000
25 -6.7700 1.00000
26 -6.4503 1.00000
27 -2.9437 -0.00000
28 -2.8516 -0.00000
29 -0.8179 -0.00000
30 -0.5191 -0.00000
31 -0.2256 -0.00000
32 -0.2003 -0.00000
33 -0.0395 -0.00000
34 0.1066 -0.00000
35 0.1870 -0.00000
36 0.1947 -0.00000
37 0.2779 -0.00000
38 0.2877 -0.00000
39 0.3393 -0.00000
40 0.3804 -0.00000
41 0.4317 -0.00000
42 0.4529 -0.00000
43 0.4840 -0.00000
44 0.5236 -0.00000
45 0.5506 -0.00000
46 0.5779 -0.00000
47 0.5950 -0.00000
48 0.6241 -0.00000
49 0.6456 -0.00000
50 0.6798 -0.00000
51 0.6943 -0.00000
52 0.7266 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.690 27.478 0.000 0.003 0.001 0.000 0.006 0.001
27.478 38.352 0.000 0.005 0.001 0.001 0.008 0.002
0.000 0.000 4.367 0.002 -0.000 8.148 0.004 -0.001
0.003 0.005 0.002 4.370 -0.000 0.004 8.152 -0.001
0.001 0.001 -0.000 -0.000 4.366 -0.001 -0.001 8.146
0.000 0.001 8.148 0.004 -0.001 15.210 0.007 -0.001
0.006 0.008 0.004 8.152 -0.001 0.007 15.219 -0.001
0.001 0.002 -0.001 -0.001 8.146 -0.001 -0.001 15.207
pseudopotential strength for first ion, spin component: 2
19.620 27.381 -0.011 -0.019 -0.000 -0.020 -0.035 -0.000
27.381 38.218 -0.015 -0.026 -0.000 -0.028 -0.048 -0.000
-0.011 -0.015 4.341 -0.005 -0.001 8.098 -0.010 -0.002
-0.019 -0.026 -0.005 4.333 -0.001 -0.010 8.084 -0.001
-0.000 -0.000 -0.001 -0.001 4.342 -0.002 -0.001 8.101
-0.020 -0.028 8.098 -0.010 -0.002 15.119 -0.018 -0.003
-0.035 -0.048 -0.010 8.084 -0.001 -0.018 15.092 -0.002
-0.000 -0.000 -0.002 -0.001 8.101 -0.003 -0.002 15.125
total augmentation occupancy for first ion, spin component: 1
10.224 -5.340 -1.455 -2.635 0.101 0.526 0.948 -0.045
-5.340 3.115 0.987 1.764 -0.079 -0.315 -0.558 0.032
-1.455 0.987 5.205 -1.075 -0.244 -1.676 0.439 0.110
-2.635 1.764 -1.075 3.318 -0.276 0.439 -0.910 0.102
0.101 -0.079 -0.244 -0.276 5.353 0.110 0.101 -1.727
0.526 -0.315 -1.676 0.439 0.110 0.568 -0.161 -0.043
0.948 -0.558 0.439 -0.910 0.101 -0.161 0.287 -0.037
-0.045 0.032 0.110 0.102 -1.727 -0.043 -0.037 0.583
total augmentation occupancy for first ion, spin component: 2
0.600 -0.402 -0.011 -0.035 -0.008 -0.012 -0.019 0.002
-0.402 0.369 0.142 0.287 0.013 -0.007 -0.015 -0.002
-0.011 0.142 0.234 0.234 0.006 -0.054 -0.007 0.001
-0.035 0.287 0.234 0.565 0.008 -0.008 -0.061 0.002
-0.008 0.013 0.006 0.008 0.113 0.001 0.001 -0.047
-0.012 -0.007 -0.054 -0.008 0.001 0.018 -0.004 -0.001
-0.019 -0.015 -0.007 -0.061 0.001 -0.004 0.010 -0.001
0.002 -0.002 0.001 0.002 -0.047 -0.001 -0.001 0.018
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1611.20572 1407.07830 243.89918 179.09689 -431.71008 -295.86636
Hartree 2113.94222 1952.33796 1105.12746 101.53766 -340.61764 -236.30698
E(xc) -214.37229 -214.26214 -215.08505 0.33124 -0.06295 0.06615
Local -4279.95714 -3915.87358 -1934.00785 -271.67760 766.47085 527.85095
n-local -86.43448 -90.47328 -95.35074 0.90706 -1.94897 -3.83447
augment 13.39960 14.27940 15.89830 -0.24247 0.48863 1.12214
Kinetic 838.42219 842.90530 875.26514 -9.87778 7.35532 6.79346
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.8500214 -3.0638880 -3.3094036 0.0750083 -0.0248421 -0.1751159
in kB -0.3805200 -0.4090743 -0.4418543 0.0100147 -0.0033168 -0.0233806
external PRESSURE = -0.4104829 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.243E+02 -.471E+02 -.134E+03 0.241E+02 0.478E+02 0.135E+03 0.166E+00 -.733E+00 -.409E+00 -.113E-02 0.305E-02 -.340E-02
0.482E+02 0.116E+03 0.109E+02 -.481E+02 -.119E+03 -.957E+01 -.141E+00 0.283E+01 -.140E+01 -.386E-02 -.641E-02 -.737E-02
-.295E+02 -.794E+02 -.280E+02 0.301E+02 0.809E+02 0.283E+02 -.551E+00 -.149E+01 -.210E+00 0.587E-02 0.874E-02 -.236E-04
0.158E+03 0.109E+03 -.771E+02 -.164E+03 -.111E+03 0.792E+02 0.610E+01 0.216E+01 -.206E+01 -.339E-02 -.685E-02 0.297E-02
-.168E+03 -.111E+03 0.664E+02 0.172E+03 0.116E+03 -.691E+02 -.401E+01 -.492E+01 0.267E+01 -.128E-02 0.302E-02 -.228E-02
0.146E+03 -.149E+03 -.160E+02 -.151E+03 0.153E+03 0.176E+02 0.501E+01 -.441E+01 -.155E+01 0.963E-03 0.648E-02 0.179E-03
0.344E+02 0.248E+02 0.390E+02 -.377E+02 -.268E+02 -.432E+02 0.337E+01 0.207E+01 0.420E+01 0.485E-03 0.599E-03 0.308E-03
0.570E+01 -.521E+02 0.263E+02 -.635E+01 0.566E+02 -.292E+02 0.645E+00 -.459E+01 0.286E+01 0.724E-03 0.968E-05 0.145E-03
-.303E+02 -.957E+01 -.466E+02 0.334E+02 0.993E+01 0.512E+02 -.318E+01 -.358E+00 -.460E+01 0.516E-03 0.602E-03 -.930E-05
0.160E+02 0.758E+02 -.275E+02 -.159E+02 -.813E+02 0.292E+02 -.121E+00 0.546E+01 -.162E+01 -.281E-03 -.101E-03 0.844E-03
0.388E+02 -.163E+02 -.655E+02 -.404E+02 0.193E+02 0.698E+02 0.159E+01 -.303E+01 -.437E+01 -.964E-03 -.145E-02 -.151E-03
0.658E+02 0.154E+02 0.371E+02 -.696E+02 -.149E+02 -.412E+02 0.378E+01 -.540E+00 0.407E+01 -.740E-04 -.198E-02 0.621E-04
-.799E+02 0.116E+02 0.194E+02 0.852E+02 -.137E+02 -.204E+02 -.521E+01 0.206E+01 0.103E+01 -.322E-03 0.119E-02 0.154E-03
-.538E+01 -.373E+02 0.677E+02 0.326E+01 0.394E+02 -.724E+02 0.213E+01 -.208E+01 0.476E+01 0.150E-02 0.942E-03 -.561E-03
-.331E+02 -.621E+02 -.362E+02 0.336E+02 0.663E+02 0.399E+02 -.456E+00 -.414E+01 -.371E+01 -.210E-02 -.799E-03 -.670E-03
0.777E+02 0.621E+01 0.584E+01 -.827E+02 -.872E+01 -.625E+01 0.502E+01 0.249E+01 0.404E+00 -.870E-03 0.120E-02 0.287E-03
0.127E+02 -.460E+02 -.629E+02 -.121E+02 0.479E+02 0.681E+02 -.660E+00 -.191E+01 -.522E+01 0.289E-03 0.128E-02 -.428E-03
0.172E+02 -.690E+02 0.397E+02 -.171E+02 0.735E+02 -.433E+02 -.767E-01 -.443E+01 0.352E+01 0.411E-03 0.770E-03 0.675E-03
-.757E+02 0.196E+03 -.224E+02 0.101E+03 -.218E+03 0.127E+02 -.253E+02 0.218E+02 0.972E+01 -.111E-01 -.102E-01 0.227E-01
-.168E+03 0.143E+03 0.576E+01 0.177E+03 -.177E+03 -.657E+01 -.865E+01 0.344E+02 0.889E+00 -.344E-02 -.680E-03 -.769E-01
0.253E+02 -.655E+02 0.159E+03 -.139E+02 0.596E+02 -.189E+03 -.114E+02 0.597E+01 0.300E+02 -.180E-01 -.869E-03 -.195E-01
-----------------------------------------------------------------------------------------------
0.321E+02 -.467E+02 -.389E+02 0.711E-13 -.711E-14 0.284E-13 -.320E+02 0.467E+02 0.390E+02 -.360E-01 -.148E-02 -.830E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.42571 9.64896 10.83091 0.016550 -0.009437 0.007520
23.60323 9.88929 9.29860 -0.044425 -0.040597 -0.061629
24.16043 11.01476 9.66569 0.022379 0.028075 0.017758
4.57365 7.75058 11.45822 -0.013083 0.030010 0.001767
8.70895 10.50510 9.66048 -0.031570 -0.015937 -0.029557
4.47762 11.49980 10.19860 0.025256 0.024205 -0.023572
22.96664 9.51257 8.49956 0.026257 0.013625 0.039501
24.03368 11.94600 9.09079 -0.005544 -0.007871 -0.004226
24.78337 11.09242 10.56385 -0.000833 0.003025 0.003326
4.59757 6.69803 11.77133 0.008274 -0.020045 -0.000790
4.26563 8.36470 12.32257 0.001192 -0.008906 -0.007814
3.82795 7.86460 10.65378 -0.000941 0.003516 0.005914
9.71345 10.10782 9.46339 0.019454 -0.007075 -0.006279
8.29039 10.91401 8.72603 0.008494 -0.012455 0.022546
8.78912 11.31934 10.39975 0.014009 0.005971 0.011421
3.49663 11.00665 10.12241 -0.041156 -0.019984 -0.006013
4.61401 11.86624 11.22894 -0.008509 0.008185 0.025149
4.49453 12.36022 9.51374 -0.000364 -0.007059 -0.004611
5.87694 8.09884 10.99211 -0.018777 0.004987 0.010206
7.90641 9.42464 10.14620 0.026284 0.032657 0.002336
5.51952 10.60148 9.81403 -0.002945 -0.004892 -0.002954
-----------------------------------------------------------------------------------
total drift: -0.006019 0.009302 0.009515
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.3331698450 eV
energy without entropy= -112.3389677503 energy(sigma->0) = -112.33510248
d Force = 0.3841285E-04[-0.704E-04, 0.147E-03] d Energy = 0.4028231E-04-0.187E-05
d Force =-0.4439497E+00[-0.442E+00,-0.446E+00] d Ewald =-0.4439497E+00-0.317E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 208( 1) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) : 0.1966914E-04 (-0.9163524E-03)
number of electron 54.0000029 magnetization 1.9999994
augmentation part 2.4460659 magnetization 0.0648239
free energy = -0.112333151392E+03 energy without entropy= -0.112338949297E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 208( 2) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3400475E-04 (-0.2451808E-04)
number of electron 54.0000029 magnetization 1.9999994
augmentation part 2.4459817 magnetization 0.0648172
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6711
0.6711
free energy = -0.112333185397E+03 energy without entropy= -0.112338983302E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 208( 3) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1240138E-04 (-0.4247158E-06)
number of electron 54.0000029 magnetization 1.9999994
augmentation part 2.4459917 magnetization 0.0648210
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7738
0.7738 0.7738
free energy = -0.112333197798E+03 energy without entropy= -0.112338995703E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 208( 4) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.8119413E-05 (-0.2016164E-06)
number of electron 54.0000029 magnetization 1.9999994
augmentation part 2.4459917 magnetization 0.0648210
free energy = -0.112333205917E+03 energy without entropy= -0.112339003823E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.0305 2 -59.0287 3 -58.9106 4 -59.7069 5 -59.5862
6 -59.7726 7 -42.8134 8 -42.3576 9 -42.3330 10 -41.9600
11 -42.0183 12 -41.9429 13 -41.8710 14 -41.7937 15 -41.9100
16 -42.0329 17 -42.0781 18 -42.0215 19 -80.5216 20 -80.4770
21 -80.6134
E-fermi : -4.3741 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 -25.6492 1.00000
2 -25.0685 1.00000
3 -24.9802 1.00000
4 -18.9800 1.00000
5 -17.3191 1.00000
6 -16.8450 1.00000
7 -16.5643 1.00000
8 -14.1406 1.00000
9 -13.2352 1.00000
10 -12.0184 1.00000
11 -11.7349 1.00000
12 -11.2840 1.00000
13 -11.1526 1.00000
14 -10.9364 1.00000
15 -10.8552 1.00000
16 -10.7277 1.00000
17 -10.5876 1.00000
18 -10.4668 1.00000
19 -10.3620 1.00000
20 -8.4074 1.00000
21 -7.7053 1.00000
22 -7.4419 1.00000
23 -7.3259 1.00000
24 -7.0451 1.00000
25 -6.8701 1.00000
26 -6.5150 1.00000
27 -5.4591 1.00000
28 -4.5425 1.00000
29 -1.1054 -0.00000
30 -0.5949 -0.00000
31 -0.3356 -0.00000
32 -0.3169 -0.00000
33 -0.0822 -0.00000
34 0.0178 -0.00000
35 0.0784 -0.00000
36 0.1696 -0.00000
37 0.1937 -0.00000
38 0.2243 -0.00000
39 0.2867 -0.00000
40 0.3260 -0.00000
41 0.3395 -0.00000
42 0.3996 -0.00000
43 0.4073 -0.00000
44 0.4817 -0.00000
45 0.5003 -0.00000
46 0.5096 -0.00000
47 0.5643 -0.00000
48 0.5671 -0.00000
49 0.6083 -0.00000
50 0.6273 -0.00000
51 0.6751 -0.00000
52 0.6814 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5348 1.00000
2 -24.9520 1.00000
3 -24.8740 1.00000
4 -18.5827 1.00000
5 -17.2827 1.00000
6 -16.8150 1.00000
7 -16.5369 1.00000
8 -13.6636 1.00000
9 -13.1134 1.00000
10 -11.9477 1.00000
11 -11.6645 1.00000
12 -11.0559 1.00000
13 -10.9680 1.00000
14 -10.9036 1.00000
15 -10.8141 1.00000
16 -10.7090 1.00000
17 -10.5628 1.00000
18 -10.3366 1.00000
19 -10.1471 1.00000
20 -8.1173 1.00000
21 -7.6193 1.00000
22 -7.2996 1.00000
23 -7.2300 1.00000
24 -6.8430 1.00000
25 -6.7698 1.00000
26 -6.4496 1.00000
27 -2.9435 -0.00000
28 -2.8510 -0.00000
29 -0.8208 -0.00000
30 -0.5179 -0.00000
31 -0.2275 -0.00000
32 -0.1985 -0.00000
33 -0.0404 -0.00000
34 0.1086 -0.00000
35 0.1859 -0.00000
36 0.1878 -0.00000
37 0.2789 -0.00000
38 0.2896 -0.00000
39 0.3398 -0.00000
40 0.3778 -0.00000
41 0.4318 -0.00000
42 0.4511 -0.00000
43 0.4828 -0.00000
44 0.5263 -0.00000
45 0.5532 -0.00000
46 0.5819 -0.00000
47 0.5953 -0.00000
48 0.6231 -0.00000
49 0.6458 -0.00000
50 0.6817 -0.00000
51 0.6980 -0.00000
52 0.7248 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.689 27.478 0.000 0.003 0.001 0.000 0.006 0.001
27.478 38.352 0.000 0.005 0.001 0.001 0.008 0.002
0.000 0.000 4.367 0.002 -0.000 8.147 0.004 -0.001
0.003 0.005 0.002 4.370 -0.000 0.004 8.152 -0.001
0.001 0.001 -0.000 -0.000 4.366 -0.001 -0.001 8.146
0.000 0.001 8.147 0.004 -0.001 15.210 0.007 -0.001
0.006 0.008 0.004 8.152 -0.001 0.007 15.219 -0.001
0.001 0.002 -0.001 -0.001 8.146 -0.001 -0.001 15.207
pseudopotential strength for first ion, spin component: 2
19.620 27.381 -0.011 -0.019 -0.000 -0.020 -0.035 -0.000
27.381 38.218 -0.015 -0.026 -0.000 -0.028 -0.048 -0.000
-0.011 -0.015 4.341 -0.005 -0.001 8.098 -0.010 -0.002
-0.019 -0.026 -0.005 4.333 -0.001 -0.010 8.084 -0.001
-0.000 -0.000 -0.001 -0.001 4.342 -0.002 -0.001 8.101
-0.020 -0.028 8.098 -0.010 -0.002 15.119 -0.018 -0.003
-0.035 -0.048 -0.010 8.084 -0.001 -0.018 15.092 -0.002
-0.000 -0.000 -0.002 -0.001 8.101 -0.003 -0.002 15.124
total augmentation occupancy for first ion, spin component: 1
10.221 -5.338 -1.454 -2.635 0.101 0.526 0.948 -0.045
-5.338 3.113 0.987 1.764 -0.079 -0.314 -0.558 0.032
-1.454 0.987 5.203 -1.075 -0.244 -1.675 0.440 0.110
-2.635 1.764 -1.075 3.318 -0.277 0.439 -0.911 0.102
0.101 -0.079 -0.244 -0.277 5.353 0.109 0.102 -1.727
0.526 -0.314 -1.675 0.439 0.109 0.568 -0.161 -0.043
0.948 -0.558 0.440 -0.911 0.102 -0.161 0.287 -0.038
-0.045 0.032 0.110 0.102 -1.727 -0.043 -0.038 0.583
total augmentation occupancy for first ion, spin component: 2
0.600 -0.402 -0.011 -0.035 -0.008 -0.012 -0.019 0.002
-0.402 0.369 0.142 0.286 0.013 -0.007 -0.015 -0.002
-0.011 0.142 0.235 0.234 0.006 -0.054 -0.007 0.001
-0.035 0.286 0.234 0.565 0.009 -0.008 -0.061 0.002
-0.008 0.013 0.006 0.009 0.113 0.001 0.001 -0.047
-0.012 -0.007 -0.054 -0.008 0.001 0.018 -0.004 -0.001
-0.019 -0.015 -0.007 -0.061 0.001 -0.004 0.010 -0.001
0.002 -0.002 0.001 0.002 -0.047 -0.001 -0.001 0.018
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1610.99821 1407.04880 243.99303 179.09712 -431.63384 -295.98545
Hartree 2113.74921 1952.33286 1105.15213 101.53335 -340.56427 -236.41340
E(xc) -214.37083 -214.26030 -215.08351 0.33132 -0.06271 0.06612
Local -4279.55938 -3915.84654 -1934.12192 -271.67648 766.34278 528.08250
n-local -86.43991 -90.47689 -95.35432 0.90875 -1.94639 -3.83713
augment 13.40012 14.27917 15.89844 -0.24294 0.48804 1.12189
Kinetic 838.42306 842.88932 875.25154 -9.88369 7.34498 6.79010
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.8553710 -3.0894447 -3.3204579 0.0674353 -0.0314090 -0.1753792
in kB -0.3812342 -0.4124865 -0.4433302 0.0090036 -0.0041936 -0.0234157
external PRESSURE = -0.4123503 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.243E+02 -.471E+02 -.134E+03 0.242E+02 0.478E+02 0.135E+03 0.165E+00 -.739E+00 -.413E+00 0.147E-03 0.162E-03 -.233E-03
0.481E+02 0.116E+03 0.109E+02 -.480E+02 -.118E+03 -.955E+01 -.137E+00 0.283E+01 -.140E+01 0.109E-02 0.119E-02 0.123E-02
-.295E+02 -.793E+02 -.280E+02 0.301E+02 0.808E+02 0.283E+02 -.557E+00 -.150E+01 -.216E+00 -.829E-03 -.164E-02 -.239E-03
0.158E+03 0.109E+03 -.771E+02 -.164E+03 -.111E+03 0.791E+02 0.610E+01 0.216E+01 -.206E+01 -.161E-03 0.147E-02 -.752E-03
-.168E+03 -.111E+03 0.664E+02 0.172E+03 0.116E+03 -.691E+02 -.401E+01 -.492E+01 0.267E+01 0.198E-03 -.428E-03 -.322E-03
0.146E+03 -.149E+03 -.161E+02 -.151E+03 0.153E+03 0.176E+02 0.501E+01 -.441E+01 -.155E+01 -.639E-03 -.111E-02 -.634E-03
0.344E+02 0.248E+02 0.390E+02 -.377E+02 -.269E+02 -.432E+02 0.338E+01 0.208E+01 0.420E+01 0.499E-05 -.731E-04 -.696E-04
0.571E+01 -.521E+02 0.263E+02 -.636E+01 0.566E+02 -.292E+02 0.646E+00 -.459E+01 0.286E+01 -.667E-04 0.467E-04 -.923E-04
-.302E+02 -.956E+01 -.466E+02 0.334E+02 0.992E+01 0.513E+02 -.318E+01 -.357E+00 -.461E+01 -.204E-04 -.105E-03 -.269E-04
0.160E+02 0.758E+02 -.275E+02 -.159E+02 -.813E+02 0.292E+02 -.122E+00 0.546E+01 -.162E+01 -.534E-04 0.384E-04 -.149E-03
0.388E+02 -.163E+02 -.655E+02 -.404E+02 0.193E+02 0.698E+02 0.159E+01 -.303E+01 -.437E+01 0.276E-04 0.284E-03 -.808E-04
0.658E+02 0.154E+02 0.371E+02 -.695E+02 -.149E+02 -.412E+02 0.378E+01 -.539E+00 0.408E+01 -.822E-04 0.418E-03 -.118E-03
-.800E+02 0.116E+02 0.194E+02 0.852E+02 -.136E+02 -.204E+02 -.521E+01 0.206E+01 0.102E+01 0.538E-04 -.141E-03 -.194E-03
-.540E+01 -.374E+02 0.677E+02 0.329E+01 0.394E+02 -.724E+02 0.212E+01 -.209E+01 0.476E+01 -.211E-03 -.162E-03 -.519E-04
-.331E+02 -.621E+02 -.363E+02 0.335E+02 0.663E+02 0.400E+02 -.453E+00 -.414E+01 -.371E+01 0.296E-03 0.211E-03 0.235E-04
0.777E+02 0.620E+01 0.583E+01 -.827E+02 -.871E+01 -.624E+01 0.502E+01 0.249E+01 0.404E+00 0.109E-03 -.128E-03 -.175E-03
0.127E+02 -.460E+02 -.629E+02 -.121E+02 0.479E+02 0.681E+02 -.661E+00 -.191E+01 -.522E+01 -.120E-03 -.171E-03 -.699E-04
0.172E+02 -.691E+02 0.397E+02 -.171E+02 0.735E+02 -.433E+02 -.774E-01 -.443E+01 0.352E+01 -.134E-03 -.159E-03 -.211E-03
-.758E+02 0.196E+03 -.225E+02 0.101E+03 -.218E+03 0.128E+02 -.253E+02 0.218E+02 0.971E+01 0.139E-02 0.301E-02 -.494E-02
-.168E+03 0.143E+03 0.589E+01 0.177E+03 -.177E+03 -.681E+01 -.864E+01 0.344E+02 0.908E+00 0.358E-03 0.102E-02 0.129E-01
0.253E+02 -.655E+02 0.159E+03 -.139E+02 0.595E+02 -.189E+03 -.114E+02 0.599E+01 0.300E+02 0.306E-02 0.370E-03 0.272E-02
-----------------------------------------------------------------------------------------------
0.320E+02 -.467E+02 -.390E+02 0.711E-13 0.000E+00 0.000E+00 -.320E+02 0.467E+02 0.390E+02 0.442E-02 0.409E-02 0.855E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.42584 9.64885 10.83065 0.014373 -0.010841 0.006806
23.60316 9.88924 9.29833 -0.028494 -0.019817 -0.045046
24.16063 11.01494 9.66578 0.010106 0.006644 0.008603
4.57357 7.75034 11.45834 -0.010873 0.030063 -0.000008
8.70890 10.50519 9.66029 -0.031519 -0.014879 -0.025528
4.47765 11.49994 10.19866 0.024073 0.023448 -0.022084
22.96658 9.51264 8.49969 0.020365 0.010738 0.030718
24.03372 11.94593 9.09076 -0.005290 -0.004586 -0.005201
24.78338 11.09244 10.56395 0.000694 0.003165 0.004629
4.59777 6.69789 11.77169 0.007012 -0.019765 -0.001321
4.26549 8.36467 12.32242 -0.001029 -0.008689 -0.006296
3.82814 7.86413 10.65366 -0.002656 0.002991 0.006083
9.71356 10.10807 9.46391 0.020219 -0.006485 -0.007586
8.29089 10.91440 8.72579 0.007674 -0.012320 0.020891
8.78833 11.31903 10.40004 0.015113 0.007047 0.009573
3.49650 11.00690 10.12258 -0.040026 -0.018607 -0.006127
4.61425 11.86638 11.22903 -0.008932 0.007273 0.023494
4.49469 12.36039 9.51388 -0.001004 -0.006836 -0.005472
5.87685 8.09878 10.99245 -0.014417 0.006431 0.006981
7.90627 9.42453 10.14520 0.024879 0.030736 0.008727
5.51927 10.60139 9.81388 -0.000266 -0.005709 -0.001836
-----------------------------------------------------------------------------------
total drift: -0.001559 0.009848 0.017023
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.3332059174 eV
energy without entropy= -112.3390038228 energy(sigma->0) = -112.33513855
d Force = 0.9060071E-05[-0.464E-05, 0.228E-04] d Energy = 0.3607247E-04-0.270E-04
d Force = 0.1431653E+00[ 0.143E+00, 0.143E+00] d Ewald = 0.1431653E+00 0.111E-08
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 209( 1) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1021397E-03 (-0.1098262E-02)
number of electron 54.0000027 magnetization 1.9999994
augmentation part 2.4460150 magnetization 0.0648156
free energy = -0.112333299938E+03 energy without entropy= -0.112339097843E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 209( 2) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.2358967E-04 (-0.2465437E-04)
number of electron 54.0000027 magnetization 1.9999994
augmentation part 2.4461054 magnetization 0.0648188
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8516
0.8516
free energy = -0.112333323527E+03 energy without entropy= -0.112339121433E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 209( 3) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.2124266E-06 (-0.4378690E-06)
number of electron 54.0000027 magnetization 1.9999994
augmentation part 2.4461054 magnetization 0.0648188
free energy = -0.112333323740E+03 energy without entropy= -0.112339121645E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.0310 2 -59.0285 3 -58.9108 4 -59.7070 5 -59.5860
6 -59.7728 7 -42.8162 8 -42.3565 9 -42.3324 10 -41.9552
11 -42.0198 12 -41.9437 13 -41.8674 14 -41.7960 15 -41.9062
16 -42.0287 17 -42.0758 18 -42.0239 19 -80.5224 20 -80.4782
21 -80.6138
E-fermi : -4.3742 XC(G=0): -0.2822 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.6507 1.00000
2 -25.0694 1.00000
3 -24.9825 1.00000
4 -18.9803 1.00000
5 -17.3190 1.00000
6 -16.8444 1.00000
7 -16.5637 1.00000
8 -14.1415 1.00000
9 -13.2358 1.00000
10 -12.0190 1.00000
11 -11.7358 1.00000
12 -11.2840 1.00000
13 -11.1527 1.00000
14 -10.9366 1.00000
15 -10.8544 1.00000
16 -10.7267 1.00000
17 -10.5889 1.00000
18 -10.4669 1.00000
19 -10.3615 1.00000
20 -8.4071 1.00000
21 -7.7043 1.00000
22 -7.4420 1.00000
23 -7.3264 1.00000
24 -7.0453 1.00000
25 -6.8698 1.00000
26 -6.5153 1.00000
27 -5.4590 1.00000
28 -4.5425 1.00000
29 -1.1053 -0.00000
30 -0.5965 -0.00000
31 -0.3350 -0.00000
32 -0.3170 -0.00000
33 -0.0836 -0.00000
34 0.0165 -0.00000
35 0.0773 -0.00000
36 0.1676 -0.00000
37 0.1933 -0.00000
38 0.2205 -0.00000
39 0.2869 -0.00000
40 0.3230 -0.00000
41 0.3391 -0.00000
42 0.3967 -0.00000
43 0.4056 -0.00000
44 0.4798 -0.00000
45 0.5002 -0.00000
46 0.5075 -0.00000
47 0.5613 -0.00000
48 0.5656 -0.00000
49 0.6037 -0.00000
50 0.6266 -0.00000
51 0.6748 -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 -25.5363 1.00000
2 -24.9528 1.00000
3 -24.8762 1.00000
4 -18.5829 1.00000
5 -17.2825 1.00000
6 -16.8144 1.00000
7 -16.5362 1.00000
8 -13.6647 1.00000
9 -13.1142 1.00000
10 -11.9483 1.00000
11 -11.6653 1.00000
12 -11.0558 1.00000
13 -10.9682 1.00000
14 -10.9039 1.00000
15 -10.8132 1.00000
16 -10.7080 1.00000
17 -10.5641 1.00000
18 -10.3361 1.00000
19 -10.1470 1.00000
20 -8.1172 1.00000
21 -7.6183 1.00000
22 -7.2995 1.00000
23 -7.2310 1.00000
24 -6.8432 1.00000
25 -6.7694 1.00000
26 -6.4500 1.00000
27 -2.9436 -0.00000
28 -2.8511 -0.00000
29 -0.8208 -0.00000
30 -0.5169 -0.00000
31 -0.2293 -0.00000
32 -0.2015 -0.00000
33 -0.0405 -0.00000
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35 0.1804 -0.00000
36 0.1836 -0.00000
37 0.2805 -0.00000
38 0.2868 -0.00000
39 0.3393 -0.00000
40 0.3739 -0.00000
41 0.4275 -0.00000
42 0.4489 -0.00000
43 0.4774 -0.00000
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47 0.5911 -0.00000
48 0.6200 -0.00000
49 0.6436 -0.00000
50 0.6772 -0.00000
51 0.6947 -0.00000
52 0.7211 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.690 27.478 0.000 0.003 0.001 0.000 0.006 0.001
27.478 38.352 0.000 0.005 0.001 0.001 0.008 0.002
0.000 0.000 4.367 0.002 -0.000 8.148 0.004 -0.001
0.003 0.005 0.002 4.370 -0.000 0.004 8.152 -0.001
0.001 0.001 -0.000 -0.000 4.366 -0.001 -0.001 8.146
0.000 0.001 8.148 0.004 -0.001 15.210 0.007 -0.001
0.006 0.008 0.004 8.152 -0.001 0.007 15.219 -0.001
0.001 0.002 -0.001 -0.001 8.146 -0.001 -0.001 15.207
pseudopotential strength for first ion, spin component: 2
19.620 27.381 -0.011 -0.019 -0.000 -0.020 -0.035 -0.000
27.381 38.218 -0.015 -0.026 -0.000 -0.028 -0.048 -0.000
-0.011 -0.015 4.341 -0.005 -0.001 8.098 -0.010 -0.002
-0.019 -0.026 -0.005 4.333 -0.001 -0.010 8.084 -0.001
-0.000 -0.000 -0.001 -0.001 4.342 -0.002 -0.001 8.101
-0.020 -0.028 8.098 -0.010 -0.002 15.119 -0.018 -0.003
-0.035 -0.048 -0.010 8.084 -0.001 -0.018 15.092 -0.002
-0.000 -0.000 -0.002 -0.001 8.101 -0.003 -0.002 15.124
total augmentation occupancy for first ion, spin component: 1
10.223 -5.340 -1.455 -2.635 0.102 0.526 0.948 -0.046
-5.340 3.114 0.987 1.764 -0.079 -0.315 -0.558 0.032
-1.455 0.987 5.204 -1.075 -0.243 -1.676 0.439 0.109
-2.635 1.764 -1.075 3.318 -0.276 0.439 -0.910 0.102
0.102 -0.079 -0.243 -0.276 5.354 0.109 0.101 -1.728
0.526 -0.315 -1.676 0.439 0.109 0.568 -0.161 -0.043
0.948 -0.558 0.439 -0.910 0.101 -0.161 0.287 -0.038
-0.046 0.032 0.109 0.102 -1.728 -0.043 -0.038 0.583
total augmentation occupancy for first ion, spin component: 2
0.600 -0.402 -0.011 -0.035 -0.008 -0.012 -0.019 0.002
-0.402 0.369 0.142 0.286 0.013 -0.007 -0.015 -0.002
-0.011 0.142 0.234 0.234 0.006 -0.054 -0.007 0.001
-0.035 0.286 0.234 0.565 0.008 -0.008 -0.061 0.002
-0.008 0.013 0.006 0.008 0.113 0.001 0.001 -0.047
-0.012 -0.007 -0.054 -0.008 0.001 0.018 -0.004 -0.001
-0.019 -0.015 -0.007 -0.061 0.001 -0.004 0.010 -0.001
0.002 -0.002 0.001 0.002 -0.047 -0.001 -0.001 0.018
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1611.21319 1406.95515 244.01479 179.14230 -431.80174 -295.85155
Hartree 2113.93257 1952.27528 1105.15423 101.55736 -340.63571 -236.29285
E(xc) -214.37127 -214.26131 -215.08408 0.33125 -0.06306 0.06596
Local -4279.95928 -3915.70881 -1934.13071 -271.74650 766.56186 527.82671
n-local -86.43774 -90.47504 -95.35415 0.90988 -1.94731 -3.83589
augment 13.40054 14.28042 15.89867 -0.24241 0.48895 1.12208
Kinetic 838.41329 842.90094 875.25019 -9.87846 7.35796 6.79443
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.8645447 -3.0892317 -3.3069209 0.0734250 -0.0390468 -0.1711167
in kB -0.3824591 -0.4124581 -0.4415228 0.0098033 -0.0052133 -0.0228466
external PRESSURE = -0.4121466 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.243E+02 -.471E+02 -.134E+03 0.241E+02 0.478E+02 0.135E+03 0.169E+00 -.731E+00 -.414E+00 -.200E-03 -.125E-03 -.179E-02
0.481E+02 0.116E+03 0.109E+02 -.480E+02 -.118E+03 -.953E+01 -.133E+00 0.283E+01 -.139E+01 0.801E-03 -.771E-03 0.545E-03
-.295E+02 -.793E+02 -.280E+02 0.301E+02 0.808E+02 0.283E+02 -.556E+00 -.149E+01 -.216E+00 0.806E-03 0.133E-03 -.238E-03
0.158E+03 0.109E+03 -.771E+02 -.164E+03 -.111E+03 0.792E+02 0.611E+01 0.215E+01 -.206E+01 0.508E-03 -.444E-02 0.892E-03
-.168E+03 -.111E+03 0.665E+02 0.172E+03 0.116E+03 -.692E+02 -.400E+01 -.492E+01 0.268E+01 0.615E-03 0.439E-03 0.742E-03
0.146E+03 -.149E+03 -.160E+02 -.151E+03 0.153E+03 0.176E+02 0.500E+01 -.442E+01 -.154E+01 -.784E-03 0.155E-03 0.176E-02
0.344E+02 0.248E+02 0.390E+02 -.377E+02 -.269E+02 -.432E+02 0.338E+01 0.208E+01 0.421E+01 -.112E-03 -.127E-03 -.162E-03
0.571E+01 -.521E+02 0.263E+02 -.636E+01 0.566E+02 -.292E+02 0.646E+00 -.459E+01 0.286E+01 0.182E-03 0.422E-04 -.282E-04
-.303E+02 -.956E+01 -.466E+02 0.334E+02 0.993E+01 0.512E+02 -.318E+01 -.358E+00 -.461E+01 0.159E-03 0.361E-04 0.483E-04
0.160E+02 0.758E+02 -.275E+02 -.159E+02 -.812E+02 0.291E+02 -.121E+00 0.545E+01 -.162E+01 0.766E-04 0.317E-03 0.983E-04
0.388E+02 -.163E+02 -.655E+02 -.404E+02 0.193E+02 0.699E+02 0.159E+01 -.303E+01 -.437E+01 -.108E-03 -.499E-03 0.158E-03
0.658E+02 0.154E+02 0.371E+02 -.696E+02 -.149E+02 -.412E+02 0.378E+01 -.539E+00 0.408E+01 0.145E-03 -.859E-03 -.123E-03
-.799E+02 0.116E+02 0.194E+02 0.852E+02 -.136E+02 -.204E+02 -.521E+01 0.206E+01 0.103E+01 -.453E-03 0.318E-03 0.280E-03
-.538E+01 -.374E+02 0.677E+02 0.326E+01 0.394E+02 -.725E+02 0.213E+01 -.209E+01 0.477E+01 0.176E-03 0.316E-03 -.462E-03
-.331E+02 -.621E+02 -.362E+02 0.336E+02 0.663E+02 0.399E+02 -.458E+00 -.413E+01 -.370E+01 -.700E-03 -.640E-03 -.370E-03
0.776E+02 0.621E+01 0.583E+01 -.827E+02 -.870E+01 -.624E+01 0.501E+01 0.248E+01 0.403E+00 0.619E-03 0.654E-03 0.318E-03
0.128E+02 -.460E+02 -.629E+02 -.121E+02 0.479E+02 0.681E+02 -.658E+00 -.191E+01 -.522E+01 -.244E-04 -.650E-04 -.662E-03
0.172E+02 -.691E+02 0.397E+02 -.171E+02 0.735E+02 -.433E+02 -.755E-01 -.444E+01 0.352E+01 0.642E-04 0.899E-04 0.345E-03
-.758E+02 0.196E+03 -.224E+02 0.101E+03 -.218E+03 0.127E+02 -.253E+02 0.218E+02 0.972E+01 0.240E-03 -.461E-02 0.611E-02
-.168E+03 0.143E+03 0.565E+01 0.177E+03 -.177E+03 -.647E+01 -.865E+01 0.345E+02 0.863E+00 -.837E-02 -.902E-02 -.283E-01
0.253E+02 -.655E+02 0.159E+03 -.139E+02 0.595E+02 -.189E+03 -.114E+02 0.599E+01 0.300E+02 -.522E-02 0.247E-03 -.534E-02
-----------------------------------------------------------------------------------------------
0.320E+02 -.467E+02 -.390E+02 0.107E-12 0.497E-13 0.000E+00 -.320E+02 0.467E+02 0.390E+02 -.116E-01 -.184E-01 -.262E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.42581 9.64888 10.83096 0.014829 -0.006162 0.006928
23.60303 9.88915 9.29828 -0.021416 -0.015826 -0.037162
24.16050 11.01481 9.66575 0.011450 0.010790 0.008419
4.57357 7.75079 11.45822 -0.010698 0.013393 0.002396
8.70873 10.50500 9.66030 -0.011321 -0.009647 -0.015365
4.47779 11.49996 10.19844 0.010314 0.011434 -0.012345
22.96679 9.51265 8.49978 0.013753 0.006717 0.023120
24.03365 11.94597 9.09075 -0.005219 -0.007887 -0.003794
24.78337 11.09244 10.56388 -0.000353 0.002326 0.003939
4.59762 6.69789 11.77132 0.006831 -0.010252 -0.003575
4.26563 8.36464 12.32253 -0.000580 -0.005449 -0.004040
3.82793 7.86462 10.65383 -0.002818 0.004393 0.004015
9.71359 10.10777 9.46334 0.011345 -0.003967 -0.006236
8.29044 10.91393 8.72618 0.003280 -0.009041 0.012871
8.78923 11.31939 10.39981 0.012998 0.000560 0.004258
3.49634 11.00651 10.12236 -0.028512 -0.012723 -0.005842
4.61395 11.86630 11.22910 -0.008566 0.006872 0.018167
4.49452 12.36017 9.51370 0.000646 -0.001533 -0.009410
5.87684 8.09889 10.99216 -0.016039 0.005376 0.008615
7.90659 9.42486 10.14626 0.020320 0.025347 0.007998
5.51952 10.60144 9.81402 -0.000243 -0.004722 -0.002958
-----------------------------------------------------------------------------------
total drift: -0.003237 0.010793 0.015746
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.3333237398 eV
energy without entropy= -112.3391216451 energy(sigma->0) = -112.33525637
d Force = 0.1057359E-03[ 0.871E-04, 0.124E-03] d Energy = 0.1178223E-03-0.121E-04
d Force =-0.1430811E+00[-0.143E+00,-0.143E+00] d Ewald =-0.1430811E+00 0.186E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000118 1 .order -0.000106 -0.000124 -0.000087
(g-gl).g = 0.571E-03 g.g = 0.809E-03 gl.gl = 0.104E-02
g(Force) = 0.809E-03 g(Stress)= 0.000E+00 ortho = 0.570E-04
gamma = 0.55112
trial = 0.14793
opt step = 0.49469 (harmonic = 0.49469) maximal distance =0.00354134
next E = -112.333414 (d E = -0.00021)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 210( 1) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.2791067E-05 (-0.5960192E-02)
number of electron 54.0000024 magnetization 1.9999994
augmentation part 2.4460636 magnetization 0.0647899
free energy = -0.112333326318E+03 energy without entropy= -0.112339124224E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 210( 2) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.1010891E-03 (-0.1270424E-03)
number of electron 54.0000024 magnetization 1.9999994
augmentation part 2.4463005 magnetization 0.0647957
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9193
0.9193
free energy = -0.112333427408E+03 energy without entropy= -0.112339225313E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 210( 3) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) : 0.1540913E-05 (-0.2657356E-05)
number of electron 54.0000024 magnetization 1.9999994
augmentation part 2.4463005 magnetization 0.0647957
free energy = -0.112333425867E+03 energy without entropy= -0.112339223772E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.0314 2 -59.0277 3 -58.9113 4 -59.7075 5 -59.5858
6 -59.7739 7 -42.8228 8 -42.3541 9 -42.3314 10 -41.9460
11 -42.0231 12 -41.9453 13 -41.8589 14 -41.8019 15 -41.8973
16 -42.0187 17 -42.0713 18 -42.0297 19 -80.5250 20 -80.4806
21 -80.6147
E-fermi : -4.3742 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 -25.6543 1.00000
2 -25.0715 1.00000
3 -24.9877 1.00000
4 -18.9807 1.00000
5 -17.3187 1.00000
6 -16.8432 1.00000
7 -16.5623 1.00000
8 -14.1441 1.00000
9 -13.2375 1.00000
10 -12.0204 1.00000
11 -11.7381 1.00000
12 -11.2842 1.00000
13 -11.1530 1.00000
14 -10.9372 1.00000
15 -10.8528 1.00000
16 -10.7246 1.00000
17 -10.5921 1.00000
18 -10.4673 1.00000
19 -10.3606 1.00000
20 -8.4066 1.00000
21 -7.7024 1.00000
22 -7.4426 1.00000
23 -7.3274 1.00000
24 -7.0456 1.00000
25 -6.8694 1.00000
26 -6.5164 1.00000
27 -5.4588 1.00000
28 -4.5426 1.00000
29 -1.1050 -0.00000
30 -0.5952 -0.00000
31 -0.3343 -0.00000
32 -0.3166 -0.00000
33 -0.0820 -0.00000
34 0.0183 -0.00000
35 0.0772 -0.00000
36 0.1680 -0.00000
37 0.1924 -0.00000
38 0.2188 -0.00000
39 0.2897 -0.00000
40 0.3234 -0.00000
41 0.3391 -0.00000
42 0.3963 -0.00000
43 0.4071 -0.00000
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45 0.5013 -0.00000
46 0.5066 -0.00000
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48 0.5663 -0.00000
49 0.6008 -0.00000
50 0.6286 -0.00000
51 0.6751 -0.00000
52 0.6800 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5400 1.00000
2 -24.9550 1.00000
3 -24.8814 1.00000
4 -18.5830 1.00000
5 -17.2821 1.00000
6 -16.8132 1.00000
7 -16.5349 1.00000
8 -13.6676 1.00000
9 -13.1160 1.00000
10 -11.9498 1.00000
11 -11.6675 1.00000
12 -11.0557 1.00000
13 -10.9685 1.00000
14 -10.9048 1.00000
15 -10.8115 1.00000
16 -10.7059 1.00000
17 -10.5673 1.00000
18 -10.3352 1.00000
19 -10.1470 1.00000
20 -8.1170 1.00000
21 -7.6161 1.00000
22 -7.2994 1.00000
23 -7.2334 1.00000
24 -6.8435 1.00000
25 -6.7688 1.00000
26 -6.4512 1.00000
27 -2.9438 -0.00000
28 -2.8508 -0.00000
29 -0.8206 -0.00000
30 -0.5160 -0.00000
31 -0.2263 -0.00000
32 -0.2040 -0.00000
33 -0.0391 -0.00000
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37 0.2794 -0.00000
38 0.2859 -0.00000
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46 0.5767 -0.00000
47 0.5864 -0.00000
48 0.6190 -0.00000
49 0.6419 -0.00000
50 0.6731 -0.00000
51 0.6911 -0.00000
52 0.7203 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.690 27.478 0.000 0.003 0.001 0.000 0.006 0.001
27.478 38.352 0.000 0.005 0.001 0.001 0.008 0.002
0.000 0.000 4.367 0.002 -0.000 8.148 0.004 -0.001
0.003 0.005 0.002 4.370 -0.000 0.004 8.152 -0.001
0.001 0.001 -0.000 -0.000 4.366 -0.001 -0.001 8.146
0.000 0.001 8.148 0.004 -0.001 15.210 0.007 -0.001
0.006 0.008 0.004 8.152 -0.001 0.007 15.219 -0.001
0.001 0.002 -0.001 -0.001 8.146 -0.001 -0.001 15.207
pseudopotential strength for first ion, spin component: 2
19.620 27.381 -0.011 -0.019 -0.000 -0.020 -0.035 -0.000
27.381 38.218 -0.015 -0.026 -0.000 -0.028 -0.048 -0.000
-0.011 -0.015 4.341 -0.005 -0.001 8.098 -0.010 -0.002
-0.019 -0.026 -0.005 4.333 -0.001 -0.010 8.084 -0.001
-0.000 -0.000 -0.001 -0.001 4.342 -0.002 -0.001 8.102
-0.020 -0.028 8.098 -0.010 -0.002 15.119 -0.018 -0.003
-0.035 -0.048 -0.010 8.084 -0.001 -0.018 15.092 -0.002
-0.000 -0.000 -0.002 -0.001 8.102 -0.003 -0.002 15.125
total augmentation occupancy for first ion, spin component: 1
10.230 -5.344 -1.457 -2.636 0.103 0.527 0.948 -0.046
-5.344 3.117 0.989 1.765 -0.080 -0.315 -0.558 0.033
-1.457 0.989 5.209 -1.075 -0.240 -1.677 0.439 0.108
-2.636 1.765 -1.075 3.317 -0.274 0.439 -0.910 0.101
0.103 -0.080 -0.240 -0.274 5.357 0.108 0.100 -1.729
0.527 -0.315 -1.677 0.439 0.108 0.569 -0.161 -0.043
0.948 -0.558 0.439 -0.910 0.100 -0.161 0.287 -0.037
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total augmentation occupancy for first ion, spin component: 2
0.600 -0.402 -0.011 -0.035 -0.008 -0.012 -0.019 0.002
-0.402 0.369 0.142 0.287 0.013 -0.007 -0.015 -0.002
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-0.035 0.287 0.234 0.565 0.008 -0.008 -0.061 0.002
-0.008 0.013 0.006 0.008 0.113 0.001 0.001 -0.047
-0.012 -0.007 -0.054 -0.008 0.001 0.018 -0.004 -0.001
-0.019 -0.015 -0.007 -0.061 0.001 -0.004 0.010 -0.001
0.002 -0.002 0.001 0.002 -0.047 -0.001 -0.001 0.018
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1611.71512 1406.73286 244.06851 179.24699 -432.19443 -295.53619
Hartree 2114.34850 1952.13915 1105.15846 101.61337 -340.80058 -236.01419
E(xc) -214.37147 -214.26282 -215.08465 0.33111 -0.06384 0.06559
Local -4280.88024 -3915.38257 -1934.15803 -271.90742 767.07019 527.23080
n-local -86.43432 -90.46845 -95.35416 0.91082 -1.94813 -3.83472
augment 13.40146 14.28337 15.89931 -0.24117 0.49098 1.12248
Kinetic 838.39021 842.92618 875.24479 -9.86565 7.38754 6.80527
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.8865969 -3.0881327 -3.2816218 0.0880576 -0.0582863 -0.1609633
in kB -0.3854033 -0.4123114 -0.4381450 0.0117570 -0.0077821 -0.0214910
external PRESSURE = -0.4119532 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.242E+02 -.471E+02 -.134E+03 0.241E+02 0.478E+02 0.135E+03 0.180E+00 -.716E+00 -.416E+00 -.209E-04 -.588E-03 -.388E-02
0.481E+02 0.116E+03 0.108E+02 -.480E+02 -.118E+03 -.948E+01 -.124E+00 0.283E+01 -.138E+01 0.156E-02 -.203E-02 0.126E-02
-.295E+02 -.793E+02 -.281E+02 0.301E+02 0.808E+02 0.283E+02 -.554E+00 -.148E+01 -.214E+00 0.121E-02 -.748E-03 -.652E-03
0.158E+03 0.109E+03 -.771E+02 -.164E+03 -.111E+03 0.792E+02 0.611E+01 0.212E+01 -.206E+01 0.102E-02 -.939E-02 0.182E-02
-.168E+03 -.111E+03 0.667E+02 0.172E+03 0.116E+03 -.694E+02 -.397E+01 -.491E+01 0.271E+01 0.490E-03 0.172E-03 0.238E-02
0.146E+03 -.149E+03 -.160E+02 -.151E+03 0.153E+03 0.175E+02 0.498E+01 -.443E+01 -.152E+01 -.118E-02 0.370E-03 0.376E-02
0.344E+02 0.248E+02 0.391E+02 -.378E+02 -.269E+02 -.433E+02 0.338E+01 0.208E+01 0.422E+01 -.190E-03 -.232E-03 -.206E-03
0.570E+01 -.521E+02 0.263E+02 -.635E+01 0.566E+02 -.292E+02 0.644E+00 -.458E+01 0.286E+01 0.330E-03 0.721E-04 -.105E-03
-.303E+02 -.958E+01 -.466E+02 0.334E+02 0.994E+01 0.512E+02 -.318E+01 -.360E+00 -.460E+01 0.329E-03 -.158E-04 0.210E-03
0.161E+02 0.758E+02 -.275E+02 -.159E+02 -.812E+02 0.291E+02 -.119E+00 0.544E+01 -.161E+01 0.212E-03 0.630E-03 0.308E-03
0.388E+02 -.163E+02 -.655E+02 -.404E+02 0.193E+02 0.699E+02 0.159E+01 -.303E+01 -.438E+01 -.251E-03 -.107E-02 0.367E-03
0.658E+02 0.154E+02 0.371E+02 -.696E+02 -.149E+02 -.411E+02 0.379E+01 -.539E+00 0.407E+01 0.393E-03 -.195E-02 -.304E-03
-.799E+02 0.116E+02 0.195E+02 0.851E+02 -.136E+02 -.205E+02 -.520E+01 0.205E+01 0.103E+01 -.106E-02 0.571E-03 0.746E-03
-.533E+01 -.373E+02 0.678E+02 0.319E+01 0.394E+02 -.725E+02 0.214E+01 -.209E+01 0.478E+01 0.366E-03 0.686E-03 -.104E-02
-.332E+02 -.621E+02 -.361E+02 0.337E+02 0.662E+02 0.398E+02 -.470E+00 -.413E+01 -.369E+01 -.186E-02 -.156E-02 -.591E-03
0.776E+02 0.622E+01 0.584E+01 -.826E+02 -.870E+01 -.625E+01 0.500E+01 0.248E+01 0.401E+00 0.131E-02 0.139E-02 0.724E-03
0.128E+02 -.459E+02 -.628E+02 -.122E+02 0.478E+02 0.681E+02 -.651E+00 -.190E+01 -.522E+01 0.106E-03 -.111E-03 -.130E-02
0.173E+02 -.691E+02 0.398E+02 -.172E+02 0.735E+02 -.433E+02 -.710E-01 -.444E+01 0.353E+01 0.227E-03 0.319E-03 0.706E-03
-.757E+02 0.196E+03 -.222E+02 0.101E+03 -.218E+03 0.124E+02 -.253E+02 0.219E+02 0.976E+01 0.120E-02 -.884E-02 0.124E-01
-.168E+03 0.143E+03 0.500E+01 0.177E+03 -.177E+03 -.568E+01 -.867E+01 0.345E+02 0.745E+00 -.194E-01 -.202E-01 -.587E-01
0.252E+02 -.656E+02 0.159E+03 -.138E+02 0.596E+02 -.189E+03 -.114E+02 0.599E+01 0.300E+02 -.980E-02 -.694E-03 -.108E-01
-----------------------------------------------------------------------------------------------
0.320E+02 -.466E+02 -.389E+02 -.284E-13 0.568E-13 0.284E-13 -.320E+02 0.467E+02 0.390E+02 -.250E-01 -.432E-01 -.530E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.42574 9.64896 10.83169 0.017425 0.002705 0.007299
23.60273 9.88895 9.29816 -0.006425 -0.008268 -0.019818
24.16021 11.01451 9.66569 0.015609 0.022974 0.008702
4.57360 7.75184 11.45793 -0.009931 -0.025825 0.008050
8.70831 10.50455 9.66031 0.036633 0.003532 0.009955
4.47811 11.50002 10.19792 -0.021780 -0.016493 0.012102
22.96728 9.51268 8.49998 -0.001960 -0.002730 0.005209
24.03347 11.94606 9.09073 -0.005103 -0.015663 -0.000277
24.78336 11.09245 10.56372 -0.002880 0.000657 0.002214
4.59728 6.69791 11.77047 0.006213 0.012968 -0.009224
4.26594 8.36456 12.32279 0.000529 0.001906 0.001498
3.82742 7.86578 10.65422 -0.003422 0.007776 -0.000355
9.71367 10.10706 9.46200 -0.009936 0.002372 -0.002870
8.28938 10.91282 8.72710 -0.007543 -0.001229 -0.005954
8.79136 11.32024 10.39929 0.008076 -0.015367 -0.009243
3.49596 11.00561 10.12186 -0.001348 0.001217 -0.004972
4.61324 11.86609 11.22928 -0.008079 0.005728 0.004865
4.49413 12.35963 9.51328 0.004262 0.010950 -0.018399
5.87680 8.09915 10.99148 -0.020183 0.000996 0.010949
7.90734 9.42563 10.14874 0.010090 0.012919 0.006334
5.52009 10.60156 9.81435 -0.000248 -0.001125 -0.006063
-----------------------------------------------------------------------------------
total drift: -0.004651 0.010496 0.011420
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.3334258666 eV
energy without entropy= -112.3392237720 energy(sigma->0) = -112.33535850
d Force = 0.1019426E-03[-0.389E-06, 0.204E-03] d Energy = 0.1021268E-03-0.184E-06
d Force =-0.3333586E+00[-0.332E+00,-0.335E+00] d Ewald =-0.3333588E+00 0.236E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 211( 1) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.5664048E-04 (-0.7214311E-03)
number of electron 54.0000023 magnetization 1.9999994
augmentation part 2.4463162 magnetization 0.0647839
free energy = -0.112333484048E+03 energy without entropy= -0.112339281953E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 211( 2) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.1315943E-04 (-0.1487842E-04)
number of electron 54.0000023 magnetization 1.9999994
augmentation part 2.4462572 magnetization 0.0647939
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9589
0.9589
free energy = -0.112333497207E+03 energy without entropy= -0.112339295113E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 211( 3) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.2498846E-06 (-0.3975267E-06)
number of electron 54.0000023 magnetization 1.9999994
augmentation part 2.4462572 magnetization 0.0647939
free energy = -0.112333496958E+03 energy without entropy= -0.112339294863E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.0315 2 -59.0280 3 -58.9115 4 -59.7077 5 -59.5865
6 -59.7751 7 -42.8269 8 -42.3555 9 -42.3330 10 -41.9499
11 -42.0227 12 -41.9448 13 -41.8610 14 -41.8005 15 -41.8981
16 -42.0191 17 -42.0712 18 -42.0270 19 -80.5242 20 -80.4818
21 -80.6140
E-fermi : -4.3741 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 -25.6543 1.00000
2 -25.0708 1.00000
3 -24.9891 1.00000
4 -18.9786 1.00000
5 -17.3190 1.00000
6 -16.8426 1.00000
7 -16.5633 1.00000
8 -14.1471 1.00000
9 -13.2376 1.00000
10 -12.0201 1.00000
11 -11.7392 1.00000
12 -11.2839 1.00000
13 -11.1530 1.00000
14 -10.9369 1.00000
15 -10.8538 1.00000
16 -10.7249 1.00000
17 -10.5921 1.00000
18 -10.4683 1.00000
19 -10.3623 1.00000
20 -8.4067 1.00000
21 -7.7025 1.00000
22 -7.4424 1.00000
23 -7.3276 1.00000
24 -7.0439 1.00000
25 -6.8694 1.00000
26 -6.5162 1.00000
27 -5.4596 1.00000
28 -4.5425 1.00000
29 -1.1077 -0.00000
30 -0.5958 -0.00000
31 -0.3329 -0.00000
32 -0.3181 -0.00000
33 -0.0823 -0.00000
34 0.0190 -0.00000
35 0.0783 -0.00000
36 0.1663 -0.00000
37 0.1946 -0.00000
38 0.2185 -0.00000
39 0.2889 -0.00000
40 0.3232 -0.00000
41 0.3406 -0.00000
42 0.3950 -0.00000
43 0.4068 -0.00000
44 0.4862 -0.00000
45 0.5042 -0.00000
46 0.5078 -0.00000
47 0.5571 -0.00000
48 0.5694 -0.00000
49 0.5979 -0.00000
50 0.6300 -0.00000
51 0.6737 -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 -25.5401 1.00000
2 -24.9543 1.00000
3 -24.8828 1.00000
4 -18.5809 1.00000
5 -17.2824 1.00000
6 -16.8126 1.00000
7 -16.5358 1.00000
8 -13.6704 1.00000
9 -13.1162 1.00000
10 -11.9494 1.00000
11 -11.6686 1.00000
12 -11.0556 1.00000
13 -10.9682 1.00000
14 -10.9045 1.00000
15 -10.8125 1.00000
16 -10.7062 1.00000
17 -10.5673 1.00000
18 -10.3370 1.00000
19 -10.1487 1.00000
20 -8.1171 1.00000
21 -7.6163 1.00000
22 -7.2992 1.00000
23 -7.2335 1.00000
24 -6.8418 1.00000
25 -6.7687 1.00000
26 -6.4511 1.00000
27 -2.9437 -0.00000
28 -2.8506 -0.00000
29 -0.8231 -0.00000
30 -0.5143 -0.00000
31 -0.2223 -0.00000
32 -0.1980 -0.00000
33 -0.0384 -0.00000
34 0.1094 -0.00000
35 0.1756 -0.00000
36 0.1810 -0.00000
37 0.2771 -0.00000
38 0.2869 -0.00000
39 0.3402 -0.00000
40 0.3721 -0.00000
41 0.4314 -0.00000
42 0.4456 -0.00000
43 0.4785 -0.00000
44 0.5214 -0.00000
45 0.5447 -0.00000
46 0.5733 -0.00000
47 0.5843 -0.00000
48 0.6194 -0.00000
49 0.6416 -0.00000
50 0.6707 -0.00000
51 0.6908 -0.00000
52 0.7186 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.690 27.478 0.000 0.003 0.001 0.000 0.006 0.001
27.478 38.352 0.000 0.005 0.001 0.001 0.008 0.002
0.000 0.000 4.367 0.002 -0.000 8.148 0.004 -0.001
0.003 0.005 0.002 4.370 -0.000 0.004 8.152 -0.001
0.001 0.001 -0.000 -0.000 4.366 -0.001 -0.001 8.146
0.000 0.001 8.148 0.004 -0.001 15.210 0.007 -0.001
0.006 0.008 0.004 8.152 -0.001 0.007 15.219 -0.001
0.001 0.002 -0.001 -0.001 8.146 -0.001 -0.001 15.207
pseudopotential strength for first ion, spin component: 2
19.620 27.381 -0.011 -0.019 -0.000 -0.020 -0.035 -0.000
27.381 38.218 -0.015 -0.026 -0.000 -0.028 -0.048 -0.000
-0.011 -0.015 4.341 -0.005 -0.001 8.098 -0.010 -0.002
-0.019 -0.026 -0.005 4.333 -0.001 -0.010 8.084 -0.001
-0.000 -0.000 -0.001 -0.001 4.342 -0.002 -0.001 8.102
-0.020 -0.028 8.098 -0.010 -0.002 15.119 -0.018 -0.003
-0.035 -0.048 -0.010 8.084 -0.001 -0.018 15.092 -0.002
-0.000 -0.000 -0.002 -0.001 8.102 -0.003 -0.002 15.125
total augmentation occupancy for first ion, spin component: 1
10.229 -5.343 -1.457 -2.636 0.106 0.527 0.948 -0.047
-5.343 3.116 0.988 1.765 -0.082 -0.315 -0.558 0.033
-1.457 0.988 5.207 -1.074 -0.239 -1.677 0.439 0.108
-2.636 1.765 -1.074 3.316 -0.274 0.439 -0.910 0.101
0.106 -0.082 -0.239 -0.274 5.359 0.108 0.101 -1.730
0.527 -0.315 -1.677 0.439 0.108 0.569 -0.161 -0.043
0.948 -0.558 0.439 -0.910 0.101 -0.161 0.287 -0.037
-0.047 0.033 0.108 0.101 -1.730 -0.043 -0.037 0.584
total augmentation occupancy for first ion, spin component: 2
0.600 -0.402 -0.011 -0.035 -0.008 -0.012 -0.019 0.002
-0.402 0.369 0.142 0.287 0.013 -0.007 -0.015 -0.002
-0.011 0.142 0.234 0.234 0.006 -0.054 -0.007 0.001
-0.035 0.287 0.234 0.565 0.008 -0.008 -0.061 0.002
-0.008 0.013 0.006 0.008 0.113 0.001 0.001 -0.047
-0.012 -0.007 -0.054 -0.008 0.001 0.018 -0.004 -0.001
-0.019 -0.015 -0.007 -0.061 0.001 -0.004 0.010 -0.001
0.002 -0.002 0.001 0.002 -0.047 -0.001 -0.001 0.018
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1611.96461 1406.39645 244.10043 179.35632 -432.26366 -295.41144
Hartree 2114.47272 1951.96660 1105.14506 101.68876 -340.84056 -235.90280
E(xc) -214.37054 -214.26242 -215.08372 0.33107 -0.06400 0.06557
Local -4281.23537 -3914.90695 -1934.16815 -272.09741 767.17102 526.99226
n-local -86.43459 -90.47685 -95.35729 0.91345 -1.94694 -3.83773
augment 13.40074 14.28536 15.89901 -0.24126 0.49114 1.12276
Kinetic 838.37042 842.94635 875.23634 -9.86871 7.38751 6.80983
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.8878685 -3.1073094 -3.2841682 0.0822289 -0.0654801 -0.1615664
in kB -0.3855731 -0.4148717 -0.4384850 0.0109788 -0.0087426 -0.0215715
external PRESSURE = -0.4129766 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.242E+02 -.471E+02 -.134E+03 0.240E+02 0.478E+02 0.135E+03 0.178E+00 -.718E+00 -.418E+00 0.399E-03 -.133E-02 -.185E-02
0.481E+02 0.116E+03 0.108E+02 -.479E+02 -.118E+03 -.944E+01 -.119E+00 0.284E+01 -.138E+01 0.194E-02 0.209E-02 0.215E-02
-.295E+02 -.792E+02 -.281E+02 0.300E+02 0.807E+02 0.283E+02 -.561E+00 -.149E+01 -.220E+00 -.998E-03 -.313E-02 -.435E-03
0.158E+03 0.109E+03 -.771E+02 -.164E+03 -.111E+03 0.792E+02 0.611E+01 0.213E+01 -.206E+01 0.150E-02 -.169E-03 -.632E-03
-.168E+03 -.111E+03 0.668E+02 0.172E+03 0.116E+03 -.695E+02 -.398E+01 -.491E+01 0.271E+01 -.318E-02 -.574E-03 -.120E-02
0.146E+03 -.149E+03 -.159E+02 -.151E+03 0.153E+03 0.175E+02 0.499E+01 -.443E+01 -.153E+01 0.142E-02 0.156E-02 0.135E-04
0.344E+02 0.248E+02 0.391E+02 -.378E+02 -.269E+02 -.433E+02 0.339E+01 0.209E+01 0.422E+01 -.170E-03 -.937E-04 -.163E-03
0.571E+01 -.521E+02 0.263E+02 -.636E+01 0.566E+02 -.292E+02 0.646E+00 -.458E+01 0.286E+01 0.229E-04 0.767E-04 -.118E-03
-.303E+02 -.957E+01 -.466E+02 0.334E+02 0.993E+01 0.512E+02 -.318E+01 -.360E+00 -.461E+01 0.205E-04 -.166E-03 0.356E-04
0.161E+02 0.758E+02 -.275E+02 -.159E+02 -.812E+02 0.291E+02 -.120E+00 0.545E+01 -.161E+01 0.274E-03 -.385E-03 0.250E-03
0.388E+02 -.163E+02 -.656E+02 -.404E+02 0.193E+02 0.699E+02 0.159E+01 -.303E+01 -.438E+01 0.643E-04 0.114E-04 0.596E-04
0.658E+02 0.154E+02 0.371E+02 -.696E+02 -.148E+02 -.411E+02 0.379E+01 -.541E+00 0.407E+01 0.230E-03 -.360E-03 -.388E-03
-.799E+02 0.116E+02 0.195E+02 0.851E+02 -.137E+02 -.206E+02 -.520E+01 0.205E+01 0.103E+01 0.182E-05 -.277E-03 -.837E-04
-.530E+01 -.373E+02 0.678E+02 0.316E+01 0.394E+02 -.725E+02 0.214E+01 -.209E+01 0.477E+01 -.978E-04 0.926E-05 -.346E-03
-.332E+02 -.621E+02 -.361E+02 0.337E+02 0.662E+02 0.398E+02 -.473E+00 -.413E+01 -.369E+01 -.103E-02 -.959E-04 0.103E-03
0.776E+02 0.622E+01 0.586E+01 -.826E+02 -.870E+01 -.626E+01 0.500E+01 0.248E+01 0.402E+00 0.229E-03 0.362E-03 0.790E-04
0.128E+02 -.459E+02 -.628E+02 -.122E+02 0.478E+02 0.680E+02 -.650E+00 -.190E+01 -.521E+01 0.323E-03 0.499E-04 -.502E-03
0.173E+02 -.690E+02 0.398E+02 -.172E+02 0.735E+02 -.433E+02 -.714E-01 -.444E+01 0.353E+01 0.208E-03 -.134E-03 0.430E-03
-.757E+02 0.196E+03 -.221E+02 0.101E+03 -.218E+03 0.123E+02 -.253E+02 0.218E+02 0.977E+01 0.771E-02 -.459E-03 -.782E-03
-.168E+03 0.143E+03 0.477E+01 0.177E+03 -.177E+03 -.545E+01 -.868E+01 0.344E+02 0.708E+00 -.772E-02 -.102E-01 -.167E-01
0.252E+02 -.656E+02 0.159E+03 -.137E+02 0.596E+02 -.189E+03 -.114E+02 0.599E+01 0.300E+02 -.122E-02 -.179E-02 -.410E-03
-----------------------------------------------------------------------------------------------
0.320E+02 -.467E+02 -.390E+02 -.121E-12 0.568E-13 -.568E-13 -.320E+02 0.467E+02 0.390E+02 -.751E-04 -.150E-01 -.204E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.42590 9.64902 10.83199 0.011616 0.004181 0.007523
23.60258 9.88880 9.29792 0.013049 0.017199 -0.001553
24.16028 11.01465 9.66576 0.001831 -0.002987 -0.001084
4.57350 7.75189 11.45792 -0.011266 -0.020639 0.006096
8.70857 10.50446 9.66042 0.031628 0.008670 0.007432
4.47798 11.49987 10.19788 -0.020136 -0.010884 0.010098
22.96740 9.51266 8.50010 -0.011508 -0.007810 -0.007069
24.03337 11.94592 9.09073 -0.005140 -0.011094 -0.002147
24.78332 11.09245 10.56369 -0.000734 0.000896 0.005305
4.59724 6.69805 11.77011 0.005395 0.008919 -0.007857
4.26604 8.36456 12.32288 -0.000079 0.001168 0.002348
3.82723 7.86621 10.65434 -0.003711 0.006912 0.000045
9.71358 10.10687 9.46156 -0.006005 0.000458 -0.003214
8.28898 10.91248 8.72731 -0.006048 -0.000751 -0.005181
8.79209 11.32033 10.39903 0.008552 -0.014663 -0.008759
3.49583 11.00535 10.12165 0.001714 0.001977 -0.004687
4.61295 11.86609 11.22938 -0.008836 0.003776 -0.000650
4.49406 12.35959 9.51296 0.003333 0.005427 -0.012817
5.87658 8.09924 10.99139 -0.014419 0.001550 0.009335
7.90767 9.42600 10.14956 0.010851 0.008472 0.010350
5.52026 10.60158 9.81439 -0.000089 -0.000776 -0.003514
-----------------------------------------------------------------------------------
total drift: -0.003006 0.009614 0.012893
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.3334969575 eV
energy without entropy= -112.3392948629 energy(sigma->0) = -112.33542959
d Force = 0.6713205E-04[ 0.539E-04, 0.804E-04] d Energy = 0.7109094E-04-0.396E-05
d Force = 0.5500067E-01[ 0.551E-01, 0.549E-01] d Ewald = 0.5500066E-01 0.820E-08
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000071 1 .order -0.000067 -0.000080 -0.000054
(g-gl).g = 0.392E-03 g.g = 0.370E-03 gl.gl = 0.809E-03
g(Force) = 0.370E-03 g(Stress)= 0.000E+00 ortho =-0.112E-05
gamma = 0.48404
trial = 0.21728
opt step = 0.65935 (harmonic = 0.65935) maximal distance =0.00248621
next E = -112.333548 (d E = -0.00012)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 212( 1) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) : 0.1243176E-04 (-0.3058460E-02)
number of electron 54.0000022 magnetization 1.9999994
augmentation part 2.4464575 magnetization 0.0647946
free energy = -0.112333484776E+03 energy without entropy= -0.112339282681E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 212( 2) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.5166400E-04 (-0.6885004E-04)
number of electron 54.0000022 magnetization 1.9999994
augmentation part 2.4463242 magnetization 0.0648253
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8677
0.8677
free energy = -0.112333536440E+03 energy without entropy= -0.112339334345E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 212( 3) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) : 0.4753986E-05 (-0.1473658E-05)
number of electron 54.0000022 magnetization 1.9999994
augmentation part 2.4463242 magnetization 0.0648253
free energy = -0.112333531686E+03 energy without entropy= -0.112339329591E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.0322 2 -59.0288 3 -58.9122 4 -59.7073 5 -59.5868
6 -59.7755 7 -42.8365 8 -42.3581 9 -42.3358 10 -41.9530
11 -42.0227 12 -41.9445 13 -41.8652 14 -41.7987 15 -41.8990
16 -42.0186 17 -42.0682 18 -42.0219 19 -80.5231 20 -80.4837
21 -80.6123
E-fermi : -4.3741 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 -25.6542 1.00000
2 -25.0691 1.00000
3 -24.9917 1.00000
4 -18.9746 1.00000
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6 -16.8407 1.00000
7 -16.5646 1.00000
8 -14.1534 1.00000
9 -13.2373 1.00000
10 -12.0187 1.00000
11 -11.7410 1.00000
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15 -10.8547 1.00000
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18 -10.4706 1.00000
19 -10.3651 1.00000
20 -8.4065 1.00000
21 -7.7019 1.00000
22 -7.4412 1.00000
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24 -7.0406 1.00000
25 -6.8686 1.00000
26 -6.5157 1.00000
27 -5.4611 1.00000
28 -4.5425 1.00000
29 -1.1129 -0.00000
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51 0.6703 -0.00000
52 0.6823 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5400 1.00000
2 -24.9526 1.00000
3 -24.8853 1.00000
4 -18.5767 1.00000
5 -17.2824 1.00000
6 -16.8107 1.00000
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8 -13.6764 1.00000
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14 -10.9035 1.00000
15 -10.8137 1.00000
16 -10.7058 1.00000
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18 -10.3398 1.00000
19 -10.1523 1.00000
20 -8.1168 1.00000
21 -7.6156 1.00000
22 -7.2979 1.00000
23 -7.2337 1.00000
24 -6.8384 1.00000
25 -6.7678 1.00000
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28 -2.8509 -0.00000
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49 0.6434 -0.00000
50 0.6725 -0.00000
51 0.6896 -0.00000
52 0.7196 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.690 27.478 0.000 0.003 0.001 0.000 0.006 0.001
27.478 38.352 0.000 0.005 0.001 0.000 0.008 0.002
0.000 0.000 4.367 0.002 -0.000 8.148 0.004 -0.001
0.003 0.005 0.002 4.370 -0.000 0.004 8.152 -0.001
0.001 0.001 -0.000 -0.000 4.366 -0.001 -0.001 8.146
0.000 0.000 8.148 0.004 -0.001 15.210 0.007 -0.001
0.006 0.008 0.004 8.152 -0.001 0.007 15.219 -0.001
0.001 0.002 -0.001 -0.001 8.146 -0.001 -0.001 15.207
pseudopotential strength for first ion, spin component: 2
19.620 27.382 -0.011 -0.019 -0.000 -0.020 -0.035 0.000
27.382 38.218 -0.015 -0.026 -0.000 -0.028 -0.048 0.000
-0.011 -0.015 4.341 -0.005 -0.001 8.098 -0.010 -0.002
-0.019 -0.026 -0.005 4.333 -0.001 -0.010 8.084 -0.001
-0.000 -0.000 -0.001 -0.001 4.342 -0.002 -0.001 8.102
-0.020 -0.028 8.098 -0.010 -0.002 15.119 -0.018 -0.003
-0.035 -0.048 -0.010 8.084 -0.001 -0.018 15.092 -0.002
0.000 0.000 -0.002 -0.001 8.102 -0.003 -0.002 15.125
total augmentation occupancy for first ion, spin component: 1
10.227 -5.342 -1.456 -2.636 0.111 0.527 0.948 -0.049
-5.342 3.116 0.988 1.765 -0.085 -0.315 -0.558 0.034
-1.456 0.988 5.203 -1.072 -0.237 -1.675 0.438 0.107
-2.636 1.765 -1.072 3.314 -0.274 0.438 -0.909 0.101
0.111 -0.085 -0.237 -0.274 5.362 0.107 0.101 -1.731
0.527 -0.315 -1.675 0.438 0.107 0.568 -0.161 -0.042
0.948 -0.558 0.438 -0.909 0.101 -0.161 0.286 -0.037
-0.049 0.034 0.107 0.101 -1.731 -0.042 -0.037 0.584
total augmentation occupancy for first ion, spin component: 2
0.600 -0.402 -0.011 -0.035 -0.008 -0.012 -0.019 0.002
-0.402 0.369 0.142 0.287 0.013 -0.007 -0.015 -0.002
-0.011 0.142 0.234 0.234 0.006 -0.054 -0.007 0.001
-0.035 0.287 0.234 0.565 0.007 -0.008 -0.061 0.002
-0.008 0.013 0.006 0.007 0.113 0.001 0.001 -0.047
-0.012 -0.007 -0.054 -0.008 0.001 0.018 -0.004 -0.001
-0.019 -0.015 -0.007 -0.061 0.001 -0.004 0.010 -0.001
0.002 -0.002 0.001 0.002 -0.047 -0.001 -0.001 0.018
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1612.47106 1405.71129 244.16639 179.57850 -432.40389 -295.15731
Hartree 2114.73531 1951.60822 1105.11967 101.84443 -340.92425 -235.66879
E(xc) -214.36996 -214.26309 -215.08318 0.33096 -0.06446 0.06556
Local -4281.96432 -3913.92802 -1934.18514 -272.48906 767.38170 526.49625
n-local -86.43216 -90.49371 -95.36085 0.91904 -1.94496 -3.84219
augment 13.40018 14.29016 15.89908 -0.24154 0.49172 1.12340
Kinetic 838.32885 842.98850 875.21725 -9.87599 7.39029 6.81756
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.8868875 -3.1425058 -3.2826409 0.0663519 -0.0738718 -0.1655248
in kB -0.3854421 -0.4195710 -0.4382811 0.0088590 -0.0098630 -0.0221000
external PRESSURE = -0.4144314 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.242E+02 -.471E+02 -.134E+03 0.240E+02 0.478E+02 0.135E+03 0.171E+00 -.723E+00 -.423E+00 0.116E-02 -.245E-02 -.314E-02
0.480E+02 0.115E+03 0.108E+02 -.478E+02 -.118E+03 -.937E+01 -.105E+00 0.285E+01 -.136E+01 0.436E-02 0.485E-02 0.525E-02
-.294E+02 -.791E+02 -.281E+02 0.300E+02 0.805E+02 0.283E+02 -.575E+00 -.151E+01 -.232E+00 -.219E-02 -.673E-02 -.747E-03
0.158E+03 0.109E+03 -.772E+02 -.164E+03 -.111E+03 0.792E+02 0.611E+01 0.214E+01 -.207E+01 0.350E-02 -.184E-02 -.576E-03
-.168E+03 -.111E+03 0.669E+02 0.172E+03 0.116E+03 -.696E+02 -.399E+01 -.491E+01 0.272E+01 -.493E-02 -.247E-03 -.146E-02
0.146E+03 -.149E+03 -.159E+02 -.151E+03 0.153E+03 0.174E+02 0.499E+01 -.442E+01 -.153E+01 0.271E-02 0.340E-02 0.135E-02
0.344E+02 0.248E+02 0.391E+02 -.378E+02 -.270E+02 -.434E+02 0.340E+01 0.209E+01 0.424E+01 -.429E-03 -.216E-03 -.327E-03
0.572E+01 -.521E+02 0.263E+02 -.638E+01 0.566E+02 -.292E+02 0.649E+00 -.459E+01 0.287E+01 0.107E-04 0.116E-03 -.208E-03
-.303E+02 -.956E+01 -.466E+02 0.335E+02 0.992E+01 0.513E+02 -.319E+01 -.359E+00 -.461E+01 -.378E-04 -.393E-03 0.423E-04
0.161E+02 0.758E+02 -.274E+02 -.159E+02 -.813E+02 0.290E+02 -.121E+00 0.545E+01 -.161E+01 0.619E-03 -.884E-03 0.537E-03
0.388E+02 -.163E+02 -.656E+02 -.404E+02 0.193E+02 0.700E+02 0.158E+01 -.303E+01 -.438E+01 0.211E-03 -.554E-04 0.349E-03
0.658E+02 0.153E+02 0.370E+02 -.696E+02 -.148E+02 -.411E+02 0.379E+01 -.545E+00 0.407E+01 0.413E-03 -.910E-03 -.718E-03
-.799E+02 0.116E+02 0.196E+02 0.851E+02 -.137E+02 -.206E+02 -.520E+01 0.206E+01 0.104E+01 0.165E-03 -.377E-03 0.699E-04
-.525E+01 -.373E+02 0.678E+02 0.310E+01 0.394E+02 -.725E+02 0.214E+01 -.208E+01 0.477E+01 0.401E-04 0.177E-03 -.446E-03
-.333E+02 -.622E+02 -.361E+02 0.338E+02 0.663E+02 0.397E+02 -.477E+00 -.414E+01 -.369E+01 -.174E-02 -.151E-03 0.201E-03
0.776E+02 0.623E+01 0.588E+01 -.825E+02 -.871E+01 -.629E+01 0.499E+01 0.248E+01 0.403E+00 0.655E-03 0.891E-03 0.371E-03
0.129E+02 -.459E+02 -.628E+02 -.122E+02 0.478E+02 0.680E+02 -.648E+00 -.190E+01 -.521E+01 0.595E-03 0.555E-04 -.115E-02
0.172E+02 -.690E+02 0.398E+02 -.172E+02 0.734E+02 -.433E+02 -.723E-01 -.443E+01 0.353E+01 0.388E-03 -.383E-03 0.125E-02
-.757E+02 0.196E+03 -.219E+02 0.101E+03 -.218E+03 0.121E+02 -.253E+02 0.218E+02 0.980E+01 0.165E-01 -.335E-02 0.134E-02
-.168E+03 0.143E+03 0.437E+01 0.177E+03 -.177E+03 -.496E+01 -.868E+01 0.344E+02 0.652E+00 -.157E-01 -.227E-01 -.407E-01
0.251E+02 -.657E+02 0.159E+03 -.136E+02 0.597E+02 -.189E+03 -.115E+02 0.598E+01 0.300E+02 -.473E-02 -.236E-02 -.254E-03
-----------------------------------------------------------------------------------------------
0.320E+02 -.466E+02 -.389E+02 0.497E-13 -.426E-13 -.114E-12 -.320E+02 0.467E+02 0.390E+02 0.156E-02 -.336E-01 -.389E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.42623 9.64912 10.83260 0.000120 0.005902 0.005484
23.60226 9.88850 9.29743 0.055813 0.070978 0.040170
24.16043 11.01496 9.66590 -0.026709 -0.055560 -0.020465
4.57330 7.75199 11.45791 -0.013784 -0.007424 0.002057
8.70909 10.50426 9.66064 0.019225 0.018004 -0.000716
4.47772 11.49955 10.19782 -0.016685 0.001053 0.004428
22.96767 9.51262 8.50033 -0.030350 -0.017874 -0.031312
24.03315 11.94564 9.09071 -0.004983 -0.001665 -0.005916
24.78325 11.09247 10.56364 0.003815 0.001190 0.011864
4.59717 6.69834 11.76938 0.003959 -0.001916 -0.003856
4.26625 8.36455 12.32307 -0.000860 -0.000310 0.003759
3.82685 7.86708 10.65457 -0.003660 0.005344 0.000836
9.71342 10.10648 9.46068 0.004095 -0.004506 -0.004496
8.28817 10.91177 8.72775 -0.002202 -0.000494 -0.002251
8.79357 11.32052 10.39851 0.009785 -0.011555 -0.005928
3.49556 11.00482 10.12123 0.005814 0.002503 -0.004160
4.61234 11.86608 11.22959 -0.009659 0.000512 -0.009753
4.49391 12.35949 9.51231 0.002044 -0.006199 -0.001247
5.87613 8.09942 10.99120 -0.004720 0.005039 0.007256
7.90835 9.42675 10.15123 0.009599 -0.002204 0.011946
5.52061 10.60164 9.81446 -0.000657 -0.000820 0.002300
-----------------------------------------------------------------------------------
total drift: -0.005576 0.011305 0.011411
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.3335316857 eV
energy without entropy= -112.3393295910 energy(sigma->0) = -112.33546432
d Force = 0.4490448E-04[-0.198E-04, 0.110E-03] d Energy = 0.3472814E-04 0.102E-04
d Force = 0.1127313E+00[ 0.113E+00, 0.112E+00] d Ewald = 0.1127313E+00 0.674E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 213( 1) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.2185451E-04 (-0.1924424E-03)
number of electron 54.0000021 magnetization 1.9999994
augmentation part 2.4464424 magnetization 0.0648169
free energy = -0.112333558294E+03 energy without entropy= -0.112339356200E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 213( 2) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.9692946E-05 (-0.3690209E-05)
number of electron 54.0000021 magnetization 1.9999994
augmentation part 2.4464424 magnetization 0.0648169
free energy = -0.112333567987E+03 energy without entropy= -0.112339365892E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.0324 2 -59.0288 3 -58.9127 4 -59.7066 5 -59.5867
6 -59.7762 7 -42.8347 8 -42.3576 9 -42.3352 10 -41.9540
11 -42.0221 12 -41.9439 13 -41.8658 14 -41.7987 15 -41.8998
16 -42.0185 17 -42.0683 18 -42.0211 19 -80.5233 20 -80.4843
21 -80.6116
E-fermi : -4.3741 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 -25.6540 1.00000
2 -25.0684 1.00000
3 -24.9921 1.00000
4 -18.9759 1.00000
5 -17.3191 1.00000
6 -16.8405 1.00000
7 -16.5650 1.00000
8 -14.1524 1.00000
9 -13.2372 1.00000
10 -12.0183 1.00000
11 -11.7415 1.00000
12 -11.2836 1.00000
13 -11.1521 1.00000
14 -10.9357 1.00000
15 -10.8550 1.00000
16 -10.7245 1.00000
17 -10.5919 1.00000
18 -10.4709 1.00000
19 -10.3658 1.00000
20 -8.4066 1.00000
21 -7.7020 1.00000
22 -7.4411 1.00000
23 -7.3281 1.00000
24 -7.0413 1.00000
25 -6.8686 1.00000
26 -6.5156 1.00000
27 -5.4605 1.00000
28 -4.5424 1.00000
29 -1.1123 -0.00000
30 -0.5981 -0.00000
31 -0.3321 -0.00000
32 -0.3160 -0.00000
33 -0.0843 -0.00000
34 0.0181 -0.00000
35 0.0794 -0.00000
36 0.1615 -0.00000
37 0.1980 -0.00000
38 0.2197 -0.00000
39 0.2886 -0.00000
40 0.3187 -0.00000
41 0.3409 -0.00000
42 0.3915 -0.00000
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44 0.4910 -0.00000
45 0.5110 -0.00000
46 0.5159 -0.00000
47 0.5550 -0.00000
48 0.5792 -0.00000
49 0.5886 -0.00000
50 0.6306 -0.00000
51 0.6666 -0.00000
52 0.6827 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5397 1.00000
2 -24.9519 1.00000
3 -24.8857 1.00000
4 -18.5780 1.00000
5 -17.2825 1.00000
6 -16.8104 1.00000
7 -16.5375 1.00000
8 -13.6754 1.00000
9 -13.1158 1.00000
10 -11.9476 1.00000
11 -11.6708 1.00000
12 -11.0546 1.00000
13 -10.9680 1.00000
14 -10.9033 1.00000
15 -10.8141 1.00000
16 -10.7057 1.00000
17 -10.5670 1.00000
18 -10.3405 1.00000
19 -10.1524 1.00000
20 -8.1168 1.00000
21 -7.6157 1.00000
22 -7.2978 1.00000
23 -7.2339 1.00000
24 -6.8391 1.00000
25 -6.7678 1.00000
26 -6.4506 1.00000
27 -2.9427 -0.00000
28 -2.8508 -0.00000
29 -0.8275 -0.00000
30 -0.5107 -0.00000
31 -0.2233 -0.00000
32 -0.1968 -0.00000
33 -0.0376 -0.00000
34 0.1123 -0.00000
35 0.1720 -0.00000
36 0.1871 -0.00000
37 0.2758 -0.00000
38 0.2918 -0.00000
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48 0.6209 -0.00000
49 0.6436 -0.00000
50 0.6738 -0.00000
51 0.6897 -0.00000
52 0.7198 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.690 27.478 0.000 0.003 0.001 0.000 0.006 0.002
27.478 38.352 0.000 0.005 0.001 0.000 0.008 0.002
0.000 0.000 4.367 0.002 -0.000 8.148 0.004 -0.001
0.003 0.005 0.002 4.370 -0.000 0.004 8.152 -0.001
0.001 0.001 -0.000 -0.000 4.366 -0.001 -0.001 8.146
0.000 0.000 8.148 0.004 -0.001 15.210 0.007 -0.001
0.006 0.008 0.004 8.152 -0.001 0.007 15.219 -0.001
0.002 0.002 -0.001 -0.001 8.146 -0.001 -0.001 15.207
pseudopotential strength for first ion, spin component: 2
19.620 27.382 -0.011 -0.019 0.000 -0.020 -0.035 0.000
27.382 38.218 -0.015 -0.026 0.000 -0.028 -0.048 0.000
-0.011 -0.015 4.341 -0.005 -0.001 8.098 -0.010 -0.002
-0.019 -0.026 -0.005 4.333 -0.001 -0.010 8.084 -0.001
0.000 0.000 -0.001 -0.001 4.342 -0.002 -0.001 8.102
-0.020 -0.028 8.098 -0.010 -0.002 15.119 -0.018 -0.003
-0.035 -0.048 -0.010 8.084 -0.001 -0.018 15.092 -0.002
0.000 0.000 -0.002 -0.001 8.102 -0.003 -0.002 15.125
total augmentation occupancy for first ion, spin component: 1
10.228 -5.342 -1.456 -2.635 0.113 0.527 0.948 -0.050
-5.342 3.116 0.988 1.764 -0.087 -0.315 -0.558 0.035
-1.456 0.988 5.203 -1.072 -0.235 -1.675 0.438 0.107
-2.635 1.764 -1.072 3.313 -0.274 0.438 -0.908 0.101
0.113 -0.087 -0.235 -0.274 5.364 0.106 0.100 -1.732
0.527 -0.315 -1.675 0.438 0.106 0.568 -0.161 -0.042
0.948 -0.558 0.438 -0.908 0.100 -0.161 0.286 -0.037
-0.050 0.035 0.107 0.101 -1.732 -0.042 -0.037 0.585
total augmentation occupancy for first ion, spin component: 2
0.600 -0.402 -0.011 -0.035 -0.008 -0.012 -0.019 0.002
-0.402 0.369 0.142 0.287 0.012 -0.007 -0.015 -0.002
-0.011 0.142 0.234 0.234 0.005 -0.054 -0.007 0.001
-0.035 0.287 0.234 0.565 0.007 -0.008 -0.061 0.002
-0.008 0.012 0.005 0.007 0.113 0.001 0.001 -0.047
-0.012 -0.007 -0.054 -0.008 0.001 0.018 -0.004 -0.001
-0.019 -0.015 -0.007 -0.061 0.001 -0.004 0.010 -0.001
0.002 -0.002 0.001 0.002 -0.047 -0.001 -0.001 0.018
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1612.59015 1405.56801 244.16641 179.65161 -432.42137 -295.08398
Hartree 2114.80980 1951.52868 1105.12177 101.87961 -340.94772 -235.60771
E(xc) -214.37028 -214.26362 -215.08345 0.33094 -0.06450 0.06564
Local -4282.14667 -3913.71021 -1934.18344 -272.59455 767.42372 526.36118
n-local -86.43300 -90.49815 -95.36238 0.91935 -1.94471 -3.84264
augment 13.39997 14.29116 15.89923 -0.24172 0.49178 1.12348
Kinetic 838.32777 843.00552 875.22072 -9.87864 7.38947 6.81667
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.8780974 -3.1344759 -3.2769983 0.0666000 -0.0733318 -0.1673574
in kB -0.3842685 -0.4184989 -0.4375277 0.0088921 -0.0097909 -0.0223447
external PRESSURE = -0.4134317 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.242E+02 -.471E+02 -.134E+03 0.240E+02 0.478E+02 0.135E+03 0.170E+00 -.723E+00 -.423E+00 0.918E-03 -.101E-02 -.181E-02
0.480E+02 0.115E+03 0.108E+02 -.478E+02 -.118E+03 -.938E+01 -.105E+00 0.285E+01 -.136E+01 -.179E-02 -.231E-02 -.111E-02
-.294E+02 -.791E+02 -.281E+02 0.300E+02 0.805E+02 0.283E+02 -.575E+00 -.151E+01 -.232E+00 0.125E-02 0.229E-02 0.105E-02
0.158E+03 0.109E+03 -.772E+02 -.164E+03 -.111E+03 0.792E+02 0.611E+01 0.214E+01 -.207E+01 0.135E-02 -.683E-03 -.319E-03
-.168E+03 -.111E+03 0.670E+02 0.172E+03 0.116E+03 -.697E+02 -.399E+01 -.491E+01 0.272E+01 -.207E-02 -.926E-03 -.103E-02
0.146E+03 -.149E+03 -.159E+02 -.151E+03 0.153E+03 0.174E+02 0.499E+01 -.442E+01 -.153E+01 0.173E-02 0.113E-02 0.239E-03
0.344E+02 0.248E+02 0.391E+02 -.378E+02 -.270E+02 -.434E+02 0.340E+01 0.209E+01 0.423E+01 -.254E-03 -.168E-03 -.177E-03
0.573E+01 -.521E+02 0.263E+02 -.638E+01 0.566E+02 -.292E+02 0.649E+00 -.459E+01 0.287E+01 0.124E-03 0.508E-03 -.774E-04
-.303E+02 -.956E+01 -.466E+02 0.335E+02 0.992E+01 0.513E+02 -.319E+01 -.359E+00 -.461E+01 0.235E-03 0.229E-03 0.250E-03
0.161E+02 0.758E+02 -.274E+02 -.159E+02 -.813E+02 0.290E+02 -.122E+00 0.545E+01 -.161E+01 0.314E-03 -.257E-03 0.204E-03
0.388E+02 -.163E+02 -.656E+02 -.404E+02 0.193E+02 0.700E+02 0.158E+01 -.303E+01 -.438E+01 0.156E-03 -.117E-03 -.404E-04
0.658E+02 0.153E+02 0.370E+02 -.696E+02 -.148E+02 -.411E+02 0.379E+01 -.546E+00 0.407E+01 0.364E-03 -.433E-03 -.231E-03
-.799E+02 0.116E+02 0.196E+02 0.851E+02 -.137E+02 -.207E+02 -.520E+01 0.206E+01 0.104E+01 -.669E-04 -.212E-03 0.271E-04
-.523E+01 -.373E+02 0.678E+02 0.308E+01 0.394E+02 -.725E+02 0.215E+01 -.208E+01 0.477E+01 0.161E-03 -.881E-04 -.161E-03
-.333E+02 -.622E+02 -.360E+02 0.338E+02 0.663E+02 0.397E+02 -.479E+00 -.414E+01 -.369E+01 -.815E-03 -.190E-03 0.606E-04
0.776E+02 0.624E+01 0.589E+01 -.825E+02 -.871E+01 -.630E+01 0.499E+01 0.248E+01 0.404E+00 0.446E-04 0.234E-03 0.113E-03
0.129E+02 -.459E+02 -.628E+02 -.122E+02 0.478E+02 0.680E+02 -.647E+00 -.190E+01 -.521E+01 0.393E-03 0.929E-04 -.236E-03
0.172E+02 -.690E+02 0.398E+02 -.172E+02 0.734E+02 -.433E+02 -.727E-01 -.443E+01 0.352E+01 0.216E-03 0.231E-04 0.351E-03
-.757E+02 0.196E+03 -.219E+02 0.101E+03 -.218E+03 0.121E+02 -.253E+02 0.218E+02 0.981E+01 0.618E-02 -.225E-02 -.370E-03
-.168E+03 0.143E+03 0.424E+01 0.177E+03 -.177E+03 -.484E+01 -.869E+01 0.344E+02 0.633E+00 -.591E-02 -.872E-02 -.178E-01
0.251E+02 -.657E+02 0.159E+03 -.136E+02 0.597E+02 -.189E+03 -.115E+02 0.598E+01 0.300E+02 -.145E-02 -.159E-02 -.833E-03
-----------------------------------------------------------------------------------------------
0.320E+02 -.466E+02 -.389E+02 -.426E-13 0.711E-14 -.853E-13 -.320E+02 0.467E+02 0.390E+02 0.109E-02 -.144E-01 -.219E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.42631 9.64916 10.83276 -0.003033 0.006338 0.005313
23.60229 9.88857 9.29739 0.054708 0.068000 0.039864
24.16041 11.01492 9.66590 -0.025262 -0.054639 -0.019451
4.57322 7.75200 11.45792 -0.013622 -0.003489 0.001054
8.70926 10.50425 9.66070 0.014038 0.018986 -0.003459
4.47762 11.49948 10.19781 -0.013481 0.004364 0.002365
22.96767 9.51257 8.50033 -0.029996 -0.017404 -0.031103
24.03309 11.94557 9.09069 -0.004928 -0.000698 -0.006221
24.78324 11.09248 10.56365 0.003421 0.001000 0.011280
4.59716 6.69841 11.76919 0.003539 -0.005461 -0.002638
4.26630 8.36455 12.32313 -0.001252 -0.000489 0.004433
3.82675 7.86731 10.65463 -0.004160 0.004936 0.000491
9.71338 10.10638 9.46045 0.007453 -0.005691 -0.005017
8.28797 10.91159 8.72785 -0.001349 -0.000138 -0.001556
8.79396 11.32055 10.39837 0.010044 -0.009317 -0.004287
3.49551 11.00469 10.12112 0.006327 0.002527 -0.004034
4.61217 11.86608 11.22963 -0.009906 -0.000277 -0.012351
4.49388 12.35945 9.51215 0.001645 -0.009659 0.002282
5.87601 8.09948 10.99117 -0.001641 0.006150 0.007187
7.90854 9.42693 10.15167 0.009173 -0.004460 0.011845
5.52069 10.60165 9.81448 -0.001718 -0.000581 0.004002
-----------------------------------------------------------------------------------
total drift: -0.005552 0.009124 0.012196
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.3335679871 eV
energy without entropy= -112.3393658925 energy(sigma->0) = -112.33550062
d Force = 0.3087912E-04[ 0.288E-04, 0.330E-04] d Energy = 0.3630144E-04-0.542E-05
d Force = 0.2416665E-01[ 0.242E-01, 0.241E-01] d Ewald = 0.2416665E-01 0.263E-09
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000036 1 .order -0.000031 -0.000033 -0.000029
(g-gl).g = 0.970E-03 g.g = 0.907E-03 gl.gl = 0.370E-03
g(Force) = 0.907E-03 g(Stress)= 0.000E+00 ortho =-0.449E-04
gamma = 2.61853
trial = 0.04182
opt step = 0.16729 (harmonic = 0.32432) maximal distance =0.00174819
next E = -112.333660 (d E = -0.00013)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 214( 1) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.5402172E-04 (-0.1816321E-02)
number of electron 54.0000020 magnetization 1.9999994
augmentation part 2.4465283 magnetization 0.0648336
free energy = -0.112333612316E+03 energy without entropy= -0.112339410221E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 214( 2) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.2974093E-04 (-0.4006922E-04)
number of electron 54.0000020 magnetization 1.9999994
augmentation part 2.4464087 magnetization 0.0648520
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9113
0.9113
free energy = -0.112333642057E+03 energy without entropy= -0.112339439962E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 214( 3) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1752504E-05 (-0.8175452E-06)
number of electron 54.0000020 magnetization 1.9999994
augmentation part 2.4464087 magnetization 0.0648520
free energy = -0.112333643809E+03 energy without entropy= -0.112339441715E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.0325 2 -59.0278 3 -58.9119 4 -59.7063 5 -59.5870
6 -59.7764 7 -42.8340 8 -42.3578 9 -42.3349 10 -41.9567
11 -42.0219 12 -41.9439 13 -41.8695 14 -41.7975 15 -41.9023
16 -42.0194 17 -42.0669 18 -42.0174 19 -80.5222 20 -80.4850
21 -80.6104
E-fermi : -4.3738 XC(G=0): -0.2845 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.6530 1.00000
2 -25.0665 1.00000
3 -24.9927 1.00000
4 -18.9773 1.00000
5 -17.3192 1.00000
6 -16.8394 1.00000
7 -16.5663 1.00000
8 -14.1514 1.00000
9 -13.2365 1.00000
10 -12.0168 1.00000
11 -11.7423 1.00000
12 -11.2839 1.00000
13 -11.1515 1.00000
14 -10.9350 1.00000
15 -10.8557 1.00000
16 -10.7245 1.00000
17 -10.5916 1.00000
18 -10.4719 1.00000
19 -10.3675 1.00000
20 -8.4066 1.00000
21 -7.7017 1.00000
22 -7.4403 1.00000
23 -7.3283 1.00000
24 -7.0422 1.00000
25 -6.8681 1.00000
26 -6.5151 1.00000
27 -5.4584 1.00000
28 -4.5421 1.00000
29 -1.1104 -0.00000
30 -0.5976 -0.00000
31 -0.3320 -0.00000
32 -0.3158 -0.00000
33 -0.0850 -0.00000
34 0.0178 -0.00000
35 0.0743 -0.00000
36 0.1608 -0.00000
37 0.1945 -0.00000
38 0.2164 -0.00000
39 0.2882 -0.00000
40 0.3171 -0.00000
41 0.3407 -0.00000
42 0.3901 -0.00000
43 0.4082 -0.00000
44 0.4859 -0.00000
45 0.5104 -0.00000
46 0.5151 -0.00000
47 0.5562 -0.00000
48 0.5786 -0.00000
49 0.5892 -0.00000
50 0.6282 -0.00000
51 0.6617 -0.00000
52 0.6799 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5388 1.00000
2 -24.9500 1.00000
3 -24.8862 1.00000
4 -18.5794 1.00000
5 -17.2826 1.00000
6 -16.8093 1.00000
7 -16.5387 1.00000
8 -13.6743 1.00000
9 -13.1152 1.00000
10 -11.9461 1.00000
11 -11.6717 1.00000
12 -11.0540 1.00000
13 -10.9683 1.00000
14 -10.9026 1.00000
15 -10.8150 1.00000
16 -10.7056 1.00000
17 -10.5667 1.00000
18 -10.3422 1.00000
19 -10.1531 1.00000
20 -8.1168 1.00000
21 -7.6155 1.00000
22 -7.2969 1.00000
23 -7.2340 1.00000
24 -6.8401 1.00000
25 -6.7671 1.00000
26 -6.4502 1.00000
27 -2.9412 -0.00000
28 -2.8507 -0.00000
29 -0.8258 -0.00000
30 -0.5132 -0.00000
31 -0.2261 -0.00000
32 -0.2040 -0.00000
33 -0.0401 -0.00000
34 0.1100 -0.00000
35 0.1675 -0.00000
36 0.1858 -0.00000
37 0.2725 -0.00000
38 0.2915 -0.00000
39 0.3404 -0.00000
40 0.3720 -0.00000
41 0.4281 -0.00000
42 0.4443 -0.00000
43 0.4753 -0.00000
44 0.5163 -0.00000
45 0.5419 -0.00000
46 0.5683 -0.00000
47 0.5885 -0.00000
48 0.6210 -0.00000
49 0.6384 -0.00000
50 0.6721 -0.00000
51 0.6888 -0.00000
52 0.7148 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.690 27.478 0.000 0.003 0.001 0.000 0.006 0.002
27.478 38.352 0.000 0.005 0.001 0.000 0.008 0.002
0.000 0.000 4.367 0.002 -0.000 8.148 0.004 -0.001
0.003 0.005 0.002 4.370 -0.000 0.004 8.152 -0.001
0.001 0.001 -0.000 -0.000 4.366 -0.001 -0.001 8.146
0.000 0.000 8.148 0.004 -0.001 15.210 0.007 -0.001
0.006 0.008 0.004 8.152 -0.001 0.007 15.219 -0.001
0.002 0.002 -0.001 -0.001 8.146 -0.001 -0.001 15.207
pseudopotential strength for first ion, spin component: 2
19.620 27.381 -0.011 -0.019 0.000 -0.020 -0.035 0.000
27.381 38.218 -0.015 -0.026 0.000 -0.028 -0.048 0.000
-0.011 -0.015 4.341 -0.005 -0.001 8.098 -0.010 -0.002
-0.019 -0.026 -0.005 4.333 -0.001 -0.010 8.084 -0.001
0.000 0.000 -0.001 -0.001 4.342 -0.002 -0.001 8.102
-0.020 -0.028 8.098 -0.010 -0.002 15.119 -0.018 -0.003
-0.035 -0.048 -0.010 8.084 -0.001 -0.018 15.092 -0.002
0.000 0.000 -0.002 -0.001 8.102 -0.003 -0.002 15.125
total augmentation occupancy for first ion, spin component: 1
10.224 -5.340 -1.456 -2.635 0.115 0.527 0.948 -0.050
-5.340 3.115 0.988 1.764 -0.088 -0.315 -0.558 0.035
-1.456 0.988 5.199 -1.070 -0.234 -1.674 0.438 0.106
-2.635 1.764 -1.070 3.312 -0.274 0.437 -0.908 0.101
0.115 -0.088 -0.234 -0.274 5.364 0.106 0.101 -1.732
0.527 -0.315 -1.674 0.437 0.106 0.568 -0.160 -0.042
0.948 -0.558 0.438 -0.908 0.101 -0.160 0.286 -0.037
-0.050 0.035 0.106 0.101 -1.732 -0.042 -0.037 0.585
total augmentation occupancy for first ion, spin component: 2
0.600 -0.402 -0.011 -0.035 -0.008 -0.012 -0.019 0.002
-0.402 0.369 0.142 0.287 0.012 -0.007 -0.015 -0.002
-0.011 0.142 0.234 0.234 0.005 -0.054 -0.007 0.001
-0.035 0.287 0.234 0.565 0.007 -0.008 -0.061 0.002
-0.008 0.012 0.005 0.007 0.113 0.001 0.001 -0.047
-0.012 -0.007 -0.054 -0.008 0.001 0.018 -0.004 -0.001
-0.019 -0.015 -0.007 -0.061 0.001 -0.004 0.010 -0.001
0.002 -0.002 0.001 0.002 -0.047 -0.001 -0.001 0.018
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1612.94675 1405.13782 244.16696 179.87080 -432.47339 -294.86381
Hartree 2115.02555 1951.24925 1105.11519 101.99328 -341.01917 -235.41737
E(xc) -214.37099 -214.26495 -215.08407 0.33098 -0.06471 0.06587
Local -4282.70087 -3913.01034 -1934.18150 -272.91513 767.55612 525.94592
n-local -86.43097 -90.51121 -95.36231 0.92296 -1.94409 -3.84257
augment 13.39841 14.29328 15.89834 -0.24217 0.49201 1.12386
Kinetic 838.30789 843.04865 875.21247 -9.88399 7.38928 6.81378
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.8800825 -3.1133686 -3.2907704 0.0767235 -0.0639484 -0.1743289
in kB -0.3845336 -0.4156807 -0.4393665 0.0102437 -0.0085381 -0.0232755
external PRESSURE = -0.4131936 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.241E+02 -.471E+02 -.134E+03 0.240E+02 0.478E+02 0.135E+03 0.167E+00 -.727E+00 -.427E+00 0.141E-02 -.203E-02 -.265E-02
0.480E+02 0.115E+03 0.108E+02 -.479E+02 -.118E+03 -.944E+01 -.110E+00 0.284E+01 -.136E+01 -.160E-02 -.188E-02 -.473E-03
-.295E+02 -.791E+02 -.281E+02 0.300E+02 0.806E+02 0.283E+02 -.573E+00 -.151E+01 -.232E+00 0.127E-02 0.171E-02 0.145E-02
0.158E+03 0.109E+03 -.772E+02 -.164E+03 -.111E+03 0.792E+02 0.611E+01 0.215E+01 -.207E+01 0.321E-02 -.134E-02 -.562E-03
-.168E+03 -.111E+03 0.671E+02 0.172E+03 0.116E+03 -.698E+02 -.400E+01 -.491E+01 0.272E+01 -.442E-02 -.772E-03 -.155E-02
0.146E+03 -.149E+03 -.159E+02 -.151E+03 0.153E+03 0.174E+02 0.499E+01 -.441E+01 -.153E+01 0.264E-02 0.291E-02 0.106E-02
0.344E+02 0.249E+02 0.391E+02 -.378E+02 -.270E+02 -.434E+02 0.340E+01 0.209E+01 0.423E+01 -.155E-03 -.343E-04 0.326E-04
0.573E+01 -.521E+02 0.263E+02 -.639E+01 0.567E+02 -.292E+02 0.650E+00 -.459E+01 0.287E+01 0.164E-03 0.287E-03 0.481E-04
-.303E+02 -.956E+01 -.466E+02 0.334E+02 0.992E+01 0.513E+02 -.319E+01 -.359E+00 -.461E+01 0.174E-04 0.862E-04 -.157E-04
0.161E+02 0.759E+02 -.274E+02 -.159E+02 -.813E+02 0.290E+02 -.123E+00 0.546E+01 -.161E+01 0.550E-03 -.844E-03 0.484E-03
0.388E+02 -.163E+02 -.656E+02 -.404E+02 0.193E+02 0.700E+02 0.158E+01 -.303E+01 -.438E+01 0.197E-03 0.152E-04 0.314E-03
0.659E+02 0.153E+02 0.370E+02 -.696E+02 -.147E+02 -.411E+02 0.379E+01 -.550E+00 0.407E+01 0.318E-03 -.739E-03 -.678E-03
-.799E+02 0.117E+02 0.197E+02 0.851E+02 -.137E+02 -.207E+02 -.521E+01 0.206E+01 0.105E+01 0.249E-03 -.384E-03 0.993E-05
-.518E+01 -.373E+02 0.678E+02 0.303E+01 0.393E+02 -.725E+02 0.215E+01 -.208E+01 0.477E+01 0.498E-04 0.120E-03 -.419E-03
-.333E+02 -.622E+02 -.360E+02 0.338E+02 0.663E+02 0.397E+02 -.482E+00 -.414E+01 -.369E+01 -.145E-02 0.741E-04 0.338E-03
0.775E+02 0.625E+01 0.591E+01 -.825E+02 -.873E+01 -.632E+01 0.499E+01 0.248E+01 0.406E+00 0.246E-03 0.602E-03 0.302E-03
0.129E+02 -.459E+02 -.628E+02 -.122E+02 0.478E+02 0.680E+02 -.646E+00 -.190E+01 -.521E+01 0.605E-03 0.156E-03 -.665E-03
0.172E+02 -.690E+02 0.398E+02 -.172E+02 0.734E+02 -.433E+02 -.742E-01 -.442E+01 0.352E+01 0.352E-03 -.105E-03 0.920E-03
-.757E+02 0.196E+03 -.218E+02 0.101E+03 -.218E+03 0.120E+02 -.253E+02 0.218E+02 0.982E+01 0.140E-01 -.342E-02 -.206E-03
-.168E+03 0.143E+03 0.394E+01 0.177E+03 -.177E+03 -.448E+01 -.870E+01 0.344E+02 0.591E+00 -.136E-01 -.172E-01 -.339E-01
0.250E+02 -.657E+02 0.159E+03 -.136E+02 0.598E+02 -.189E+03 -.115E+02 0.597E+01 0.300E+02 -.330E-02 -.178E-02 -.370E-03
-----------------------------------------------------------------------------------------------
0.320E+02 -.466E+02 -.389E+02 -.284E-13 0.284E-13 0.284E-13 -.320E+02 0.467E+02 0.389E+02 0.753E-03 -.246E-01 -.365E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.42655 9.64928 10.83325 -0.010711 0.007482 0.004419
23.60239 9.88878 9.29727 0.044923 0.048725 0.033915
24.16036 11.01481 9.66588 -0.017660 -0.040476 -0.013925
4.57299 7.75203 11.45792 -0.013102 0.008900 -0.001750
8.70977 10.50421 9.66086 0.001264 0.019579 -0.011199
4.47732 11.49925 10.19779 -0.005905 0.012821 -0.004159
22.96768 9.51244 8.50031 -0.027700 -0.015462 -0.028792
24.03290 11.94535 9.09064 -0.004451 0.002204 -0.006668
24.78321 11.09250 10.56369 0.002578 0.000776 0.009887
4.59712 6.69861 11.76863 0.001931 -0.014117 0.000349
4.26645 8.36454 12.32329 -0.002256 -0.002309 0.005028
3.82644 7.86799 10.65481 -0.004653 0.003611 0.000868
9.71328 10.10606 9.45976 0.015255 -0.008979 -0.006176
8.28735 10.91107 8.72816 0.002095 0.000052 0.001417
8.79512 11.32062 10.39795 0.011668 -0.003782 -0.000060
3.49535 11.00431 10.12078 0.006181 0.001353 -0.003874
4.61166 11.86608 11.22972 -0.010644 -0.002089 -0.017019
4.49378 12.35934 9.51166 0.000084 -0.017821 0.010573
5.87565 8.09964 10.99108 0.004525 0.008382 0.005178
7.90910 9.42748 10.15298 0.009702 -0.009415 0.013198
5.52095 10.60168 9.81455 -0.003125 0.000564 0.008790
-----------------------------------------------------------------------------------
total drift: -0.005366 0.009873 0.012507
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.3336438093 eV
energy without entropy= -112.3394417147 energy(sigma->0) = -112.33557644
d Force = 0.7132056E-04[ 0.564E-04, 0.863E-04] d Energy = 0.7582221E-04-0.450E-05
d Force = 0.7303727E-01[ 0.734E-01, 0.726E-01] d Ewald = 0.7303719E-01 0.766E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 215( 1) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.8390987E-04 (-0.7215619E-02)
number of electron 54.0000017 magnetization 1.9999994
augmentation part 2.4467585 magnetization 0.0648514
free energy = -0.112333558147E+03 energy without entropy= -0.112339356052E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 215( 2) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.1190298E-03 (-0.1576050E-03)
number of electron 54.0000017 magnetization 1.9999993
augmentation part 2.4464986 magnetization 0.0648959
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9017
0.9017
free energy = -0.112333677177E+03 energy without entropy= -0.112339475082E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 215( 3) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) : 0.1572422E-05 (-0.3331953E-05)
number of electron 54.0000017 magnetization 1.9999993
augmentation part 2.4464986 magnetization 0.0648959
free energy = -0.112333675604E+03 energy without entropy= -0.112339473510E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.0328 2 -59.0265 3 -58.9112 4 -59.7053 5 -59.5875
6 -59.7769 7 -42.8324 8 -42.3581 9 -42.3342 10 -41.9622
11 -42.0214 12 -41.9438 13 -41.8769 14 -41.7950 15 -41.9071
16 -42.0212 17 -42.0642 18 -42.0100 19 -80.5198 20 -80.4866
21 -80.6072
E-fermi : -4.3731 XC(G=0): -0.2857 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.6508 1.00000
2 -25.0623 1.00000
3 -24.9939 1.00000
4 -18.9806 1.00000
5 -17.3194 1.00000
6 -16.8372 1.00000
7 -16.5688 1.00000
8 -14.1493 1.00000
9 -13.2351 1.00000
10 -12.0137 1.00000
11 -11.7440 1.00000
12 -11.2849 1.00000
13 -11.1502 1.00000
14 -10.9335 1.00000
15 -10.8569 1.00000
16 -10.7242 1.00000
17 -10.5909 1.00000
18 -10.4742 1.00000
19 -10.3709 1.00000
20 -8.4066 1.00000
21 -7.7012 1.00000
22 -7.4386 1.00000
23 -7.3285 1.00000
24 -7.0445 1.00000
25 -6.8669 1.00000
26 -6.5140 1.00000
27 -5.4544 1.00000
28 -4.5415 1.00000
29 -1.1068 -0.00000
30 -0.5961 -0.00000
31 -0.3321 -0.00000
32 -0.3120 -0.00000
33 -0.0845 -0.00000
34 0.0191 -0.00000
35 0.0743 -0.00000
36 0.1641 -0.00000
37 0.1929 -0.00000
38 0.2153 -0.00000
39 0.2910 -0.00000
40 0.3202 -0.00000
41 0.3433 -0.00000
42 0.3948 -0.00000
43 0.4095 -0.00000
44 0.4830 -0.00000
45 0.5116 -0.00000
46 0.5138 -0.00000
47 0.5638 -0.00000
48 0.5795 -0.00000
49 0.5971 -0.00000
50 0.6233 -0.00000
51 0.6632 -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 -25.5367 1.00000
2 -24.9458 1.00000
3 -24.8872 1.00000
4 -18.5826 1.00000
5 -17.2827 1.00000
6 -16.8071 1.00000
7 -16.5411 1.00000
8 -13.6722 1.00000
9 -13.1138 1.00000
10 -11.9429 1.00000
11 -11.6733 1.00000
12 -11.0527 1.00000
13 -10.9693 1.00000
14 -10.9010 1.00000
15 -10.8166 1.00000
16 -10.7053 1.00000
17 -10.5658 1.00000
18 -10.3457 1.00000
19 -10.1548 1.00000
20 -8.1165 1.00000
21 -7.6149 1.00000
22 -7.2951 1.00000
23 -7.2340 1.00000
24 -6.8425 1.00000
25 -6.7656 1.00000
26 -6.4491 1.00000
27 -2.9387 -0.00000
28 -2.8506 -0.00000
29 -0.8225 -0.00000
30 -0.5151 -0.00000
31 -0.2282 -0.00000
32 -0.2082 -0.00000
33 -0.0423 -0.00000
34 0.1069 -0.00000
35 0.1702 -0.00000
36 0.1802 -0.00000
37 0.2686 -0.00000
38 0.2940 -0.00000
39 0.3339 -0.00000
40 0.3690 -0.00000
41 0.4212 -0.00000
42 0.4401 -0.00000
43 0.4715 -0.00000
44 0.5128 -0.00000
45 0.5397 -0.00000
46 0.5633 -0.00000
47 0.5821 -0.00000
48 0.6230 -0.00000
49 0.6331 -0.00000
50 0.6700 -0.00000
51 0.6891 -0.00000
52 0.7078 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.690 27.478 0.000 0.003 0.001 0.000 0.006 0.002
27.478 38.352 0.000 0.005 0.001 0.000 0.008 0.002
0.000 0.000 4.367 0.002 -0.000 8.147 0.004 -0.001
0.003 0.005 0.002 4.370 -0.000 0.004 8.152 -0.001
0.001 0.001 -0.000 -0.000 4.366 -0.001 -0.001 8.146
0.000 0.000 8.147 0.004 -0.001 15.210 0.007 -0.001
0.006 0.008 0.004 8.152 -0.001 0.007 15.219 -0.001
0.002 0.002 -0.001 -0.001 8.146 -0.001 -0.001 15.207
pseudopotential strength for first ion, spin component: 2
19.620 27.381 -0.011 -0.019 0.000 -0.020 -0.035 0.000
27.381 38.218 -0.015 -0.026 0.000 -0.028 -0.048 0.000
-0.011 -0.015 4.341 -0.005 -0.001 8.098 -0.010 -0.002
-0.019 -0.026 -0.005 4.333 -0.001 -0.010 8.084 -0.001
0.000 0.000 -0.001 -0.001 4.342 -0.002 -0.001 8.101
-0.020 -0.028 8.098 -0.010 -0.002 15.119 -0.017 -0.003
-0.035 -0.048 -0.010 8.084 -0.001 -0.017 15.092 -0.002
0.000 0.000 -0.002 -0.001 8.101 -0.003 -0.002 15.125
total augmentation occupancy for first ion, spin component: 1
10.220 -5.338 -1.456 -2.634 0.121 0.527 0.948 -0.053
-5.338 3.114 0.988 1.764 -0.092 -0.315 -0.558 0.037
-1.456 0.988 5.193 -1.067 -0.230 -1.671 0.437 0.105
-2.634 1.764 -1.067 3.309 -0.274 0.436 -0.907 0.101
0.121 -0.092 -0.230 -0.274 5.367 0.104 0.100 -1.733
0.527 -0.315 -1.671 0.436 0.104 0.567 -0.160 -0.042
0.948 -0.558 0.437 -0.907 0.100 -0.160 0.286 -0.037
-0.053 0.037 0.105 0.101 -1.733 -0.042 -0.037 0.585
total augmentation occupancy for first ion, spin component: 2
0.600 -0.402 -0.011 -0.035 -0.008 -0.012 -0.019 0.002
-0.402 0.369 0.142 0.287 0.012 -0.007 -0.015 -0.002
-0.011 0.142 0.234 0.234 0.005 -0.054 -0.007 0.001
-0.035 0.287 0.234 0.566 0.007 -0.008 -0.061 0.002
-0.008 0.012 0.005 0.007 0.113 0.001 0.001 -0.047
-0.012 -0.007 -0.054 -0.008 0.001 0.017 -0.004 -0.001
-0.019 -0.015 -0.007 -0.061 0.001 -0.004 0.010 -0.001
0.002 -0.002 0.001 0.002 -0.047 -0.001 -0.001 0.018
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1613.65693 1404.27591 244.17020 180.30860 -432.57557 -294.42254
Hartree 2115.45636 1950.69631 1105.10608 102.21823 -341.16116 -235.03675
E(xc) -214.37242 -214.26768 -215.08533 0.33107 -0.06515 0.06637
Local -4283.80269 -3911.61462 -1934.18085 -273.55375 767.81799 525.11511
n-local -86.42580 -90.53706 -95.36147 0.92877 -1.94299 -3.84500
augment 13.39554 14.29776 15.89683 -0.24306 0.49249 1.12461
Kinetic 838.27047 843.13723 875.19843 -9.89509 7.38916 6.80750
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.8774606 -3.0680104 -3.3119595 0.0947684 -0.0452423 -0.1907061
in kB -0.3841835 -0.4096247 -0.4421955 0.0126530 -0.0060405 -0.0254621
external PRESSURE = -0.4120013 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.241E+02 -.470E+02 -.134E+03 0.239E+02 0.478E+02 0.135E+03 0.160E+00 -.735E+00 -.434E+00 0.224E-02 -.362E-02 -.441E-02
0.481E+02 0.115E+03 0.109E+02 -.479E+02 -.118E+03 -.954E+01 -.118E+00 0.283E+01 -.137E+01 -.285E-02 -.326E-02 -.660E-03
-.295E+02 -.792E+02 -.282E+02 0.301E+02 0.807E+02 0.284E+02 -.569E+00 -.150E+01 -.232E+00 0.230E-02 0.304E-02 0.274E-02
0.158E+03 0.109E+03 -.772E+02 -.164E+03 -.111E+03 0.792E+02 0.611E+01 0.216E+01 -.207E+01 0.572E-02 -.227E-02 -.110E-02
-.168E+03 -.111E+03 0.673E+02 0.172E+03 0.116E+03 -.700E+02 -.401E+01 -.491E+01 0.273E+01 -.751E-02 -.887E-03 -.204E-02
0.146E+03 -.149E+03 -.158E+02 -.151E+03 0.153E+03 0.174E+02 0.500E+01 -.440E+01 -.153E+01 0.439E-02 0.554E-02 0.240E-02
0.344E+02 0.249E+02 0.391E+02 -.378E+02 -.270E+02 -.433E+02 0.340E+01 0.210E+01 0.423E+01 -.275E-03 -.334E-04 0.961E-04
0.575E+01 -.521E+02 0.263E+02 -.640E+01 0.567E+02 -.292E+02 0.652E+00 -.459E+01 0.287E+01 0.298E-03 0.498E-03 0.110E-03
-.303E+02 -.957E+01 -.466E+02 0.334E+02 0.994E+01 0.513E+02 -.318E+01 -.361E+00 -.461E+01 -.363E-06 0.138E-03 -.555E-04
0.160E+02 0.759E+02 -.274E+02 -.159E+02 -.814E+02 0.290E+02 -.126E+00 0.547E+01 -.161E+01 0.936E-03 -.148E-02 0.881E-03
0.387E+02 -.162E+02 -.656E+02 -.403E+02 0.193E+02 0.700E+02 0.158E+01 -.303E+01 -.438E+01 0.322E-03 0.362E-04 0.552E-03
0.659E+02 0.152E+02 0.370E+02 -.697E+02 -.147E+02 -.411E+02 0.379E+01 -.557E+00 0.407E+01 0.566E-03 -.133E-02 -.117E-02
-.799E+02 0.117E+02 0.198E+02 0.851E+02 -.138E+02 -.209E+02 -.521E+01 0.207E+01 0.106E+01 0.544E-03 -.591E-03 0.139E-03
-.509E+01 -.372E+02 0.678E+02 0.294E+01 0.393E+02 -.725E+02 0.216E+01 -.207E+01 0.476E+01 0.150E-03 0.365E-03 -.693E-03
-.334E+02 -.622E+02 -.360E+02 0.339E+02 0.664E+02 0.397E+02 -.488E+00 -.415E+01 -.369E+01 -.258E-02 0.192E-03 0.710E-03
0.775E+02 0.627E+01 0.595E+01 -.825E+02 -.876E+01 -.637E+01 0.500E+01 0.248E+01 0.409E+00 0.198E-03 0.104E-02 0.611E-03
0.129E+02 -.459E+02 -.627E+02 -.123E+02 0.478E+02 0.679E+02 -.644E+00 -.190E+01 -.520E+01 0.108E-02 0.390E-03 -.957E-03
0.172E+02 -.689E+02 0.398E+02 -.171E+02 0.733E+02 -.433E+02 -.769E-01 -.441E+01 0.352E+01 0.569E-03 0.549E-04 0.162E-02
-.756E+02 0.196E+03 -.216E+02 0.101E+03 -.218E+03 0.117E+02 -.253E+02 0.218E+02 0.986E+01 0.242E-01 -.592E-02 0.635E-04
-.168E+03 0.143E+03 0.332E+01 0.177E+03 -.177E+03 -.376E+01 -.872E+01 0.344E+02 0.505E+00 -.247E-01 -.308E-01 -.613E-01
0.249E+02 -.658E+02 0.159E+03 -.134E+02 0.599E+02 -.189E+03 -.115E+02 0.595E+01 0.300E+02 -.601E-02 -.399E-02 0.898E-04
-----------------------------------------------------------------------------------------------
0.320E+02 -.466E+02 -.388E+02 0.000E+00 0.711E-13 0.284E-13 -.320E+02 0.466E+02 0.388E+02 -.472E-03 -.429E-01 -.624E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.42704 9.64951 10.83422 -0.027407 0.009087 0.002431
23.60259 9.88920 9.29702 0.026036 0.011362 0.022366
24.16026 11.01458 9.66585 -0.002426 -0.012245 -0.002693
4.57253 7.75209 11.45794 -0.011785 0.033688 -0.006765
8.71078 10.50413 9.66118 -0.026048 0.021211 -0.027343
4.47673 11.49879 10.19774 0.010514 0.030450 -0.016784
22.96770 9.51216 8.50028 -0.022951 -0.011505 -0.023957
24.03252 11.94491 9.09054 -0.003362 0.007920 -0.007236
24.78316 11.09253 10.56375 0.000831 0.000371 0.007087
4.59705 6.69901 11.76750 -0.001034 -0.032117 0.006850
4.26674 8.36452 12.32362 -0.004180 -0.005530 0.006901
3.82582 7.86936 10.65517 -0.005882 0.000910 0.001277
9.71308 10.10543 9.45839 0.031508 -0.015741 -0.008485
8.28611 10.91001 8.72879 0.008892 0.000771 0.007384
8.79745 11.32077 10.39710 0.014575 0.007921 0.009056
3.49502 11.00355 10.12011 0.006559 -0.000458 -0.003225
4.61065 11.86608 11.22992 -0.011933 -0.005781 -0.027121
4.49359 12.35913 9.51068 -0.002717 -0.034694 0.028114
5.87492 8.09998 10.99089 0.018980 0.012728 0.002256
7.91022 9.42857 10.15560 0.008737 -0.021380 0.011552
5.52146 10.60175 9.81469 -0.006907 0.003031 0.018335
-----------------------------------------------------------------------------------
total drift: -0.007171 0.008691 0.008834
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.3336756044 eV
energy without entropy= -112.3394735097 energy(sigma->0) = -112.33560824
d Force = 0.3992746E-04[-0.329E-04, 0.113E-03] d Energy = 0.3179503E-04 0.813E-05
d Force = 0.1484927E+00[ 0.150E+00, 0.147E+00] d Ewald = 0.1484927E+00 0.585E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 216( 1) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.6840942E-04 (-0.4403051E-03)
number of electron 54.0000017 magnetization 1.9999993
augmentation part 2.4466430 magnetization 0.0648699
free energy = -0.112333745586E+03 energy without entropy= -0.112339543492E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 216( 2) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.9931274E-05 (-0.8576546E-05)
number of electron 54.0000017 magnetization 1.9999993
augmentation part 2.4466430 magnetization 0.0648699
free energy = -0.112333755517E+03 energy without entropy= -0.112339553423E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.0329 2 -59.0258 3 -58.9110 4 -59.7037 5 -59.5863
6 -59.7783 7 -42.8277 8 -42.3570 9 -42.3335 10 -41.9590
11 -42.0214 12 -41.9439 13 -41.8734 14 -41.7986 15 -41.9071
16 -42.0194 17 -42.0656 18 -42.0138 19 -80.5206 20 -80.4858
21 -80.6068
E-fermi : -4.3727 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 -25.6500 1.00000
2 -25.0617 1.00000
3 -24.9926 1.00000
4 -18.9823 1.00000
5 -17.3192 1.00000
6 -16.8378 1.00000
7 -16.5683 1.00000
8 -14.1464 1.00000
9 -13.2347 1.00000
10 -12.0134 1.00000
11 -11.7434 1.00000
12 -11.2848 1.00000
13 -11.1501 1.00000
14 -10.9337 1.00000
15 -10.8560 1.00000
16 -10.7236 1.00000
17 -10.5918 1.00000
18 -10.4740 1.00000
19 -10.3695 1.00000
20 -8.4068 1.00000
21 -7.7010 1.00000
22 -7.4388 1.00000
23 -7.3288 1.00000
24 -7.0458 1.00000
25 -6.8669 1.00000
26 -6.5141 1.00000
27 -5.4529 1.00000
28 -4.5411 1.00000
29 -1.1046 -0.00000
30 -0.5956 -0.00000
31 -0.3329 -0.00000
32 -0.3128 -0.00000
33 -0.0844 -0.00000
34 0.0198 -0.00000
35 0.0730 -0.00000
36 0.1677 -0.00000
37 0.1928 -0.00000
38 0.2154 -0.00000
39 0.2916 -0.00000
40 0.3234 -0.00000
41 0.3454 -0.00000
42 0.3995 -0.00000
43 0.4103 -0.00000
44 0.4834 -0.00000
45 0.5115 -0.00000
46 0.5128 -0.00000
47 0.5694 -0.00000
48 0.5833 -0.00000
49 0.6040 -0.00000
50 0.6216 -0.00000
51 0.6668 -0.00000
52 0.6806 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5359 1.00000
2 -24.9452 1.00000
3 -24.8860 1.00000
4 -18.5843 1.00000
5 -17.2826 1.00000
6 -16.8077 1.00000
7 -16.5406 1.00000
8 -13.6693 1.00000
9 -13.1133 1.00000
10 -11.9426 1.00000
11 -11.6727 1.00000
12 -11.0527 1.00000
13 -10.9691 1.00000
14 -10.9014 1.00000
15 -10.8156 1.00000
16 -10.7047 1.00000
17 -10.5668 1.00000
18 -10.3443 1.00000
19 -10.1542 1.00000
20 -8.1166 1.00000
21 -7.6148 1.00000
22 -7.2952 1.00000
23 -7.2345 1.00000
24 -6.8438 1.00000
25 -6.7656 1.00000
26 -6.4493 1.00000
27 -2.9382 -0.00000
28 -2.8501 -0.00000
29 -0.8204 -0.00000
30 -0.5147 -0.00000
31 -0.2270 -0.00000
32 -0.2067 -0.00000
33 -0.0422 -0.00000
34 0.1075 -0.00000
35 0.1737 -0.00000
36 0.1803 -0.00000
37 0.2683 -0.00000
38 0.2969 -0.00000
39 0.3341 -0.00000
40 0.3688 -0.00000
41 0.4214 -0.00000
42 0.4396 -0.00000
43 0.4724 -0.00000
44 0.5150 -0.00000
45 0.5426 -0.00000
46 0.5647 -0.00000
47 0.5815 -0.00000
48 0.6248 -0.00000
49 0.6337 -0.00000
50 0.6725 -0.00000
51 0.6928 -0.00000
52 0.7086 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.690 27.478 0.000 0.003 0.001 0.000 0.006 0.002
27.478 38.352 0.000 0.005 0.001 0.000 0.008 0.002
0.000 0.000 4.367 0.002 -0.000 8.147 0.004 -0.001
0.003 0.005 0.002 4.370 -0.000 0.004 8.152 -0.001
0.001 0.001 -0.000 -0.000 4.366 -0.001 -0.001 8.146
0.000 0.000 8.147 0.004 -0.001 15.210 0.007 -0.001
0.006 0.008 0.004 8.152 -0.001 0.007 15.219 -0.001
0.002 0.002 -0.001 -0.001 8.146 -0.001 -0.001 15.207
pseudopotential strength for first ion, spin component: 2
19.620 27.381 -0.011 -0.019 0.000 -0.020 -0.035 0.000
27.381 38.218 -0.015 -0.026 0.000 -0.028 -0.048 0.000
-0.011 -0.015 4.341 -0.005 -0.001 8.098 -0.010 -0.002
-0.019 -0.026 -0.005 4.333 -0.001 -0.010 8.084 -0.001
0.000 0.000 -0.001 -0.001 4.342 -0.002 -0.001 8.101
-0.020 -0.028 8.098 -0.010 -0.002 15.119 -0.017 -0.003
-0.035 -0.048 -0.010 8.084 -0.001 -0.017 15.092 -0.002
0.000 0.000 -0.002 -0.001 8.101 -0.003 -0.002 15.125
total augmentation occupancy for first ion, spin component: 1
10.222 -5.339 -1.457 -2.631 0.119 0.527 0.946 -0.052
-5.339 3.114 0.989 1.762 -0.091 -0.315 -0.557 0.036
-1.457 0.989 5.196 -1.068 -0.229 -1.673 0.437 0.104
-2.631 1.762 -1.068 3.307 -0.271 0.437 -0.906 0.100
0.119 -0.091 -0.229 -0.271 5.370 0.104 0.099 -1.734
0.527 -0.315 -1.673 0.437 0.104 0.567 -0.160 -0.041
0.946 -0.557 0.437 -0.906 0.099 -0.160 0.285 -0.037
-0.052 0.036 0.104 0.100 -1.734 -0.041 -0.037 0.586
total augmentation occupancy for first ion, spin component: 2
0.600 -0.402 -0.011 -0.035 -0.008 -0.012 -0.019 0.002
-0.402 0.370 0.142 0.287 0.012 -0.007 -0.015 -0.002
-0.011 0.142 0.234 0.234 0.005 -0.054 -0.007 0.001
-0.035 0.287 0.234 0.565 0.007 -0.008 -0.061 0.002
-0.008 0.012 0.005 0.007 0.113 0.001 0.001 -0.047
-0.012 -0.007 -0.054 -0.008 0.001 0.018 -0.004 -0.001
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0.002 -0.002 0.001 0.002 -0.047 -0.001 -0.001 0.018
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1613.68741 1404.19245 244.17441 180.29638 -432.65237 -294.25903
Hartree 2115.52911 1950.61662 1105.08931 102.20758 -341.21011 -234.94724
E(xc) -214.37213 -214.26752 -215.08491 0.33087 -0.06516 0.06653
Local -4283.91575 -3911.44312 -1934.15637 -273.52924 767.93830 524.87255
n-local -86.42366 -90.53390 -95.35850 0.92761 -1.94392 -3.84133
augment 13.39580 14.29817 15.89713 -0.24266 0.49296 1.12420
Kinetic 838.26807 843.14456 875.19044 -9.88559 7.39506 6.79673
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.8870222 -3.0485820 -3.3043257 0.1049444 -0.0452301 -0.1876011
in kB -0.3854601 -0.4070308 -0.4411763 0.0140116 -0.0060389 -0.0250475
external PRESSURE = -0.4112224 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.241E+02 -.470E+02 -.134E+03 0.239E+02 0.478E+02 0.135E+03 0.169E+00 -.732E+00 -.434E+00 0.138E-02 -.398E-03 -.294E-02
0.481E+02 0.116E+03 0.110E+02 -.480E+02 -.118E+03 -.960E+01 -.124E+00 0.283E+01 -.137E+01 -.526E-02 -.437E-02 -.430E-02
-.295E+02 -.792E+02 -.282E+02 0.301E+02 0.807E+02 0.285E+02 -.565E+00 -.149E+01 -.230E+00 0.157E-02 0.486E-02 0.119E-02
0.158E+03 0.109E+03 -.771E+02 -.164E+03 -.111E+03 0.792E+02 0.611E+01 0.216E+01 -.207E+01 0.163E-02 -.469E-02 0.364E-03
-.168E+03 -.111E+03 0.673E+02 0.172E+03 0.116E+03 -.701E+02 -.401E+01 -.491E+01 0.273E+01 -.220E-03 -.226E-02 0.304E-03
0.146E+03 -.149E+03 -.158E+02 -.151E+03 0.153E+03 0.173E+02 0.500E+01 -.440E+01 -.153E+01 0.939E-03 -.152E-02 0.155E-02
0.344E+02 0.249E+02 0.391E+02 -.378E+02 -.270E+02 -.433E+02 0.339E+01 0.209E+01 0.422E+01 0.900E-04 0.243E-03 0.340E-03
0.575E+01 -.521E+02 0.263E+02 -.640E+01 0.567E+02 -.292E+02 0.652E+00 -.459E+01 0.287E+01 0.146E-03 0.427E-03 0.474E-04
-.303E+02 -.958E+01 -.466E+02 0.334E+02 0.994E+01 0.512E+02 -.318E+01 -.361E+00 -.461E+01 0.213E-03 0.357E-03 0.220E-03
0.160E+02 0.759E+02 -.273E+02 -.159E+02 -.814E+02 0.289E+02 -.127E+00 0.547E+01 -.160E+01 0.318E-03 0.697E-03 -.365E-04
0.387E+02 -.162E+02 -.656E+02 -.403E+02 0.193E+02 0.700E+02 0.158E+01 -.303E+01 -.439E+01 0.242E-03 -.690E-03 -.301E-03
0.659E+02 0.152E+02 0.370E+02 -.697E+02 -.147E+02 -.411E+02 0.379E+01 -.558E+00 0.407E+01 0.719E-03 -.984E-03 0.364E-04
-.798E+02 0.117E+02 0.198E+02 0.851E+02 -.138E+02 -.209E+02 -.521E+01 0.207E+01 0.106E+01 -.796E-03 0.195E-03 0.365E-03
-.507E+01 -.372E+02 0.678E+02 0.291E+01 0.393E+02 -.725E+02 0.217E+01 -.207E+01 0.476E+01 0.340E-03 -.912E-04 -.233E-03
-.334E+02 -.622E+02 -.360E+02 0.339E+02 0.664E+02 0.397E+02 -.492E+00 -.415E+01 -.369E+01 -.923E-03 -.672E-03 -.227E-03
0.775E+02 0.628E+01 0.596E+01 -.825E+02 -.876E+01 -.638E+01 0.499E+01 0.248E+01 0.409E+00 -.431E-03 -.103E-03 0.298E-03
0.129E+02 -.459E+02 -.627E+02 -.123E+02 0.478E+02 0.679E+02 -.642E+00 -.190E+01 -.520E+01 0.507E-03 0.172E-03 0.644E-03
0.172E+02 -.689E+02 0.398E+02 -.171E+02 0.733E+02 -.433E+02 -.770E-01 -.441E+01 0.352E+01 0.242E-03 0.103E-02 -.427E-03
-.756E+02 0.196E+03 -.215E+02 0.101E+03 -.218E+03 0.117E+02 -.253E+02 0.218E+02 0.986E+01 -.151E-02 -.890E-02 0.307E-03
-.168E+03 0.142E+03 0.314E+01 0.177E+03 -.177E+03 -.357E+01 -.873E+01 0.343E+02 0.470E+00 -.103E-01 -.251E-02 -.274E-01
0.249E+02 -.658E+02 0.159E+03 -.134E+02 0.599E+02 -.189E+03 -.115E+02 0.595E+01 0.300E+02 -.365E-05 -.169E-02 -.842E-02
-----------------------------------------------------------------------------------------------
0.320E+02 -.466E+02 -.388E+02 -.711E-14 -.355E-13 0.568E-13 -.320E+02 0.466E+02 0.388E+02 -.111E-01 -.209E-01 -.386E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.42700 9.64961 10.83445 -0.023599 0.009860 0.002997
23.60278 9.88935 9.29709 0.008331 -0.012690 0.005896
24.16022 11.01446 9.66583 0.007627 0.008088 0.003811
4.57235 7.75229 11.45790 -0.006428 0.024635 -0.005216
8.71087 10.50423 9.66110 -0.018831 0.013083 -0.020611
4.47665 11.49886 10.19764 0.009419 0.020476 -0.013874
22.96758 9.51203 8.50014 -0.014029 -0.006261 -0.013370
24.03241 11.94486 9.09048 -0.002809 0.006502 -0.006022
24.78315 11.09255 10.56381 -0.000584 0.000325 0.004505
4.59703 6.69892 11.76728 -0.002091 -0.026767 0.005365
4.26679 8.36449 12.32374 -0.005078 -0.003749 0.008829
3.82565 7.86968 10.65526 -0.007469 0.001437 -0.001305
9.71322 10.10520 9.45803 0.026896 -0.013157 -0.008273
8.28588 10.90977 8.72897 0.006077 0.003624 0.001705
8.79806 11.32085 10.39696 0.013787 0.009444 0.009122
3.49499 11.00338 10.11993 0.008709 0.001182 -0.003434
4.61035 11.86605 11.22981 -0.011505 -0.004797 -0.026761
4.49353 12.35888 9.51061 -0.002407 -0.029489 0.024252
5.87486 8.10012 10.99086 0.015978 0.011964 0.003212
7.91053 9.42870 10.15627 0.006245 -0.018219 0.012072
5.52154 10.60178 9.81483 -0.008237 0.004508 0.017098
-----------------------------------------------------------------------------------
total drift: -0.007400 0.008819 0.012994
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.3337555175 eV
energy without entropy= -112.3395534228 energy(sigma->0) = -112.33568815
d Force = 0.6996570E-04[ 0.582E-04, 0.818E-04] d Energy = 0.7991312E-04-0.995E-05
d Force = 0.4878063E-01[ 0.489E-01, 0.487E-01] d Ewald = 0.4878064E-01-0.703E-08
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000080 1 .order -0.000070 -0.000082 -0.000058
(g-gl).g = 0.445E-03 g.g = 0.762E-03 gl.gl = 0.907E-03
g(Force) = 0.762E-03 g(Stress)= 0.000E+00 ortho =-0.131E-03
gamma = 0.49063
trial = 0.11710
opt step = 0.40613 (harmonic = 0.40613) maximal distance =0.00230860
next E = -112.333817 (d E = -0.00014)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 217( 1) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.3231534E-04 (-0.2791968E-02)
number of electron 54.0000016 magnetization 1.9999993
augmentation part 2.4465283 magnetization 0.0648841
free energy = -0.112333777902E+03 energy without entropy= -0.112339575807E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 217( 2) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.3684559E-04 (-0.6184915E-04)
number of electron 54.0000016 magnetization 1.9999993
augmentation part 2.4463805 magnetization 0.0648947
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8986
0.8986
free energy = -0.112333814747E+03 energy without entropy= -0.112339612652E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 217( 3) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) : 0.7336575E-05 (-0.1529934E-05)
number of electron 54.0000016 magnetization 1.9999993
augmentation part 2.4463805 magnetization 0.0648947
free energy = -0.112333807411E+03 energy without entropy= -0.112339605316E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.0320 2 -59.0245 3 -58.9094 4 -59.7051 5 -59.5868
6 -59.7773 7 -42.8182 8 -42.3552 9 -42.3319 10 -41.9539
11 -42.0237 12 -41.9466 13 -41.8691 14 -41.8045 15 -41.9074
16 -42.0180 17 -42.0669 18 -42.0202 19 -80.5196 20 -80.4843
21 -80.6064
E-fermi : -4.3716 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 -25.6480 1.00000
2 -25.0602 1.00000
3 -24.9898 1.00000
4 -18.9860 1.00000
5 -17.3191 1.00000
6 -16.8388 1.00000
7 -16.5683 1.00000
8 -14.1397 1.00000
9 -13.2336 1.00000
10 -12.0124 1.00000
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12 -11.2847 1.00000
13 -11.1502 1.00000
14 -10.9344 1.00000
15 -10.8543 1.00000
16 -10.7231 1.00000
17 -10.5937 1.00000
18 -10.4737 1.00000
19 -10.3668 1.00000
20 -8.4073 1.00000
21 -7.7006 1.00000
22 -7.4391 1.00000
23 -7.3294 1.00000
24 -7.0488 1.00000
25 -6.8667 1.00000
26 -6.5144 1.00000
27 -5.4495 1.00000
28 -4.5400 1.00000
29 -1.0989 -0.00000
30 -0.5943 -0.00000
31 -0.3331 -0.00000
32 -0.3094 -0.00000
33 -0.0841 -0.00000
34 0.0196 -0.00000
35 0.0757 -0.00000
36 0.1700 -0.00000
37 0.1953 -0.00000
38 0.2187 -0.00000
39 0.2918 -0.00000
40 0.3259 -0.00000
41 0.3465 -0.00000
42 0.4026 -0.00000
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46 0.5122 -0.00000
47 0.5705 -0.00000
48 0.5833 -0.00000
49 0.6067 -0.00000
50 0.6230 -0.00000
51 0.6703 -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 -25.5338 1.00000
2 -24.9437 1.00000
3 -24.8831 1.00000
4 -18.5883 1.00000
5 -17.2825 1.00000
6 -16.8088 1.00000
7 -16.5406 1.00000
8 -13.6627 1.00000
9 -13.1123 1.00000
10 -11.9416 1.00000
11 -11.6715 1.00000
12 -11.0529 1.00000
13 -10.9689 1.00000
14 -10.9022 1.00000
15 -10.8138 1.00000
16 -10.7043 1.00000
17 -10.5688 1.00000
18 -10.3415 1.00000
19 -10.1529 1.00000
20 -8.1170 1.00000
21 -7.6142 1.00000
22 -7.2953 1.00000
23 -7.2354 1.00000
24 -6.8469 1.00000
25 -6.7651 1.00000
26 -6.4496 1.00000
27 -2.9369 -0.00000
28 -2.8491 -0.00000
29 -0.8150 -0.00000
30 -0.5171 -0.00000
31 -0.2291 -0.00000
32 -0.2072 -0.00000
33 -0.0428 -0.00000
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47 0.5814 -0.00000
48 0.6265 -0.00000
49 0.6344 -0.00000
50 0.6746 -0.00000
51 0.6968 -0.00000
52 0.7100 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.690 27.478 0.000 0.003 0.001 0.000 0.006 0.002
27.478 38.352 0.000 0.005 0.001 0.000 0.008 0.002
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0.006 0.008 0.004 8.152 -0.001 0.007 15.219 -0.001
0.002 0.002 -0.001 -0.001 8.146 -0.001 -0.001 15.207
pseudopotential strength for first ion, spin component: 2
19.620 27.381 -0.011 -0.019 0.000 -0.020 -0.035 0.000
27.381 38.218 -0.015 -0.026 0.000 -0.028 -0.048 0.000
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0.000 0.000 -0.001 -0.001 4.342 -0.002 -0.001 8.101
-0.020 -0.028 8.098 -0.010 -0.002 15.119 -0.018 -0.003
-0.035 -0.048 -0.010 8.084 -0.001 -0.018 15.092 -0.002
0.000 0.000 -0.002 -0.001 8.101 -0.003 -0.002 15.124
total augmentation occupancy for first ion, spin component: 1
10.217 -5.336 -1.457 -2.632 0.117 0.527 0.946 -0.051
-5.336 3.112 0.989 1.762 -0.090 -0.315 -0.557 0.036
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-2.632 1.762 -1.068 3.307 -0.269 0.436 -0.906 0.099
0.117 -0.090 -0.229 -0.269 5.366 0.104 0.098 -1.733
0.527 -0.315 -1.672 0.436 0.104 0.567 -0.160 -0.041
0.946 -0.557 0.437 -0.906 0.098 -0.160 0.285 -0.036
-0.051 0.036 0.104 0.099 -1.733 -0.041 -0.036 0.585
total augmentation occupancy for first ion, spin component: 2
0.600 -0.402 -0.011 -0.035 -0.008 -0.012 -0.019 0.002
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-0.008 0.012 0.005 0.006 0.113 0.001 0.001 -0.047
-0.012 -0.007 -0.054 -0.008 0.001 0.018 -0.004 -0.001
-0.019 -0.015 -0.007 -0.061 0.001 -0.004 0.010 -0.001
0.002 -0.002 0.001 0.002 -0.047 -0.001 -0.001 0.018
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1613.76188 1403.98559 244.18577 180.26601 -432.84132 -293.85462
Hartree 2115.71297 1950.38201 1105.03960 102.19755 -341.33307 -234.72080
E(xc) -214.37068 -214.26668 -215.08314 0.33047 -0.06536 0.06698
Local -4284.21309 -3910.98539 -1934.10176 -273.48827 768.23663 524.26476
n-local -86.41965 -90.52509 -95.35531 0.92683 -1.94622 -3.83569
augment 13.39415 14.29678 15.89529 -0.24172 0.49416 1.12354
Kinetic 838.25440 843.16034 875.16871 -9.86494 7.41003 6.77233
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9358765 -3.0082963 -3.3066960 0.1259131 -0.0451572 -0.1834974
in kB -0.3919829 -0.4016520 -0.4414928 0.0168113 -0.0060292 -0.0244996
external PRESSURE = -0.4117092 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.242E+02 -.471E+02 -.134E+03 0.240E+02 0.478E+02 0.135E+03 0.190E+00 -.726E+00 -.440E+00 0.496E-04 -.108E-02 -.383E-02
0.482E+02 0.116E+03 0.111E+02 -.481E+02 -.119E+03 -.974E+01 -.143E+00 0.281E+01 -.139E+01 -.578E-02 -.403E-02 -.467E-02
-.296E+02 -.794E+02 -.283E+02 0.302E+02 0.809E+02 0.285E+02 -.555E+00 -.148E+01 -.225E+00 0.254E-02 0.688E-02 0.208E-02
0.158E+03 0.109E+03 -.771E+02 -.164E+03 -.111E+03 0.792E+02 0.612E+01 0.214E+01 -.207E+01 0.343E-02 -.595E-02 -.303E-04
-.168E+03 -.111E+03 0.674E+02 0.172E+03 0.115E+03 -.702E+02 -.399E+01 -.492E+01 0.275E+01 -.190E-02 -.126E-02 0.188E-03
0.146E+03 -.149E+03 -.157E+02 -.151E+03 0.153E+03 0.173E+02 0.500E+01 -.442E+01 -.152E+01 0.173E-02 -.971E-03 0.254E-02
0.344E+02 0.249E+02 0.390E+02 -.378E+02 -.270E+02 -.432E+02 0.338E+01 0.209E+01 0.421E+01 0.275E-03 0.517E-03 0.578E-03
0.576E+01 -.521E+02 0.263E+02 -.641E+01 0.567E+02 -.292E+02 0.652E+00 -.458E+01 0.287E+01 0.302E-03 0.957E-04 0.388E-03
-.302E+02 -.959E+01 -.466E+02 0.334E+02 0.996E+01 0.512E+02 -.318E+01 -.362E+00 -.460E+01 -.414E-04 0.361E-03 -.185E-03
0.160E+02 0.759E+02 -.273E+02 -.159E+02 -.814E+02 0.289E+02 -.130E+00 0.546E+01 -.160E+01 0.392E-03 0.428E-03 0.134E-03
0.387E+02 -.162E+02 -.657E+02 -.403E+02 0.192E+02 0.701E+02 0.157E+01 -.303E+01 -.439E+01 0.103E-03 -.423E-03 0.178E-03
0.659E+02 0.152E+02 0.370E+02 -.697E+02 -.146E+02 -.411E+02 0.379E+01 -.560E+00 0.407E+01 0.446E-03 -.121E-02 -.567E-03
-.798E+02 0.118E+02 0.199E+02 0.850E+02 -.139E+02 -.210E+02 -.520E+01 0.207E+01 0.106E+01 -.510E-03 0.260E-03 0.329E-03
-.501E+01 -.372E+02 0.678E+02 0.284E+01 0.392E+02 -.726E+02 0.217E+01 -.207E+01 0.477E+01 -.207E-03 0.507E-03 -.105E-02
-.335E+02 -.622E+02 -.359E+02 0.340E+02 0.664E+02 0.396E+02 -.498E+00 -.415E+01 -.369E+01 -.158E-02 -.126E-03 0.125E-03
0.775E+02 0.631E+01 0.598E+01 -.825E+02 -.879E+01 -.640E+01 0.499E+01 0.248E+01 0.410E+00 -.159E-03 0.199E-03 0.513E-03
0.130E+02 -.459E+02 -.627E+02 -.123E+02 0.478E+02 0.679E+02 -.640E+00 -.190E+01 -.521E+01 0.659E-03 0.201E-03 0.328E-03
0.172E+02 -.689E+02 0.399E+02 -.172E+02 0.733E+02 -.434E+02 -.774E-01 -.442E+01 0.353E+01 0.397E-03 0.125E-02 -.248E-03
-.755E+02 0.196E+03 -.215E+02 0.101E+03 -.218E+03 0.116E+02 -.252E+02 0.218E+02 0.986E+01 0.244E-02 -.110E-01 -.247E-03
-.168E+03 0.142E+03 0.276E+01 0.177E+03 -.177E+03 -.310E+01 -.877E+01 0.343E+02 0.398E+00 -.234E-01 -.652E-02 -.432E-01
0.248E+02 -.659E+02 0.159E+03 -.133E+02 0.599E+02 -.189E+03 -.115E+02 0.595E+01 0.300E+02 -.228E-02 -.504E-03 -.115E-01
-----------------------------------------------------------------------------------------------
0.320E+02 -.465E+02 -.387E+02 -.355E-13 -.142E-13 0.284E-13 -.320E+02 0.465E+02 0.387E+02 -.231E-01 -.224E-01 -.582E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.42689 9.64987 10.83503 -0.015093 0.012979 0.001443
23.60326 9.88975 9.29727 -0.037459 -0.073000 -0.035860
24.16013 11.01417 9.66577 0.032142 0.057724 0.019464
4.57193 7.75279 11.45782 0.005390 0.002892 -0.001560
8.71108 10.50449 9.66090 0.001577 -0.008035 -0.005009
4.47646 11.49903 10.19738 0.005489 -0.004716 -0.006152
22.96727 9.51172 8.49979 0.008200 0.007191 0.013641
24.03215 11.94472 9.09032 -0.001533 0.003256 -0.002528
24.78313 11.09257 10.56394 -0.003414 0.000585 -0.000353
4.59698 6.69870 11.76674 -0.005136 -0.009505 0.000957
4.26690 8.36440 12.32402 -0.006966 -0.001126 0.012088
3.82522 7.87047 10.65548 -0.009988 0.002762 -0.004872
9.71354 10.10463 9.45714 0.011804 -0.005736 -0.007034
8.28531 10.90919 8.72942 -0.000072 0.009940 -0.010429
8.79958 11.32104 10.39660 0.012973 0.011542 0.007768
3.49489 11.00294 10.11951 0.013349 0.004642 -0.003655
4.60961 11.86597 11.22955 -0.010564 -0.001634 -0.023062
4.49338 12.35827 9.51045 -0.002030 -0.014043 0.012954
5.87471 8.10049 10.99078 0.010122 0.008089 0.004376
7.91129 9.42902 10.15791 0.000970 -0.012638 0.011972
5.52173 10.60186 9.81516 -0.009759 0.008831 0.015851
-----------------------------------------------------------------------------------
total drift: -0.006983 0.008348 0.010331
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.3338074106 eV
energy without entropy= -112.3396053159 energy(sigma->0) = -112.33574005
d Force = 0.6879357E-04[-0.601E-05, 0.144E-03] d Energy = 0.5189308E-04 0.169E-04
d Force = 0.1210345E+00[ 0.121E+00, 0.121E+00] d Ewald = 0.1210346E+00-0.107E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 218( 1) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.7037765E-04 (-0.7455342E-03)
number of electron 54.0000016 magnetization 1.9999993
augmentation part 2.4464366 magnetization 0.0648666
free energy = -0.112333885125E+03 energy without entropy= -0.112339683030E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 218( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.2363037E-04 (-0.1636831E-04)
number of electron 54.0000016 magnetization 1.9999993
augmentation part 2.4463159 magnetization 0.0648781
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8788
0.8788
free energy = -0.112333908755E+03 energy without entropy= -0.112339706661E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 218( 3) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.2611474E-05 (-0.5556489E-06)
number of electron 54.0000016 magnetization 1.9999993
augmentation part 2.4463159 magnetization 0.0648781
free energy = -0.112333911367E+03 energy without entropy= -0.112339709272E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.0317 2 -59.0255 3 -58.9097 4 -59.7054 5 -59.5865
6 -59.7769 7 -42.8208 8 -42.3564 9 -42.3338 10 -41.9515
11 -42.0236 12 -41.9467 13 -41.8661 14 -41.8064 15 -41.9058
16 -42.0175 17 -42.0687 18 -42.0239 19 -80.5195 20 -80.4829
21 -80.6069
E-fermi : -4.3710 XC(G=0): -0.2825 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.6473 1.00000
2 -25.0604 1.00000
3 -24.9877 1.00000
4 -18.9826 1.00000
5 -17.3188 1.00000
6 -16.8397 1.00000
7 -16.5673 1.00000
8 -14.1420 1.00000
9 -13.2332 1.00000
10 -12.0126 1.00000
11 -11.7408 1.00000
12 -11.2836 1.00000
13 -11.1503 1.00000
14 -10.9348 1.00000
15 -10.8533 1.00000
16 -10.7227 1.00000
17 -10.5943 1.00000
18 -10.4739 1.00000
19 -10.3649 1.00000
20 -8.4073 1.00000
21 -7.7004 1.00000
22 -7.4393 1.00000
23 -7.3294 1.00000
24 -7.0465 1.00000
25 -6.8663 1.00000
26 -6.5144 1.00000
27 -5.4512 1.00000
28 -4.5393 1.00000
29 -1.1026 -0.00000
30 -0.5959 -0.00000
31 -0.3340 -0.00000
32 -0.3161 -0.00000
33 -0.0859 -0.00000
34 0.0180 -0.00000
35 0.0715 -0.00000
36 0.1721 -0.00000
37 0.1933 -0.00000
38 0.2154 -0.00000
39 0.2880 -0.00000
40 0.3249 -0.00000
41 0.3457 -0.00000
42 0.4017 -0.00000
43 0.4093 -0.00000
44 0.4826 -0.00000
45 0.5062 -0.00000
46 0.5091 -0.00000
47 0.5659 -0.00000
48 0.5770 -0.00000
49 0.6067 -0.00000
50 0.6217 -0.00000
51 0.6757 -0.00000
52 0.6791 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5330 1.00000
2 -24.9439 1.00000
3 -24.8811 1.00000
4 -18.5848 1.00000
5 -17.2822 1.00000
6 -16.8097 1.00000
7 -16.5396 1.00000
8 -13.6649 1.00000
9 -13.1119 1.00000
10 -11.9419 1.00000
11 -11.6702 1.00000
12 -11.0531 1.00000
13 -10.9676 1.00000
14 -10.9026 1.00000
15 -10.8126 1.00000
16 -10.7040 1.00000
17 -10.5695 1.00000
18 -10.3396 1.00000
19 -10.1541 1.00000
20 -8.1171 1.00000
21 -7.6139 1.00000
22 -7.2955 1.00000
23 -7.2356 1.00000
24 -6.8446 1.00000
25 -6.7647 1.00000
26 -6.4497 1.00000
27 -2.9377 -0.00000
28 -2.8483 -0.00000
29 -0.8184 -0.00000
30 -0.5170 -0.00000
31 -0.2287 -0.00000
32 -0.1992 -0.00000
33 -0.0424 -0.00000
34 0.1065 -0.00000
35 0.1781 -0.00000
36 0.1801 -0.00000
37 0.2743 -0.00000
38 0.2968 -0.00000
39 0.3368 -0.00000
40 0.3704 -0.00000
41 0.4246 -0.00000
42 0.4392 -0.00000
43 0.4745 -0.00000
44 0.5205 -0.00000
45 0.5470 -0.00000
46 0.5713 -0.00000
47 0.5813 -0.00000
48 0.6239 -0.00000
49 0.6369 -0.00000
50 0.6755 -0.00000
51 0.7002 -0.00000
52 0.7107 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.689 27.478 0.000 0.003 0.001 0.000 0.006 0.002
27.478 38.352 0.000 0.005 0.001 0.000 0.008 0.002
0.000 0.000 4.367 0.002 -0.000 8.147 0.004 -0.001
0.003 0.005 0.002 4.370 -0.000 0.004 8.152 -0.001
0.001 0.001 -0.000 -0.000 4.366 -0.001 -0.001 8.146
0.000 0.000 8.147 0.004 -0.001 15.210 0.007 -0.001
0.006 0.008 0.004 8.152 -0.001 0.007 15.219 -0.001
0.002 0.002 -0.001 -0.001 8.146 -0.001 -0.001 15.207
pseudopotential strength for first ion, spin component: 2
19.620 27.381 -0.011 -0.019 0.000 -0.020 -0.035 0.000
27.381 38.218 -0.015 -0.026 0.000 -0.028 -0.048 0.000
-0.011 -0.015 4.341 -0.005 -0.001 8.098 -0.010 -0.002
-0.019 -0.026 -0.005 4.333 -0.001 -0.010 8.084 -0.001
0.000 0.000 -0.001 -0.001 4.342 -0.002 -0.001 8.101
-0.020 -0.028 8.098 -0.010 -0.002 15.119 -0.018 -0.003
-0.035 -0.048 -0.010 8.084 -0.001 -0.018 15.092 -0.002
0.000 0.000 -0.002 -0.001 8.101 -0.003 -0.002 15.124
total augmentation occupancy for first ion, spin component: 1
10.217 -5.336 -1.456 -2.631 0.114 0.527 0.946 -0.050
-5.336 3.112 0.988 1.762 -0.088 -0.315 -0.557 0.035
-1.456 0.988 5.197 -1.068 -0.229 -1.673 0.437 0.104
-2.631 1.762 -1.068 3.306 -0.267 0.437 -0.906 0.098
0.114 -0.088 -0.229 -0.267 5.365 0.104 0.098 -1.732
0.527 -0.315 -1.673 0.437 0.104 0.567 -0.160 -0.041
0.946 -0.557 0.437 -0.906 0.098 -0.160 0.285 -0.036
-0.050 0.035 0.104 0.098 -1.732 -0.041 -0.036 0.585
total augmentation occupancy for first ion, spin component: 2
0.600 -0.402 -0.011 -0.035 -0.008 -0.012 -0.019 0.002
-0.402 0.369 0.142 0.287 0.012 -0.007 -0.015 -0.002
-0.011 0.142 0.234 0.234 0.005 -0.054 -0.007 0.001
-0.035 0.287 0.234 0.565 0.006 -0.008 -0.061 0.002
-0.008 0.012 0.005 0.006 0.113 0.001 0.001 -0.047
-0.012 -0.007 -0.054 -0.008 0.001 0.018 -0.004 -0.001
-0.019 -0.015 -0.007 -0.061 0.001 -0.004 0.010 -0.001
0.002 -0.002 0.001 0.002 -0.047 -0.001 -0.001 0.018
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1613.78419 1403.79918 244.19591 180.09327 -432.99959 -293.62542
Hartree 2115.76220 1950.25797 1104.96783 102.15756 -341.39187 -234.60700
E(xc) -214.36727 -214.26384 -215.07976 0.33002 -0.06550 0.06698
Local -4284.29448 -3910.69993 -1934.01366 -273.30483 768.42540 523.93724
n-local -86.41659 -90.51653 -95.35455 0.92611 -1.94759 -3.83284
augment 13.39468 14.29776 15.89612 -0.24073 0.49513 1.12308
Kinetic 838.22674 843.14623 875.14568 -9.84721 7.42271 6.76408
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9663716 -3.0350057 -3.2982835 0.1141961 -0.0613150 -0.1738756
in kB -0.3960544 -0.4052181 -0.4403696 0.0152469 -0.0081865 -0.0232150
external PRESSURE = -0.4138807 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.242E+02 -.471E+02 -.134E+03 0.240E+02 0.478E+02 0.135E+03 0.205E+00 -.722E+00 -.443E+00 -.446E-03 -.305E-03 -.248E-02
0.481E+02 0.116E+03 0.111E+02 -.480E+02 -.118E+03 -.971E+01 -.140E+00 0.282E+01 -.139E+01 0.152E-02 0.402E-02 0.200E-02
-.296E+02 -.793E+02 -.282E+02 0.301E+02 0.808E+02 0.285E+02 -.563E+00 -.149E+01 -.232E+00 -.207E-02 -.348E-02 -.850E-03
0.158E+03 0.109E+03 -.771E+02 -.164E+03 -.111E+03 0.792E+02 0.612E+01 0.214E+01 -.207E+01 0.834E-03 -.212E-02 -.457E-03
-.168E+03 -.111E+03 0.675E+02 0.172E+03 0.115E+03 -.703E+02 -.398E+01 -.492E+01 0.275E+01 -.158E-02 0.121E-03 -.407E-03
0.146E+03 -.149E+03 -.157E+02 -.151E+03 0.153E+03 0.172E+02 0.500E+01 -.442E+01 -.152E+01 0.606E-03 -.342E-03 0.532E-03
0.344E+02 0.249E+02 0.390E+02 -.378E+02 -.270E+02 -.432E+02 0.338E+01 0.209E+01 0.421E+01 0.357E-04 0.247E-03 0.160E-03
0.577E+01 -.521E+02 0.263E+02 -.643E+01 0.567E+02 -.292E+02 0.654E+00 -.458E+01 0.287E+01 -.387E-04 -.215E-03 0.588E-04
-.302E+02 -.959E+01 -.466E+02 0.334E+02 0.995E+01 0.513E+02 -.318E+01 -.361E+00 -.461E+01 -.157E-03 -.230E-03 -.103E-03
0.160E+02 0.759E+02 -.273E+02 -.159E+02 -.813E+02 0.289E+02 -.130E+00 0.546E+01 -.159E+01 0.750E-04 0.403E-03 -.293E-04
0.387E+02 -.162E+02 -.657E+02 -.403E+02 0.192E+02 0.701E+02 0.157E+01 -.302E+01 -.439E+01 -.736E-05 -.253E-03 -.220E-03
0.659E+02 0.152E+02 0.370E+02 -.697E+02 -.146E+02 -.411E+02 0.379E+01 -.560E+00 0.407E+01 0.308E-03 -.486E-03 -.152E-03
-.798E+02 0.118E+02 0.199E+02 0.850E+02 -.139E+02 -.210E+02 -.519E+01 0.207E+01 0.106E+01 -.471E-03 0.302E-03 0.732E-04
-.499E+01 -.372E+02 0.678E+02 0.281E+01 0.392E+02 -.726E+02 0.218E+01 -.207E+01 0.477E+01 -.118E-03 0.185E-03 -.308E-03
-.335E+02 -.622E+02 -.359E+02 0.340E+02 0.664E+02 0.396E+02 -.502E+00 -.415E+01 -.369E+01 -.889E-03 -.205E-03 -.294E-03
0.775E+02 0.632E+01 0.599E+01 -.825E+02 -.880E+01 -.641E+01 0.499E+01 0.249E+01 0.410E+00 -.316E-03 -.261E-04 0.145E-03
0.130E+02 -.459E+02 -.628E+02 -.123E+02 0.478E+02 0.679E+02 -.638E+00 -.190E+01 -.521E+01 0.305E-03 0.207E-03 0.338E-03
0.172E+02 -.689E+02 0.399E+02 -.172E+02 0.734E+02 -.434E+02 -.772E-01 -.443E+01 0.353E+01 0.187E-03 0.771E-03 -.383E-03
-.755E+02 0.196E+03 -.215E+02 0.101E+03 -.218E+03 0.116E+02 -.252E+02 0.218E+02 0.986E+01 -.213E-02 -.537E-02 -.128E-02
-.168E+03 0.142E+03 0.254E+01 0.177E+03 -.177E+03 -.286E+01 -.879E+01 0.343E+02 0.353E+00 -.105E-01 0.643E-03 -.199E-01
0.247E+02 -.659E+02 0.159E+03 -.133E+02 0.599E+02 -.189E+03 -.115E+02 0.595E+01 0.300E+02 0.876E-03 -.192E-02 -.898E-02
-----------------------------------------------------------------------------------------------
0.320E+02 -.465E+02 -.387E+02 0.142E-13 0.426E-13 0.284E-13 -.320E+02 0.465E+02 0.387E+02 -.139E-01 -.806E-02 -.325E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.42675 9.65007 10.83532 -0.006445 0.012948 0.001070
23.60325 9.88947 9.29712 -0.023280 -0.046634 -0.025511
24.16029 11.01439 9.66587 0.015946 0.029193 0.007384
4.57176 7.75305 11.45776 0.010294 -0.009408 0.001427
8.71119 10.50456 9.66077 0.011498 -0.015848 0.005515
4.47641 11.49908 10.19722 0.001951 -0.017131 -0.000603
22.96717 9.51161 8.49971 0.007564 0.007065 0.012155
24.03202 11.94468 9.09023 -0.001030 0.005363 -0.002622
24.78310 11.09259 10.56401 -0.001045 0.001586 0.002306
4.59692 6.69854 11.76649 -0.005972 0.001339 -0.002304
4.26690 8.36435 12.32423 -0.007030 -0.000838 0.012090
3.82495 7.87086 10.65556 -0.009459 0.003260 -0.005379
9.71377 10.10431 9.45667 0.002658 -0.001955 -0.006123
8.28503 10.90897 8.72957 -0.002967 0.011804 -0.015159
8.80038 11.32121 10.39648 0.012000 0.009106 0.004322
3.49494 11.00276 10.11928 0.013395 0.005079 -0.004041
4.60919 11.86592 11.22927 -0.009648 0.000765 -0.018135
4.49329 12.35789 9.51045 -0.001517 -0.003249 0.004305
5.87471 8.10072 10.99077 0.004139 0.005068 0.005620
7.91165 9.42909 10.15877 -0.002719 -0.006534 0.011303
5.52176 10.60195 9.81542 -0.008333 0.009019 0.012379
-----------------------------------------------------------------------------------
total drift: -0.006217 0.008720 0.011068
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.3339113666 eV
energy without entropy= -112.3397092720 energy(sigma->0) = -112.33584400
d Force = 0.8527506E-04[ 0.645E-04, 0.106E-03] d Energy = 0.1039561E-03-0.187E-04
d Force = 0.1539545E+00[ 0.154E+00, 0.154E+00] d Ewald = 0.1539545E+00-0.133E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000104 1 .order -0.000085 -0.000106 -0.000065
(g-gl).g = 0.794E-03 g.g = 0.825E-03 gl.gl = 0.762E-03
g(Force) = 0.825E-03 g(Stress)= 0.000E+00 ortho =-0.208E-04
gamma = 1.04134
trial = 0.13198
opt step = 0.33734 (harmonic = 0.33734) maximal distance =0.00219167
next E = -112.333943 (d E = -0.00014)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 219( 1) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.2296148E-04 (-0.1834524E-02)
number of electron 54.0000016 magnetization 1.9999993
augmentation part 2.4462224 magnetization 0.0648765
free energy = -0.112333931717E+03 energy without entropy= -0.112339729622E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 219( 2) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.3360638E-04 (-0.4133501E-04)
number of electron 54.0000016 magnetization 1.9999993
augmentation part 2.4460714 magnetization 0.0648896
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8688
0.8688
free energy = -0.112333965323E+03 energy without entropy= -0.112339763228E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 219( 3) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) : 0.9442098E-05 (-0.1151915E-05)
number of electron 54.0000016 magnetization 1.9999993
augmentation part 2.4460714 magnetization 0.0648896
free energy = -0.112333955881E+03 energy without entropy= -0.112339753786E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.0313 2 -59.0272 3 -58.9107 4 -59.7062 5 -59.5865
6 -59.7765 7 -42.8225 8 -42.3577 9 -42.3360 10 -41.9465
11 -42.0244 12 -41.9479 13 -41.8619 14 -41.8098 15 -41.9037
16 -42.0173 17 -42.0708 18 -42.0304 19 -80.5193 20 -80.4809
21 -80.6078
E-fermi : -4.3702 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 -25.6463 1.00000
2 -25.0610 1.00000
3 -24.9846 1.00000
4 -18.9781 1.00000
5 -17.3185 1.00000
6 -16.8413 1.00000
7 -16.5660 1.00000
8 -14.1443 1.00000
9 -13.2328 1.00000
10 -12.0131 1.00000
11 -11.7390 1.00000
12 -11.2818 1.00000
13 -11.1506 1.00000
14 -10.9357 1.00000
15 -10.8517 1.00000
16 -10.7223 1.00000
17 -10.5954 1.00000
18 -10.4741 1.00000
19 -10.3619 1.00000
20 -8.4075 1.00000
21 -7.7001 1.00000
22 -7.4398 1.00000
23 -7.3299 1.00000
24 -7.0432 1.00000
25 -6.8660 1.00000
26 -6.5148 1.00000
27 -5.4538 1.00000
28 -4.5386 1.00000
29 -1.1075 -0.00000
30 -0.5977 -0.00000
31 -0.3341 -0.00000
32 -0.3157 -0.00000
33 -0.0869 -0.00000
34 0.0167 -0.00000
35 0.0792 -0.00000
36 0.1675 -0.00000
37 0.2004 -0.00000
38 0.2170 -0.00000
39 0.2844 -0.00000
40 0.3196 -0.00000
41 0.3443 -0.00000
42 0.3979 -0.00000
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44 0.4872 -0.00000
45 0.5052 -0.00000
46 0.5089 -0.00000
47 0.5561 -0.00000
48 0.5728 -0.00000
49 0.5996 -0.00000
50 0.6243 -0.00000
51 0.6749 -0.00000
52 0.6771 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5320 1.00000
2 -24.9445 1.00000
3 -24.8780 1.00000
4 -18.5804 1.00000
5 -17.2819 1.00000
6 -16.8113 1.00000
7 -16.5383 1.00000
8 -13.6669 1.00000
9 -13.1114 1.00000
10 -11.9424 1.00000
11 -11.6685 1.00000
12 -11.0535 1.00000
13 -10.9657 1.00000
14 -10.9036 1.00000
15 -10.8107 1.00000
16 -10.7036 1.00000
17 -10.5707 1.00000
18 -10.3365 1.00000
19 -10.1555 1.00000
20 -8.1172 1.00000
21 -7.6134 1.00000
22 -7.2959 1.00000
23 -7.2363 1.00000
24 -6.8412 1.00000
25 -6.7642 1.00000
26 -6.4500 1.00000
27 -2.9384 -0.00000
28 -2.8476 -0.00000
29 -0.8231 -0.00000
30 -0.5159 -0.00000
31 -0.2294 -0.00000
32 -0.1907 -0.00000
33 -0.0416 -0.00000
34 0.1074 -0.00000
35 0.1758 -0.00000
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37 0.2778 -0.00000
38 0.2918 -0.00000
39 0.3389 -0.00000
40 0.3729 -0.00000
41 0.4302 -0.00000
42 0.4405 -0.00000
43 0.4738 -0.00000
44 0.5222 -0.00000
45 0.5453 -0.00000
46 0.5729 -0.00000
47 0.5826 -0.00000
48 0.6196 -0.00000
49 0.6427 -0.00000
50 0.6729 -0.00000
51 0.6936 -0.00000
52 0.7148 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.689 27.478 0.000 0.003 0.001 0.000 0.006 0.002
27.478 38.352 0.000 0.005 0.001 0.000 0.008 0.002
0.000 0.000 4.367 0.002 -0.000 8.147 0.004 -0.001
0.003 0.005 0.002 4.370 -0.000 0.004 8.152 -0.001
0.001 0.001 -0.000 -0.000 4.366 -0.001 -0.001 8.146
0.000 0.000 8.147 0.004 -0.001 15.210 0.007 -0.001
0.006 0.008 0.004 8.152 -0.001 0.007 15.219 -0.001
0.002 0.002 -0.001 -0.001 8.146 -0.001 -0.001 15.207
pseudopotential strength for first ion, spin component: 2
19.620 27.381 -0.011 -0.019 0.000 -0.020 -0.035 0.000
27.381 38.218 -0.015 -0.026 0.000 -0.028 -0.048 0.000
-0.011 -0.015 4.341 -0.005 -0.001 8.098 -0.010 -0.002
-0.019 -0.026 -0.005 4.333 -0.001 -0.010 8.084 -0.001
0.000 0.000 -0.001 -0.001 4.342 -0.002 -0.001 8.101
-0.020 -0.028 8.098 -0.010 -0.002 15.119 -0.018 -0.003
-0.035 -0.048 -0.010 8.084 -0.001 -0.018 15.092 -0.002
0.000 0.000 -0.002 -0.001 8.101 -0.003 -0.002 15.124
total augmentation occupancy for first ion, spin component: 1
10.216 -5.336 -1.456 -2.630 0.109 0.527 0.946 -0.048
-5.336 3.112 0.988 1.761 -0.085 -0.315 -0.557 0.034
-1.456 0.988 5.200 -1.069 -0.229 -1.674 0.437 0.104
-2.630 1.761 -1.069 3.305 -0.263 0.437 -0.905 0.096
0.109 -0.085 -0.229 -0.263 5.363 0.104 0.096 -1.731
0.527 -0.315 -1.674 0.437 0.104 0.568 -0.160 -0.041
0.946 -0.557 0.437 -0.905 0.096 -0.160 0.285 -0.036
-0.048 0.034 0.104 0.096 -1.731 -0.041 -0.036 0.585
total augmentation occupancy for first ion, spin component: 2
0.600 -0.402 -0.011 -0.035 -0.008 -0.012 -0.019 0.002
-0.402 0.369 0.142 0.287 0.012 -0.007 -0.015 -0.002
-0.011 0.142 0.234 0.234 0.005 -0.054 -0.007 0.001
-0.035 0.287 0.234 0.565 0.006 -0.008 -0.061 0.002
-0.008 0.012 0.005 0.006 0.113 0.001 0.001 -0.047
-0.012 -0.007 -0.054 -0.008 0.001 0.018 -0.004 -0.001
-0.019 -0.015 -0.007 -0.061 0.001 -0.004 0.010 -0.001
0.002 -0.002 0.001 0.002 -0.047 -0.001 -0.001 0.018
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1613.81847 1403.50851 244.21232 179.82439 -433.24549 -293.26812
Hartree 2115.84401 1950.06167 1104.85527 102.09455 -341.48423 -234.42531
E(xc) -214.36226 -214.25997 -215.07480 0.32922 -0.06581 0.06702
Local -4284.42607 -3910.25958 -1933.87618 -273.02223 768.71955 523.41958
n-local -86.41154 -90.50303 -95.35585 0.92451 -1.94856 -3.82850
augment 13.39473 14.29822 15.89625 -0.23912 0.49665 1.12230
Kinetic 838.18629 843.12334 875.11163 -9.82038 7.44229 6.75028
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0122244 -3.0866877 -3.2872254 0.0909351 -0.0855906 -0.1627489
in kB -0.4021765 -0.4121184 -0.4388932 0.0121412 -0.0114276 -0.0217294
external PRESSURE = -0.4177294 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.243E+02 -.471E+02 -.134E+03 0.240E+02 0.479E+02 0.135E+03 0.226E+00 -.718E+00 -.447E+00 -.665E-03 -.396E-03 -.365E-02
0.480E+02 0.115E+03 0.110E+02 -.479E+02 -.118E+03 -.967E+01 -.135E+00 0.283E+01 -.138E+01 0.182E-02 0.613E-02 0.265E-02
-.295E+02 -.792E+02 -.282E+02 0.301E+02 0.807E+02 0.284E+02 -.575E+00 -.151E+01 -.243E+00 -.309E-02 -.469E-02 -.134E-02
0.158E+03 0.109E+03 -.771E+02 -.164E+03 -.111E+03 0.791E+02 0.612E+01 0.213E+01 -.207E+01 0.175E-02 -.414E-02 -.465E-03
-.167E+03 -.110E+03 0.676E+02 0.171E+03 0.115E+03 -.704E+02 -.397E+01 -.492E+01 0.277E+01 -.271E-02 0.985E-04 -.111E-03
0.146E+03 -.149E+03 -.156E+02 -.151E+03 0.153E+03 0.171E+02 0.500E+01 -.443E+01 -.151E+01 0.126E-02 -.834E-03 0.147E-02
0.344E+02 0.249E+02 0.390E+02 -.378E+02 -.269E+02 -.432E+02 0.339E+01 0.209E+01 0.421E+01 0.235E-04 0.403E-03 0.231E-03
0.579E+01 -.521E+02 0.264E+02 -.645E+01 0.566E+02 -.292E+02 0.657E+00 -.458E+01 0.287E+01 -.287E-04 -.267E-03 0.103E-03
-.302E+02 -.957E+01 -.467E+02 0.334E+02 0.994E+01 0.513E+02 -.318E+01 -.360E+00 -.461E+01 -.200E-03 -.254E-03 -.147E-03
0.160E+02 0.759E+02 -.272E+02 -.159E+02 -.813E+02 0.288E+02 -.131E+00 0.545E+01 -.159E+01 0.164E-03 0.774E-03 -.839E-04
0.387E+02 -.162E+02 -.657E+02 -.403E+02 0.192E+02 0.701E+02 0.157E+01 -.302E+01 -.440E+01 0.864E-04 -.501E-03 -.327E-03
0.659E+02 0.152E+02 0.370E+02 -.697E+02 -.146E+02 -.410E+02 0.380E+01 -.561E+00 0.407E+01 0.573E-03 -.854E-03 -.148E-03
-.797E+02 0.118E+02 0.199E+02 0.849E+02 -.139E+02 -.210E+02 -.518E+01 0.207E+01 0.106E+01 -.800E-03 0.494E-03 0.239E-03
-.495E+01 -.371E+02 0.678E+02 0.276E+01 0.392E+02 -.726E+02 0.218E+01 -.207E+01 0.477E+01 -.293E-03 0.308E-03 -.388E-03
-.335E+02 -.622E+02 -.359E+02 0.340E+02 0.663E+02 0.396E+02 -.507E+00 -.414E+01 -.369E+01 -.142E-02 -.357E-03 -.417E-03
0.775E+02 0.634E+01 0.601E+01 -.825E+02 -.882E+01 -.642E+01 0.499E+01 0.249E+01 0.410E+00 -.540E-03 -.136E-03 0.302E-03
0.130E+02 -.459E+02 -.628E+02 -.124E+02 0.478E+02 0.680E+02 -.636E+00 -.190E+01 -.521E+01 0.553E-03 0.302E-03 0.691E-03
0.172E+02 -.690E+02 0.399E+02 -.172E+02 0.734E+02 -.435E+02 -.770E-01 -.443E+01 0.354E+01 0.360E-03 0.133E-02 -.638E-03
-.754E+02 0.196E+03 -.214E+02 0.101E+03 -.218E+03 0.116E+02 -.252E+02 0.218E+02 0.986E+01 -.371E-02 -.100E-01 -.118E-02
-.168E+03 0.142E+03 0.225E+01 0.177E+03 -.176E+03 -.250E+01 -.881E+01 0.343E+02 0.291E+00 -.186E-01 0.839E-03 -.351E-01
0.246E+02 -.659E+02 0.159E+03 -.132E+02 0.599E+02 -.189E+03 -.115E+02 0.595E+01 0.299E+02 0.146E-02 -.326E-02 -.149E-01
-----------------------------------------------------------------------------------------------
0.320E+02 -.465E+02 -.386E+02 0.284E-13 0.995E-13 0.000E+00 -.320E+02 0.465E+02 0.387E+02 -.240E-01 -.150E-01 -.532E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.42652 9.65039 10.83576 0.005635 0.012437 0.001884
23.60323 9.88904 9.29689 0.001161 -0.001357 -0.006198
24.16055 11.01475 9.66602 -0.011567 -0.019877 -0.012162
4.57150 7.75345 11.45768 0.017124 -0.027123 0.006132
8.71136 10.50466 9.66057 0.026593 -0.027347 0.020737
4.47632 11.49915 10.19696 -0.004144 -0.035022 0.006034
22.96703 9.51145 8.49958 0.005884 0.006397 0.008780
24.03181 11.94461 9.09009 -0.000314 0.008725 -0.002998
24.78305 11.09261 10.56410 0.002798 0.002931 0.006634
4.59683 6.69828 11.76610 -0.007441 0.017400 -0.006808
4.26691 8.36428 12.32456 -0.007043 -0.000236 0.011783
3.82453 7.87147 10.65567 -0.008350 0.004070 -0.006051
9.71413 10.10383 9.45594 -0.011072 0.003984 -0.004784
8.28461 10.90864 8.72981 -0.006664 0.014527 -0.021522
8.80163 11.32146 10.39630 0.010489 0.005296 -0.001079
3.49500 11.00249 10.11893 0.013676 0.006067 -0.004646
4.60853 11.86584 11.22885 -0.008163 0.004760 -0.010508
4.49316 12.35731 9.51046 -0.000690 0.012796 -0.008477
5.87470 8.10107 10.99076 -0.003910 0.000533 0.007435
7.91222 9.42920 10.16010 -0.008049 0.001949 0.008918
5.52180 10.60210 9.81583 -0.005952 0.009089 0.006895
-----------------------------------------------------------------------------------
total drift: -0.007597 0.008018 0.011220
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.3339558809 eV
energy without entropy= -112.3397537863 energy(sigma->0) = -112.33588852
d Force = 0.4845070E-04[-0.352E-05, 0.100E-03] d Energy = 0.4451429E-04 0.394E-05
d Force = 0.2399759E+00[ 0.240E+00, 0.240E+00] d Ewald = 0.2399759E+00-0.495E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 220( 1) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.3818897E-04 (-0.3771514E-03)
number of electron 54.0000016 magnetization 1.9999993
augmentation part 2.4461765 magnetization 0.0648712
free energy = -0.112334003512E+03 energy without entropy= -0.112339801417E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 220( 2) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.1328523E-04 (-0.7996280E-05)
number of electron 54.0000016 magnetization 1.9999993
augmentation part 2.4461621 magnetization 0.0648784
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9390
0.9390
free energy = -0.112334016797E+03 energy without entropy= -0.112339814703E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 220( 3) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) : 0.7488338E-06 (-0.2194348E-06)
number of electron 54.0000016 magnetization 1.9999993
augmentation part 2.4461621 magnetization 0.0648784
free energy = -0.112334016048E+03 energy without entropy= -0.112339813954E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.0316 2 -59.0279 3 -58.9118 4 -59.7066 5 -59.5872
6 -59.7755 7 -42.8239 8 -42.3571 9 -42.3350 10 -41.9493
11 -42.0220 12 -41.9454 13 -41.8637 14 -41.8056 15 -41.9022
16 -42.0194 17 -42.0718 18 -42.0281 19 -80.5191 20 -80.4811
21 -80.6089
E-fermi : -4.3701 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 -25.6470 1.00000
2 -25.0624 1.00000
3 -24.9845 1.00000
4 -18.9778 1.00000
5 -17.3184 1.00000
6 -16.8414 1.00000
7 -16.5652 1.00000
8 -14.1448 1.00000
9 -13.2332 1.00000
10 -12.0143 1.00000
11 -11.7387 1.00000
12 -11.2816 1.00000
13 -11.1506 1.00000
14 -10.9356 1.00000
15 -10.8522 1.00000
16 -10.7224 1.00000
17 -10.5941 1.00000
18 -10.4738 1.00000
19 -10.3625 1.00000
20 -8.4071 1.00000
21 -7.7001 1.00000
22 -7.4395 1.00000
23 -7.3298 1.00000
24 -7.0429 1.00000
25 -6.8657 1.00000
26 -6.5147 1.00000
27 -5.4544 1.00000
28 -4.5384 1.00000
29 -1.1084 -0.00000
30 -0.5981 -0.00000
31 -0.3339 -0.00000
32 -0.3157 -0.00000
33 -0.0872 -0.00000
34 0.0162 -0.00000
35 0.0782 -0.00000
36 0.1648 -0.00000
37 0.2007 -0.00000
38 0.2208 -0.00000
39 0.2836 -0.00000
40 0.3184 -0.00000
41 0.3412 -0.00000
42 0.3959 -0.00000
43 0.4061 -0.00000
44 0.4899 -0.00000
45 0.5082 -0.00000
46 0.5105 -0.00000
47 0.5531 -0.00000
48 0.5716 -0.00000
49 0.5957 -0.00000
50 0.6273 -0.00000
51 0.6731 -0.00000
52 0.6790 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5326 1.00000
2 -24.9460 1.00000
3 -24.8779 1.00000
4 -18.5800 1.00000
5 -17.2818 1.00000
6 -16.8114 1.00000
7 -16.5376 1.00000
8 -13.6674 1.00000
9 -13.1118 1.00000
10 -11.9436 1.00000
11 -11.6682 1.00000
12 -11.0535 1.00000
13 -10.9656 1.00000
14 -10.9034 1.00000
15 -10.8113 1.00000
16 -10.7036 1.00000
17 -10.5694 1.00000
18 -10.3372 1.00000
19 -10.1553 1.00000
20 -8.1169 1.00000
21 -7.6136 1.00000
22 -7.2959 1.00000
23 -7.2359 1.00000
24 -6.8409 1.00000
25 -6.7640 1.00000
26 -6.4498 1.00000
27 -2.9387 -0.00000
28 -2.8474 -0.00000
29 -0.8241 -0.00000
30 -0.5157 -0.00000
31 -0.2295 -0.00000
32 -0.1943 -0.00000
33 -0.0410 -0.00000
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35 0.1703 -0.00000
36 0.1841 -0.00000
37 0.2785 -0.00000
38 0.2902 -0.00000
39 0.3417 -0.00000
40 0.3765 -0.00000
41 0.4323 -0.00000
42 0.4438 -0.00000
43 0.4758 -0.00000
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46 0.5732 -0.00000
47 0.5872 -0.00000
48 0.6195 -0.00000
49 0.6450 -0.00000
50 0.6737 -0.00000
51 0.6884 -0.00000
52 0.7194 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.689 27.478 0.000 0.003 0.001 0.000 0.006 0.002
27.478 38.352 0.000 0.005 0.001 0.000 0.008 0.002
0.000 0.000 4.367 0.002 -0.000 8.147 0.004 -0.001
0.003 0.005 0.002 4.370 -0.000 0.004 8.152 -0.001
0.001 0.001 -0.000 -0.000 4.366 -0.001 -0.001 8.146
0.000 0.000 8.147 0.004 -0.001 15.210 0.007 -0.001
0.006 0.008 0.004 8.152 -0.001 0.007 15.219 -0.001
0.002 0.002 -0.001 -0.001 8.146 -0.001 -0.001 15.207
pseudopotential strength for first ion, spin component: 2
19.620 27.381 -0.011 -0.019 0.000 -0.020 -0.035 0.000
27.381 38.218 -0.015 -0.026 0.000 -0.028 -0.048 0.000
-0.011 -0.015 4.341 -0.005 -0.001 8.098 -0.010 -0.002
-0.019 -0.026 -0.005 4.333 -0.001 -0.010 8.084 -0.001
0.000 0.000 -0.001 -0.001 4.342 -0.002 -0.001 8.101
-0.020 -0.028 8.098 -0.010 -0.002 15.119 -0.018 -0.003
-0.035 -0.048 -0.010 8.084 -0.001 -0.018 15.092 -0.002
0.000 0.000 -0.002 -0.001 8.101 -0.003 -0.002 15.124
total augmentation occupancy for first ion, spin component: 1
10.216 -5.336 -1.455 -2.630 0.109 0.527 0.946 -0.048
-5.336 3.112 0.987 1.761 -0.085 -0.315 -0.557 0.034
-1.455 0.987 5.199 -1.069 -0.229 -1.674 0.437 0.104
-2.630 1.761 -1.069 3.305 -0.261 0.437 -0.905 0.096
0.109 -0.085 -0.229 -0.261 5.363 0.104 0.096 -1.732
0.527 -0.315 -1.674 0.437 0.104 0.568 -0.160 -0.041
0.946 -0.557 0.437 -0.905 0.096 -0.160 0.285 -0.035
-0.048 0.034 0.104 0.096 -1.732 -0.041 -0.035 0.585
total augmentation occupancy for first ion, spin component: 2
0.600 -0.402 -0.011 -0.035 -0.008 -0.012 -0.019 0.002
-0.402 0.369 0.142 0.287 0.012 -0.007 -0.015 -0.002
-0.011 0.142 0.233 0.233 0.005 -0.054 -0.007 0.001
-0.035 0.287 0.233 0.565 0.006 -0.008 -0.061 0.002
-0.008 0.012 0.005 0.006 0.113 0.001 0.001 -0.047
-0.012 -0.007 -0.054 -0.008 0.001 0.018 -0.004 -0.001
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0.002 -0.002 0.001 0.002 -0.047 -0.001 -0.001 0.018
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1614.00830 1403.37193 244.11285 179.74192 -433.28479 -293.18099
Hartree 2115.92302 1949.97451 1104.82048 102.08101 -341.51745 -234.34584
E(xc) -214.36063 -214.25876 -215.07357 0.32911 -0.06586 0.06689
Local -4284.66901 -3910.04423 -1933.75583 -272.93785 768.78857 523.24575
n-local -86.41245 -90.50578 -95.35655 0.92380 -1.94989 -3.82588
augment 13.39456 14.29978 15.89759 -0.23899 0.49700 1.12232
Kinetic 838.16596 843.12304 875.11732 -9.81954 7.44714 6.75193
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0061198 -3.0953641 -3.2935711 0.0794701 -0.0852666 -0.1658124
in kB -0.4013614 -0.4132769 -0.4397404 0.0106104 -0.0113843 -0.0221384
external PRESSURE = -0.4181262 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.243E+02 -.472E+02 -.134E+03 0.240E+02 0.479E+02 0.135E+03 0.230E+00 -.722E+00 -.447E+00 -.334E-03 -.282E-03 -.219E-02
0.480E+02 0.115E+03 0.110E+02 -.478E+02 -.118E+03 -.965E+01 -.132E+00 0.283E+01 -.138E+01 -.155E-03 0.237E-03 0.102E-02
-.295E+02 -.792E+02 -.282E+02 0.301E+02 0.806E+02 0.284E+02 -.575E+00 -.151E+01 -.244E+00 -.556E-03 -.710E-03 0.403E-03
0.158E+03 0.109E+03 -.770E+02 -.164E+03 -.111E+03 0.791E+02 0.612E+01 0.214E+01 -.207E+01 0.363E-04 0.937E-03 -.125E-02
-.167E+03 -.110E+03 0.677E+02 0.171E+03 0.115E+03 -.704E+02 -.397E+01 -.492E+01 0.277E+01 -.347E-02 0.144E-02 -.173E-02
0.147E+03 -.149E+03 -.156E+02 -.152E+03 0.153E+03 0.171E+02 0.500E+01 -.443E+01 -.151E+01 0.147E-02 0.165E-02 -.629E-03
0.344E+02 0.249E+02 0.390E+02 -.378E+02 -.269E+02 -.432E+02 0.339E+01 0.209E+01 0.421E+01 -.850E-04 0.209E-04 0.727E-04
0.579E+01 -.520E+02 0.264E+02 -.645E+01 0.566E+02 -.292E+02 0.657E+00 -.458E+01 0.287E+01 -.750E-05 0.222E-04 0.596E-04
-.302E+02 -.957E+01 -.466E+02 0.334E+02 0.994E+01 0.513E+02 -.318E+01 -.360E+00 -.461E+01 -.548E-04 -.481E-04 0.149E-04
0.160E+02 0.759E+02 -.272E+02 -.159E+02 -.813E+02 0.288E+02 -.130E+00 0.545E+01 -.159E+01 0.675E-04 -.869E-04 0.347E-04
0.387E+02 -.162E+02 -.657E+02 -.403E+02 0.192E+02 0.701E+02 0.157E+01 -.302E+01 -.439E+01 0.476E-04 -.417E-04 -.455E-03
0.659E+02 0.152E+02 0.370E+02 -.697E+02 -.146E+02 -.410E+02 0.379E+01 -.563E+00 0.407E+01 0.371E-03 -.130E-03 -.500E-04
-.797E+02 0.118E+02 0.200E+02 0.849E+02 -.139E+02 -.210E+02 -.519E+01 0.207E+01 0.107E+01 -.281E-03 0.203E-03 -.113E-03
-.493E+01 -.371E+02 0.678E+02 0.275E+01 0.392E+02 -.726E+02 0.218E+01 -.207E+01 0.477E+01 -.483E-04 -.745E-04 0.356E-03
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0.775E+02 0.634E+01 0.602E+01 -.825E+02 -.883E+01 -.644E+01 0.499E+01 0.249E+01 0.411E+00 -.346E-03 -.218E-04 -.169E-04
0.130E+02 -.459E+02 -.628E+02 -.124E+02 0.479E+02 0.680E+02 -.635E+00 -.190E+01 -.522E+01 0.381E-03 0.245E-03 0.790E-04
0.172E+02 -.690E+02 0.399E+02 -.172E+02 0.734E+02 -.435E+02 -.770E-01 -.443E+01 0.354E+01 0.266E-03 0.211E-03 -.131E-04
-.754E+02 0.196E+03 -.214E+02 0.101E+03 -.218E+03 0.116E+02 -.252E+02 0.218E+02 0.987E+01 0.389E-03 -.187E-02 -.277E-02
-.168E+03 0.142E+03 0.212E+01 0.177E+03 -.176E+03 -.236E+01 -.881E+01 0.343E+02 0.265E+00 -.398E-02 0.147E-03 -.148E-01
0.245E+02 -.659E+02 0.159E+03 -.130E+02 0.599E+02 -.189E+03 -.115E+02 0.596E+01 0.299E+02 0.255E-02 -.428E-02 -.766E-02
-----------------------------------------------------------------------------------------------
0.320E+02 -.465E+02 -.386E+02 -.853E-13 -.284E-13 -.284E-13 -.320E+02 0.465E+02 0.386E+02 -.465E-02 -.261E-02 -.301E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.42648 9.65062 10.83595 0.007449 0.009072 0.003539
23.60323 9.88885 9.29675 0.009483 0.010925 0.002102
24.16055 11.01472 9.66598 -0.014487 -0.026984 -0.014239
4.57154 7.75338 11.45771 0.009864 -0.016427 0.004559
8.71165 10.50448 9.66067 0.015197 -0.017790 0.015028
4.47625 11.49889 10.19692 -0.002750 -0.023074 0.002512
22.96702 9.51144 8.49961 0.002651 0.004194 0.004231
24.03173 11.94466 9.09001 -0.000069 0.006040 -0.001564
24.78305 11.09265 10.56420 0.000685 0.002245 0.003278
4.59674 6.69833 11.76589 -0.006463 0.013248 -0.006028
4.26686 8.36425 12.32479 -0.005184 -0.004271 0.007370
3.82430 7.87174 10.65567 -0.003362 0.002656 -0.001270
9.71418 10.10368 9.45561 -0.008202 0.001290 -0.004794
8.28439 10.90863 8.72972 -0.001905 0.009604 -0.011674
8.80221 11.32161 10.39622 0.010427 0.001083 -0.003808
3.49514 11.00243 10.11876 0.006423 0.001312 -0.005306
4.60821 11.86585 11.22859 -0.007646 0.005406 -0.005553
4.49311 12.35718 9.51040 -0.001233 0.011292 -0.007685
5.87467 8.10121 10.99082 -0.003797 0.000701 0.007518
7.91238 9.42926 10.16070 -0.006369 0.005336 0.007857
5.52177 10.60223 9.81604 -0.000713 0.004142 0.003927
-----------------------------------------------------------------------------------
total drift: -0.006971 0.008265 0.012690
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.3340160484 eV
energy without entropy= -112.3398139537 energy(sigma->0) = -112.33594868
d Force = 0.5627812E-04[ 0.451E-04, 0.674E-04] d Energy = 0.6016746E-04-0.389E-05
d Force = 0.4621414E-01[ 0.463E-01, 0.462E-01] d Ewald = 0.4621415E-01-0.149E-08
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000060 1 .order -0.000056 -0.000067 -0.000045
(g-gl).g = 0.383E-03 g.g = 0.397E-03 gl.gl = 0.825E-03
g(Force) = 0.397E-03 g(Stress)= 0.000E+00 ortho =-0.171E-04
gamma = 0.46379
trial = 0.17305
opt step = 0.52391 (harmonic = 0.52391) maximal distance =0.00180406
next E = -112.334058 (d E = -0.00010)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 221( 1) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1840048E-04 (-0.1579637E-02)
number of electron 54.0000016 magnetization 1.9999993
augmentation part 2.4461760 magnetization 0.0648595
free energy = -0.112334035198E+03 energy without entropy= -0.112339833103E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 221( 2) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.3186379E-04 (-0.3603427E-04)
number of electron 54.0000016 magnetization 1.9999993
augmentation part 2.4461606 magnetization 0.0648737
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8519
0.8519
free energy = -0.112334067061E+03 energy without entropy= -0.112339864967E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 221( 3) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) : 0.4689657E-05 (-0.9436511E-06)
number of electron 54.0000016 magnetization 1.9999993
augmentation part 2.4461606 magnetization 0.0648737
free energy = -0.112334062372E+03 energy without entropy= -0.112339860277E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.0323 2 -59.0281 3 -58.9127 4 -59.7066 5 -59.5881
6 -59.7750 7 -42.8274 8 -42.3558 9 -42.3332 10 -41.9526
11 -42.0177 12 -41.9407 13 -41.8678 14 -41.7978 15 -41.8994
16 -42.0241 17 -42.0730 18 -42.0245 19 -80.5183 20 -80.4817
21 -80.6112
E-fermi : -4.3701 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 -25.6484 1.00000
2 -25.0654 1.00000
3 -24.9844 1.00000
4 -18.9757 1.00000
5 -17.3183 1.00000
6 -16.8419 1.00000
7 -16.5638 1.00000
8 -14.1460 1.00000
9 -13.2340 1.00000
10 -12.0167 1.00000
11 -11.7381 1.00000
12 -11.2805 1.00000
13 -11.1506 1.00000
14 -10.9356 1.00000
15 -10.8531 1.00000
16 -10.7223 1.00000
17 -10.5919 1.00000
18 -10.4729 1.00000
19 -10.3638 1.00000
20 -8.4062 1.00000
21 -7.7002 1.00000
22 -7.4388 1.00000
23 -7.3301 1.00000
24 -7.0416 1.00000
25 -6.8652 1.00000
26 -6.5145 1.00000
27 -5.4555 1.00000
28 -4.5385 1.00000
29 -1.1102 -0.00000
30 -0.5979 -0.00000
31 -0.3334 -0.00000
32 -0.3162 -0.00000
33 -0.0866 -0.00000
34 0.0162 -0.00000
35 0.0775 -0.00000
36 0.1634 -0.00000
37 0.2004 -0.00000
38 0.2205 -0.00000
39 0.2831 -0.00000
40 0.3164 -0.00000
41 0.3394 -0.00000
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45 0.5097 -0.00000
46 0.5123 -0.00000
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48 0.5704 -0.00000
49 0.5938 -0.00000
50 0.6264 -0.00000
51 0.6710 -0.00000
52 0.6764 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5340 1.00000
2 -24.9490 1.00000
3 -24.8778 1.00000
4 -18.5778 1.00000
5 -17.2816 1.00000
6 -16.8119 1.00000
7 -16.5361 1.00000
8 -13.6687 1.00000
9 -13.1127 1.00000
10 -11.9460 1.00000
11 -11.6677 1.00000
12 -11.0536 1.00000
13 -10.9646 1.00000
14 -10.9033 1.00000
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16 -10.7034 1.00000
17 -10.5672 1.00000
18 -10.3384 1.00000
19 -10.1547 1.00000
20 -8.1162 1.00000
21 -7.6137 1.00000
22 -7.2958 1.00000
23 -7.2355 1.00000
24 -6.8396 1.00000
25 -6.7636 1.00000
26 -6.4496 1.00000
27 -2.9394 -0.00000
28 -2.8476 -0.00000
29 -0.8258 -0.00000
30 -0.5155 -0.00000
31 -0.2299 -0.00000
32 -0.1951 -0.00000
33 -0.0410 -0.00000
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47 0.5871 -0.00000
48 0.6188 -0.00000
49 0.6442 -0.00000
50 0.6712 -0.00000
51 0.6866 -0.00000
52 0.7190 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.690 27.478 0.000 0.003 0.001 0.000 0.006 0.002
27.478 38.352 0.000 0.005 0.001 0.000 0.008 0.002
0.000 0.000 4.367 0.002 -0.000 8.147 0.004 -0.001
0.003 0.005 0.002 4.370 -0.000 0.004 8.152 -0.001
0.001 0.001 -0.000 -0.000 4.366 -0.001 -0.001 8.146
0.000 0.000 8.147 0.004 -0.001 15.210 0.007 -0.001
0.006 0.008 0.004 8.152 -0.001 0.007 15.219 -0.001
0.002 0.002 -0.001 -0.001 8.146 -0.001 -0.001 15.207
pseudopotential strength for first ion, spin component: 2
19.620 27.381 -0.011 -0.019 0.000 -0.020 -0.035 0.000
27.381 38.218 -0.015 -0.026 0.000 -0.028 -0.048 0.000
-0.011 -0.015 4.341 -0.005 -0.001 8.098 -0.010 -0.002
-0.019 -0.026 -0.005 4.333 -0.001 -0.010 8.084 -0.001
0.000 0.000 -0.001 -0.001 4.342 -0.002 -0.001 8.101
-0.020 -0.028 8.098 -0.010 -0.002 15.119 -0.018 -0.003
-0.035 -0.048 -0.010 8.084 -0.001 -0.018 15.092 -0.002
0.000 0.000 -0.002 -0.001 8.101 -0.003 -0.002 15.124
total augmentation occupancy for first ion, spin component: 1
10.216 -5.336 -1.453 -2.630 0.109 0.526 0.946 -0.047
-5.336 3.112 0.986 1.762 -0.085 -0.314 -0.557 0.034
-1.453 0.986 5.198 -1.069 -0.231 -1.673 0.437 0.105
-2.630 1.762 -1.069 3.304 -0.259 0.437 -0.905 0.095
0.109 -0.085 -0.231 -0.259 5.364 0.105 0.095 -1.732
0.526 -0.314 -1.673 0.437 0.105 0.568 -0.160 -0.042
0.946 -0.557 0.437 -0.905 0.095 -0.160 0.285 -0.035
-0.047 0.034 0.105 0.095 -1.732 -0.042 -0.035 0.585
total augmentation occupancy for first ion, spin component: 2
0.600 -0.402 -0.011 -0.035 -0.008 -0.012 -0.019 0.002
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-0.011 0.142 0.233 0.233 0.005 -0.054 -0.007 0.001
-0.035 0.287 0.233 0.565 0.006 -0.008 -0.061 0.002
-0.008 0.012 0.005 0.006 0.113 0.001 0.001 -0.047
-0.012 -0.007 -0.054 -0.008 0.001 0.018 -0.004 -0.001
-0.019 -0.015 -0.007 -0.061 0.001 -0.004 0.010 -0.001
0.002 -0.002 0.001 0.002 -0.047 -0.001 -0.001 0.018
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1614.39279 1403.09474 243.91157 179.57467 -433.36421 -293.00404
Hartree 2116.07721 1949.78145 1104.74113 102.04305 -341.58421 -234.17805
E(xc) -214.35757 -214.25652 -215.07134 0.32876 -0.06604 0.06672
Local -4285.16081 -3909.59332 -1933.51336 -272.75135 768.93188 522.88267
n-local -86.41004 -90.50749 -95.35292 0.92139 -1.95320 -3.81976
augment 13.39368 14.30216 15.89917 -0.23844 0.49774 1.12217
Kinetic 838.11532 843.11484 875.11525 -9.81299 7.45887 6.75236
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0052740 -3.1199828 -3.3263571 0.0651010 -0.0791708 -0.1779315
in kB -0.4012485 -0.4165638 -0.4441178 0.0086919 -0.0105705 -0.0237565
external PRESSURE = -0.4206434 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.243E+02 -.472E+02 -.134E+03 0.240E+02 0.479E+02 0.135E+03 0.236E+00 -.729E+00 -.452E+00 0.451E-03 -.985E-03 -.373E-02
0.479E+02 0.115E+03 0.110E+02 -.478E+02 -.118E+03 -.963E+01 -.128E+00 0.284E+01 -.137E+01 0.118E-03 0.134E-02 0.254E-02
-.295E+02 -.791E+02 -.282E+02 0.300E+02 0.806E+02 0.284E+02 -.575E+00 -.151E+01 -.245E+00 -.145E-02 -.204E-02 0.605E-03
0.158E+03 0.109E+03 -.770E+02 -.164E+03 -.111E+03 0.791E+02 0.611E+01 0.215E+01 -.207E+01 0.122E-02 0.147E-02 -.228E-02
-.167E+03 -.110E+03 0.677E+02 0.171E+03 0.115E+03 -.705E+02 -.399E+01 -.490E+01 0.276E+01 -.690E-02 0.263E-02 -.262E-02
0.147E+03 -.149E+03 -.156E+02 -.152E+03 0.153E+03 0.171E+02 0.501E+01 -.442E+01 -.152E+01 0.345E-02 0.320E-02 -.380E-03
0.344E+02 0.249E+02 0.390E+02 -.378E+02 -.269E+02 -.433E+02 0.339E+01 0.209E+01 0.422E+01 -.116E-03 0.124E-03 0.220E-03
0.580E+01 -.520E+02 0.264E+02 -.646E+01 0.566E+02 -.292E+02 0.658E+00 -.458E+01 0.287E+01 -.231E-04 -.146E-03 0.180E-03
-.302E+02 -.958E+01 -.466E+02 0.334E+02 0.994E+01 0.512E+02 -.318E+01 -.361E+00 -.461E+01 -.235E-03 -.164E-03 -.136E-03
0.160E+02 0.759E+02 -.272E+02 -.159E+02 -.813E+02 0.288E+02 -.129E+00 0.546E+01 -.159E+01 0.327E-03 0.913E-05 0.124E-04
0.387E+02 -.161E+02 -.657E+02 -.403E+02 0.191E+02 0.701E+02 0.157E+01 -.302E+01 -.439E+01 0.379E-03 -.286E-03 -.102E-02
0.659E+02 0.151E+02 0.369E+02 -.697E+02 -.146E+02 -.410E+02 0.379E+01 -.565E+00 0.406E+01 0.105E-02 -.368E-03 0.183E-03
-.797E+02 0.118E+02 0.200E+02 0.849E+02 -.139E+02 -.211E+02 -.519E+01 0.207E+01 0.107E+01 -.713E-03 0.393E-03 0.155E-04
-.491E+01 -.371E+02 0.678E+02 0.273E+01 0.392E+02 -.725E+02 0.218E+01 -.206E+01 0.475E+01 0.844E-04 -.366E-03 0.124E-02
-.336E+02 -.622E+02 -.358E+02 0.341E+02 0.663E+02 0.395E+02 -.510E+00 -.414E+01 -.368E+01 -.171E-02 -.688E-03 -.103E-02
0.776E+02 0.635E+01 0.605E+01 -.826E+02 -.884E+01 -.647E+01 0.500E+01 0.249E+01 0.413E+00 -.102E-02 -.301E-03 0.586E-04
0.131E+02 -.460E+02 -.628E+02 -.124E+02 0.479E+02 0.680E+02 -.633E+00 -.191E+01 -.522E+01 0.946E-03 0.541E-03 0.682E-03
0.172E+02 -.690E+02 0.399E+02 -.172E+02 0.734E+02 -.435E+02 -.773E-01 -.443E+01 0.354E+01 0.625E-03 0.679E-03 -.124E-03
-.754E+02 0.196E+03 -.214E+02 0.101E+03 -.218E+03 0.115E+02 -.252E+02 0.218E+02 0.987E+01 0.120E-02 -.574E-02 -.441E-02
-.168E+03 0.142E+03 0.191E+01 0.177E+03 -.176E+03 -.210E+01 -.881E+01 0.343E+02 0.223E+00 -.706E-02 0.460E-03 -.322E-01
0.243E+02 -.658E+02 0.159E+03 -.128E+02 0.599E+02 -.189E+03 -.115E+02 0.596E+01 0.299E+02 0.772E-02 -.106E-01 -.156E-01
-----------------------------------------------------------------------------------------------
0.320E+02 -.465E+02 -.385E+02 0.568E-13 -.142E-13 0.853E-13 -.320E+02 0.466E+02 0.386E+02 -.165E-02 -.108E-01 -.578E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.42639 9.65108 10.83634 0.009943 0.001841 0.005944
23.60324 9.88849 9.29647 0.024189 0.033002 0.017259
24.16055 11.01466 9.66589 -0.019179 -0.037308 -0.016108
4.57162 7.75324 11.45775 -0.005787 0.006683 0.001433
8.71223 10.50410 9.66086 -0.007635 0.002566 0.001501
4.47611 11.49836 10.19682 0.001082 0.000813 -0.004941
22.96700 9.51142 8.49966 -0.003958 -0.000338 -0.004886
24.03155 11.94475 9.08985 0.000516 0.000857 0.001616
24.78306 11.09272 10.56438 -0.003591 0.001147 -0.003460
4.59654 6.69842 11.76547 -0.004744 0.002895 -0.003420
4.26675 8.36418 12.32525 -0.001635 -0.011776 -0.001122
3.82383 7.87229 10.65566 0.006485 0.000032 0.008075
9.71428 10.10336 9.45495 -0.000991 -0.004473 -0.005015
8.28394 10.90861 8.72954 0.008203 -0.000353 0.008902
8.80338 11.32190 10.39606 0.010245 -0.006522 -0.008475
3.49542 11.00231 10.11840 -0.007392 -0.007585 -0.006385
4.60756 11.86587 11.22808 -0.006719 0.006617 0.003450
4.49299 12.35693 9.51026 -0.002345 0.006016 -0.004146
5.87459 8.10149 10.99093 -0.002319 0.001493 0.007240
7.91269 9.42938 10.16190 -0.003612 0.009915 0.004431
5.52170 10.60250 9.81648 0.009243 -0.005519 -0.001891
-----------------------------------------------------------------------------------
total drift: -0.005818 0.006949 0.011402
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.3340623718 eV
energy without entropy= -112.3398602772 energy(sigma->0) = -112.33599501
d Force = 0.4526957E-04[-0.989E-06, 0.915E-04] d Energy = 0.4632344E-04-0.105E-05
d Force = 0.9398408E-01[ 0.942E-01, 0.938E-01] d Ewald = 0.9398409E-01-0.117E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 222( 1) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.2270091E-04 (-0.4825470E-03)
number of electron 54.0000016 magnetization 1.9999993
augmentation part 2.4463029 magnetization 0.0648510
free energy = -0.112334089762E+03 energy without entropy= -0.112339887668E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 222( 2) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.8841175E-05 (-0.1159965E-04)
number of electron 54.0000016 magnetization 1.9999993
augmentation part 2.4463243 magnetization 0.0648568
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8521
0.8521
free energy = -0.112334098604E+03 energy without entropy= -0.112339896509E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 222( 3) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.1894241E-05 (-0.5324416E-06)
number of electron 54.0000016 magnetization 1.9999993
augmentation part 2.4463243 magnetization 0.0648568
free energy = -0.112334096709E+03 energy without entropy= -0.112339894615E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.0328 2 -59.0271 3 -58.9126 4 -59.7067 5 -59.5896
6 -59.7740 7 -42.8227 8 -42.3531 9 -42.3301 10 -41.9534
11 -42.0172 12 -41.9401 13 -41.8679 14 -41.7971 15 -41.9001
16 -42.0240 17 -42.0725 18 -42.0227 19 -80.5181 20 -80.4829
21 -80.6120
E-fermi : -4.3702 XC(G=0): -0.2847 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.6492 1.00000
2 -25.0661 1.00000
3 -24.9853 1.00000
4 -18.9804 1.00000
5 -17.3185 1.00000
6 -16.8419 1.00000
7 -16.5642 1.00000
8 -14.1418 1.00000
9 -13.2347 1.00000
10 -12.0175 1.00000
11 -11.7387 1.00000
12 -11.2815 1.00000
13 -11.1507 1.00000
14 -10.9357 1.00000
15 -10.8534 1.00000
16 -10.7223 1.00000
17 -10.5918 1.00000
18 -10.4723 1.00000
19 -10.3644 1.00000
20 -8.4061 1.00000
21 -7.7004 1.00000
22 -7.4387 1.00000
23 -7.3305 1.00000
24 -7.0451 1.00000
25 -6.8656 1.00000
26 -6.5147 1.00000
27 -5.4532 1.00000
28 -4.5386 1.00000
29 -1.1051 -0.00000
30 -0.5958 -0.00000
31 -0.3328 -0.00000
32 -0.3134 -0.00000
33 -0.0855 -0.00000
34 0.0173 -0.00000
35 0.0749 -0.00000
36 0.1657 -0.00000
37 0.1964 -0.00000
38 0.2200 -0.00000
39 0.2850 -0.00000
40 0.3177 -0.00000
41 0.3403 -0.00000
42 0.3959 -0.00000
43 0.4115 -0.00000
44 0.4858 -0.00000
45 0.5098 -0.00000
46 0.5142 -0.00000
47 0.5560 -0.00000
48 0.5700 -0.00000
49 0.5972 -0.00000
50 0.6262 -0.00000
51 0.6696 -0.00000
52 0.6753 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5348 1.00000
2 -24.9497 1.00000
3 -24.8787 1.00000
4 -18.5824 1.00000
5 -17.2819 1.00000
6 -16.8118 1.00000
7 -16.5365 1.00000
8 -13.6648 1.00000
9 -13.1134 1.00000
10 -11.9468 1.00000
11 -11.6682 1.00000
12 -11.0536 1.00000
13 -10.9657 1.00000
14 -10.9033 1.00000
15 -10.8123 1.00000
16 -10.7034 1.00000
17 -10.5671 1.00000
18 -10.3390 1.00000
19 -10.1526 1.00000
20 -8.1161 1.00000
21 -7.6140 1.00000
22 -7.2959 1.00000
23 -7.2358 1.00000
24 -6.8432 1.00000
25 -6.7639 1.00000
26 -6.4498 1.00000
27 -2.9389 -0.00000
28 -2.8475 -0.00000
29 -0.8209 -0.00000
30 -0.5163 -0.00000
31 -0.2304 -0.00000
32 -0.2043 -0.00000
33 -0.0407 -0.00000
34 0.1080 -0.00000
35 0.1713 -0.00000
36 0.1829 -0.00000
37 0.2768 -0.00000
38 0.2888 -0.00000
39 0.3349 -0.00000
40 0.3737 -0.00000
41 0.4250 -0.00000
42 0.4443 -0.00000
43 0.4763 -0.00000
44 0.5196 -0.00000
45 0.5441 -0.00000
46 0.5647 -0.00000
47 0.5861 -0.00000
48 0.6214 -0.00000
49 0.6400 -0.00000
50 0.6683 -0.00000
51 0.6869 -0.00000
52 0.7162 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.690 27.478 0.000 0.003 0.001 0.000 0.006 0.002
27.478 38.352 0.000 0.004 0.001 0.000 0.008 0.002
0.000 0.000 4.367 0.002 -0.000 8.147 0.004 -0.001
0.003 0.004 0.002 4.370 -0.000 0.004 8.152 -0.001
0.001 0.001 -0.000 -0.000 4.366 -0.001 -0.001 8.146
0.000 0.000 8.147 0.004 -0.001 15.210 0.007 -0.001
0.006 0.008 0.004 8.152 -0.001 0.007 15.219 -0.001
0.002 0.002 -0.001 -0.001 8.146 -0.001 -0.001 15.207
pseudopotential strength for first ion, spin component: 2
19.620 27.381 -0.011 -0.019 0.000 -0.020 -0.035 0.000
27.381 38.218 -0.015 -0.026 0.000 -0.028 -0.048 0.001
-0.011 -0.015 4.341 -0.005 -0.001 8.098 -0.010 -0.002
-0.019 -0.026 -0.005 4.333 -0.001 -0.010 8.084 -0.001
0.000 0.000 -0.001 -0.001 4.342 -0.002 -0.001 8.101
-0.020 -0.028 8.098 -0.010 -0.002 15.119 -0.018 -0.003
-0.035 -0.048 -0.010 8.084 -0.001 -0.018 15.092 -0.002
0.000 0.001 -0.002 -0.001 8.101 -0.003 -0.002 15.124
total augmentation occupancy for first ion, spin component: 1
10.216 -5.336 -1.452 -2.631 0.110 0.525 0.946 -0.048
-5.336 3.112 0.985 1.762 -0.086 -0.314 -0.557 0.034
-1.452 0.985 5.197 -1.069 -0.232 -1.673 0.437 0.105
-2.631 1.762 -1.069 3.304 -0.259 0.437 -0.905 0.095
0.110 -0.086 -0.232 -0.259 5.366 0.105 0.095 -1.733
0.525 -0.314 -1.673 0.437 0.105 0.567 -0.160 -0.042
0.946 -0.557 0.437 -0.905 0.095 -0.160 0.285 -0.035
-0.048 0.034 0.105 0.095 -1.733 -0.042 -0.035 0.585
total augmentation occupancy for first ion, spin component: 2
0.600 -0.402 -0.011 -0.035 -0.008 -0.012 -0.019 0.002
-0.402 0.370 0.142 0.287 0.012 -0.007 -0.015 -0.002
-0.011 0.142 0.233 0.233 0.005 -0.054 -0.007 0.001
-0.035 0.287 0.233 0.565 0.006 -0.008 -0.061 0.002
-0.008 0.012 0.005 0.006 0.113 0.001 0.001 -0.047
-0.012 -0.007 -0.054 -0.008 0.001 0.018 -0.004 -0.001
-0.019 -0.015 -0.007 -0.061 0.001 -0.004 0.010 -0.001
0.002 -0.002 0.001 0.002 -0.047 -0.001 -0.001 0.018
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1614.62517 1403.04264 243.83207 179.63625 -433.38246 -292.93270
Hartree 2116.22600 1949.71391 1104.77077 102.06437 -341.65106 -234.09921
E(xc) -214.35911 -214.25793 -215.07317 0.32903 -0.06603 0.06675
Local -4285.52655 -3909.44617 -1933.49265 -272.81493 769.03438 522.72573
n-local -86.40854 -90.51640 -95.35149 0.91998 -1.95530 -3.81607
augment 13.39255 14.30257 15.89922 -0.23876 0.49785 1.12211
Kinetic 838.12145 843.13992 875.13970 -9.81936 7.46275 6.75095
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9848746 -3.0773149 -3.3314023 0.0765896 -0.0598646 -0.1824455
in kB -0.3985249 -0.4108670 -0.4447914 0.0102258 -0.0079928 -0.0243592
external PRESSURE = -0.4180611 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.243E+02 -.472E+02 -.134E+03 0.240E+02 0.479E+02 0.135E+03 0.235E+00 -.736E+00 -.446E+00 0.307E-03 -.513E-03 -.194E-02
0.480E+02 0.116E+03 0.111E+02 -.478E+02 -.118E+03 -.970E+01 -.137E+00 0.283E+01 -.138E+01 -.446E-02 -.550E-02 -.244E-02
-.295E+02 -.793E+02 -.282E+02 0.301E+02 0.808E+02 0.285E+02 -.562E+00 -.149E+01 -.235E+00 0.221E-02 0.585E-02 0.232E-02
0.158E+03 0.109E+03 -.770E+02 -.164E+03 -.111E+03 0.791E+02 0.611E+01 0.215E+01 -.207E+01 0.161E-02 -.832E-05 -.141E-02
-.167E+03 -.110E+03 0.678E+02 0.171E+03 0.115E+03 -.705E+02 -.399E+01 -.490E+01 0.276E+01 -.215E-02 0.324E-03 -.129E-02
0.147E+03 -.149E+03 -.155E+02 -.152E+03 0.153E+03 0.170E+02 0.501E+01 -.441E+01 -.152E+01 0.158E-02 0.113E-02 0.275E-03
0.344E+02 0.249E+02 0.390E+02 -.378E+02 -.269E+02 -.432E+02 0.339E+01 0.209E+01 0.421E+01 -.482E-04 0.152E-04 0.209E-03
0.579E+01 -.520E+02 0.263E+02 -.645E+01 0.566E+02 -.292E+02 0.656E+00 -.458E+01 0.287E+01 0.149E-03 0.263E-03 0.245E-03
-.302E+02 -.960E+01 -.466E+02 0.334E+02 0.996E+01 0.512E+02 -.318E+01 -.363E+00 -.460E+01 0.798E-04 0.356E-03 0.103E-03
0.160E+02 0.759E+02 -.272E+02 -.159E+02 -.814E+02 0.288E+02 -.128E+00 0.546E+01 -.159E+01 0.292E-03 -.391E-03 0.655E-04
0.387E+02 -.161E+02 -.657E+02 -.403E+02 0.191E+02 0.701E+02 0.157E+01 -.301E+01 -.439E+01 0.157E-03 0.178E-03 -.125E-03
0.659E+02 0.151E+02 0.369E+02 -.697E+02 -.146E+02 -.410E+02 0.379E+01 -.566E+00 0.406E+01 0.213E-03 -.228E-03 -.422E-03
-.797E+02 0.118E+02 0.201E+02 0.849E+02 -.139E+02 -.211E+02 -.519E+01 0.207E+01 0.107E+01 -.152E-03 0.931E-04 0.617E-05
-.490E+01 -.371E+02 0.677E+02 0.273E+01 0.391E+02 -.725E+02 0.218E+01 -.206E+01 0.475E+01 -.152E-04 -.116E-03 0.125E-03
-.336E+02 -.622E+02 -.358E+02 0.341E+02 0.663E+02 0.395E+02 -.513E+00 -.414E+01 -.368E+01 -.772E-03 -.979E-04 -.195E-03
0.776E+02 0.635E+01 0.606E+01 -.826E+02 -.885E+01 -.648E+01 0.500E+01 0.249E+01 0.414E+00 0.621E-04 0.196E-03 0.166E-03
0.131E+02 -.460E+02 -.628E+02 -.124E+02 0.479E+02 0.680E+02 -.631E+00 -.191E+01 -.522E+01 0.427E-03 -.282E-05 -.215E-03
0.172E+02 -.689E+02 0.399E+02 -.172E+02 0.734E+02 -.435E+02 -.770E-01 -.443E+01 0.353E+01 0.299E-03 -.891E-04 0.299E-03
-.754E+02 0.196E+03 -.214E+02 0.101E+03 -.218E+03 0.115E+02 -.253E+02 0.218E+02 0.988E+01 0.294E-02 -.184E-02 -.476E-02
-.168E+03 0.142E+03 0.179E+01 0.177E+03 -.176E+03 -.197E+01 -.882E+01 0.343E+02 0.200E+00 -.116E-02 -.405E-02 -.158E-01
0.243E+02 -.658E+02 0.159E+03 -.128E+02 0.599E+02 -.189E+03 -.115E+02 0.596E+01 0.299E+02 -.685E-03 -.158E-02 -.582E-02
-----------------------------------------------------------------------------------------------
0.321E+02 -.465E+02 -.385E+02 -.711E-14 0.000E+00 -.568E-13 -.321E+02 0.466E+02 0.386E+02 0.879E-03 -.601E-02 -.306E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.42647 9.65131 10.83658 0.008017 -0.002114 0.009865
23.60352 9.88871 9.29654 -0.005110 -0.013508 -0.006686
24.16033 11.01420 9.66566 0.007724 0.014139 0.003379
4.57159 7.75325 11.45778 -0.008382 0.012799 0.000094
8.71240 10.50396 9.66096 -0.011678 0.007461 -0.004657
4.47606 11.49813 10.19672 0.001104 0.011247 -0.007132
22.96695 9.51141 8.49962 0.003509 0.003116 0.004198
24.03148 11.94480 9.08980 0.000714 -0.006942 0.005074
24.78302 11.09276 10.56443 -0.009296 -0.000600 -0.011886
4.59640 6.69849 11.76524 -0.004090 -0.000880 -0.002633
4.26668 8.36402 12.32544 -0.001050 -0.012604 -0.002553
3.82369 7.87254 10.65575 0.008369 -0.000067 0.009444
9.71431 10.10317 9.45460 -0.001100 -0.005753 -0.004529
8.28383 10.90860 8.72956 0.010295 -0.003740 0.015289
8.80402 11.32196 10.39588 0.009763 -0.007568 -0.008533
3.49546 11.00217 10.11816 -0.011207 -0.010457 -0.006950
4.60718 11.86596 11.22789 -0.006129 0.006177 0.005422
4.49291 12.35689 9.51015 -0.002377 0.002874 -0.002792
5.87453 8.10164 10.99107 -0.001351 0.003524 0.006931
7.91279 9.42955 10.16250 0.000341 0.010636 0.002539
5.52178 10.60256 9.81665 0.011935 -0.007741 -0.003885
-----------------------------------------------------------------------------------
total drift: -0.005124 0.006614 0.012972
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.3340967093 eV
energy without entropy= -112.3398946147 energy(sigma->0) = -112.33602934
d Force = 0.3505902E-04[ 0.368E-05, 0.664E-04] d Energy = 0.3433751E-04 0.722E-06
d Force =-0.1007702E+00[-0.101E+00,-0.101E+00] d Ewald =-0.1007702E+00-0.273E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000034 1 .order -0.000035 -0.000066 -0.000004
(g-gl).g = 0.256E-03 g.g = 0.275E-03 gl.gl = 0.397E-03
g(Force) = 0.275E-03 g(Stress)= 0.000E+00 ortho =-0.282E-05
gamma = 0.64461
trial = 0.24322
opt step = 0.25750 (harmonic = 0.25750) maximal distance =0.00068011
next E = -112.334098 (d E = -0.00004)
--------------------------------------------------------------------------------------------------------
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 0.687 0.896 0.338 1.921
2 0.717 1.366 0.023 2.106
3 0.697 1.488 0.029 2.214
4 0.666 1.449 0.040 2.155
5 0.667 1.449 0.040 2.155
6 0.666 1.449 0.040 2.155
7 0.159 0.002 0.000 0.162
8 0.160 0.002 0.000 0.162
9 0.161 0.002 0.000 0.164
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 0.169
13 0.167 0.002 0.000 0.169
14 0.166 0.002 0.000 0.168
15 0.166 0.002 0.000 0.168
16 0.167 0.002 0.000 0.169
17 0.166 0.002 0.000 0.168
18 0.167 0.002 0.000 0.169
19 1.245 2.920 0.012 4.177
20 1.245 2.920 0.012 4.177
21 1.244 2.919 0.012 4.175
--------------------------------------------------
tot 9.81 16.88 0.55 27.24
magnetization (x)
# of ion s p d tot
------------------------------------------
1 0.084 0.133 0.020 0.236
2 0.045 0.363 -0.002 0.406
3 -0.002 -0.036 0.008 -0.030
4 -0.000 -0.000 0.000 -0.000
5 -0.000 -0.000 0.000 -0.000
6 0.001 0.000 0.000 0.001
7 0.003 0.000 0.000 0.004
8 0.013 -0.000 -0.000 0.013
9 0.008 -0.000 -0.000 0.008
10 0.000 0.000 0.000 0.000
11 0.000 0.000 -0.000 0.000
12 0.000 0.000 0.000 0.000
13 0.000 0.000 0.000 0.000
14 0.000 0.000 0.000 0.000
15 0.000 0.000 -0.000 0.000
16 0.000 0.000 0.000 0.000
17 0.000 0.000 0.000 0.000
18 -0.000 0.000 0.000 -0.000
19 0.005 0.058 0.000 0.063
20 0.005 0.053 0.000 0.058
21 0.005 0.060 0.000 0.065
--------------------------------------------------
tot 0.17 0.63 0.03 0.82
total amount of memory used by VASP MPI-rank0 620650. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1706. kBytes
fftplans : 103494. kBytes
grid : 394665. kBytes
one-center: 129. kBytes
wavefun : 90656. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 20407.941
User time (sec): 15866.251
System time (sec): 4541.689
Elapsed time (sec): 20487.655
Maximum memory used (kb): 1430060.
Average memory used (kb): N/A
Minor page faults: 14398484
Major page faults: 0
Voluntary context switches: 613105